Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_M062X_opt_carbontetrachloride.com Output=isavuconazole_2113413_M062X_opt_carbontetrachloride.log Initial command: /opt/g16/l1.exe "/tmp/Gau-92191.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= 92193. 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=carbontetrachloride) ---------------------------------------------------------------------- 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=11,74=-55,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=11/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=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=11,74=-55,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=11/2; 7/30=1/1,2,3,16; 1/7=1,18=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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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 = 0.00575 SCF Done: E(RM062X) = -1754.21421810 A.U. after 15 cycles NFock= 15 Conv=0.71D-08 -V/T= 2.0069 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97473 -25.28577 -25.27389 -19.67544 -14.87170 Alpha occ. eigenvalues -- -14.81150 -14.77944 -14.76889 -14.76726 -10.66411 Alpha occ. eigenvalues -- -10.66100 -10.65081 -10.64142 -10.63308 -10.62714 Alpha occ. eigenvalues -- -10.61412 -10.61355 -10.60896 -10.60353 -10.60079 Alpha occ. eigenvalues -- -10.59467 -10.59447 -10.59126 -10.58680 -10.58037 Alpha occ. eigenvalues -- -10.57893 -10.57844 -10.57388 -10.56849 -10.55151 Alpha occ. eigenvalues -- -8.32011 -6.23979 -6.23750 -6.23563 -1.38140 Alpha occ. eigenvalues -- -1.37429 -1.22225 -1.19383 -1.09634 -1.03304 Alpha occ. eigenvalues -- -1.02013 -1.01604 -0.98590 -0.96797 -0.95387 Alpha occ. eigenvalues -- -0.91075 -0.90658 -0.86594 -0.86432 -0.85712 Alpha occ. eigenvalues -- -0.84764 -0.81579 -0.75105 -0.73558 -0.73137 Alpha occ. eigenvalues -- -0.71799 -0.71086 -0.70814 -0.69830 -0.66574 Alpha occ. eigenvalues -- -0.65277 -0.64371 -0.64032 -0.63747 -0.62136 Alpha occ. eigenvalues -- -0.61661 -0.59968 -0.59691 -0.57905 -0.57241 Alpha occ. eigenvalues -- -0.56968 -0.56520 -0.55147 -0.54240 -0.53791 Alpha occ. eigenvalues -- -0.53405 -0.52512 -0.51560 -0.51157 -0.51135 Alpha occ. eigenvalues -- -0.50622 -0.49486 -0.49444 -0.47992 -0.47818 Alpha occ. eigenvalues -- -0.47460 -0.46418 -0.45442 -0.44799 -0.44432 Alpha occ. eigenvalues -- -0.44206 -0.43111 -0.42257 -0.41971 -0.40440 Alpha occ. eigenvalues -- -0.39882 -0.39359 -0.36889 -0.36661 -0.35942 Alpha occ. eigenvalues -- -0.35721 -0.34843 -0.34256 -0.33491 -0.32734 Alpha occ. eigenvalues -- -0.31044 -0.28719 -0.27116 Alpha virt. eigenvalues -- -0.06620 -0.03416 -0.00014 0.01762 0.03300 Alpha virt. eigenvalues -- 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0.000000 -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 -0.000230 0.000003 -0.000000 0.000000 -0.000000 -0.000020 22 C 0.012437 -0.000074 0.000002 0.000001 -0.000015 -0.000059 23 C -0.074807 -0.020172 0.000186 -0.000001 -0.000234 0.012563 24 C 0.340846 -0.047933 0.006354 0.000683 0.006408 -0.038836 25 C 4.812821 0.553216 -0.027457 -0.024405 -0.030646 0.505024 26 C 0.553216 4.942571 0.520320 -0.041954 -0.049250 -0.067819 27 C -0.027457 0.520320 4.830634 0.546866 -0.031188 -0.048020 28 C -0.024405 -0.041954 0.546866 4.896661 0.543950 -0.039650 29 C -0.030646 -0.049250 -0.031188 0.543950 4.854615 0.499766 30 C 0.505024 -0.067819 -0.048020 -0.039650 0.499766 4.970788 31 C 0.001071 0.005111 -0.037990 0.238681 -0.038110 0.004660 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 -0.006111 0.002675 0.000121 -0.000001 0.000003 -0.000205 38 H -0.034923 0.371141 -0.031024 0.003360 0.000567 0.004589 39 H 0.002539 -0.027082 0.378137 -0.038951 0.003762 0.000597 40 H 0.002694 0.000565 0.003825 -0.040037 0.378853 -0.027013 41 H -0.037740 0.004384 0.000512 0.003382 -0.033405 0.377162 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 0.001759 -0.000002 0.003653 2 F -0.000000 -0.000000 -0.000000 -0.001161 0.000413 0.000000 3 F 0.000000 0.000000 0.001829 -0.000010 -0.000008 0.000449 4 O 0.000000 0.000005 0.000000 0.005310 0.000000 0.001466 5 H -0.000000 -0.000041 -0.000012 0.000332 -0.000000 -0.000107 6 N 0.000000 -0.039943 -0.027970 0.000000 0.000000 0.000000 7 N 0.000000 -0.048104 0.002610 -0.000027 -0.000000 0.000006 8 N 0.000000 0.004897 -0.043894 0.000008 -0.000000 0.000114 9 N -0.000000 -0.000000 -0.000000 0.000082 -0.000001 -0.000833 10 N 0.890436 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.406242 0.005670 -0.000001 -0.000000 0.000000 12 C 0.000000 0.006067 0.395568 -0.000001 -0.000000 -0.000001 13 C 0.000000 -0.000111 0.001301 0.000214 0.000000 -0.004519 14 C -0.000000 0.000000 -0.000043 -0.003325 -0.000008 -0.026110 15 C 0.000000 0.000000 0.000090 -0.038541 0.000145 -0.021927 16 C 0.000000 0.000000 -0.000001 0.368841 0.002922 0.002300 17 C 0.000000 -0.000000 -0.000000 -0.021093 -0.042466 0.000102 18 C -0.000000 -0.000000 0.000000 0.005103 0.364795 0.000047 19 C -0.000000 0.000000 -0.000001 0.000697 -0.023318 0.000209 20 C 0.000000 0.000000 -0.000015 0.003336 0.003362 -0.007361 21 C -0.000000 0.000000 0.000004 -0.000636 0.000132 0.386368 22 C 0.000000 0.000000 0.000000 0.000890 -0.000008 -0.017884 23 C -0.000000 -0.000000 -0.000000 -0.000099 0.000000 0.000019 24 C -0.000002 0.000000 0.000000 0.000000 0.000000 0.000425 25 C 0.001071 -0.000000 -0.000000 0.000000 -0.000000 -0.000022 26 C 0.005111 -0.000000 0.000000 0.000000 -0.000000 -0.000000 27 C -0.037990 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.238681 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.038110 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004660 -0.000000 0.000000 0.000000 -0.000000 -0.000006 31 C 4.695654 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.500300 -0.000091 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000091 0.473366 0.000000 -0.000000 -0.000000 34 H 0.000000 -0.000000 0.000000 0.508691 -0.000087 -0.000119 35 H -0.000000 -0.000000 -0.000000 -0.000087 0.522407 -0.000003 36 H 0.000000 0.000000 -0.000000 -0.000119 -0.000003 0.484155 37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000201 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.004708 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.004894 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 0.001300 -0.000010 0.000000 0.001504 43 H -0.000000 -0.000001 -0.000012 -0.000008 -0.000000 0.000612 37 38 39 40 41 42 1 S -0.028391 0.000015 -0.000000 -0.000000 0.000096 -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 0.007652 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002818 5 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000077 6 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000245 7 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003614 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.035957 9 N 0.004224 0.000018 0.000001 -0.000003 0.014710 -0.000004 10 N 0.000000 -0.000000 0.000564 0.000540 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000237 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.001826 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.384141 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000001 -0.026908 15 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.001475 16 C -0.000002 0.000000 -0.000000 0.000000 0.000000 -0.000208 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 0.000128 20 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000275 21 C -0.000068 0.000000 0.000000 -0.000000 -0.000033 0.000959 22 C 0.002091 -0.000003 -0.000000 0.000000 -0.000288 0.000271 23 C 0.360362 0.004818 0.000005 0.000001 0.000607 -0.000000 24 C -0.004018 -0.010983 -0.000167 -0.000165 -0.010989 0.000000 25 C -0.006111 -0.034923 0.002539 0.002694 -0.037740 0.000000 26 C 0.002675 0.371141 -0.027082 0.000565 0.004384 -0.000000 27 C 0.000121 -0.031024 0.378137 0.003825 0.000512 -0.000000 28 C -0.000001 0.003360 -0.038951 -0.040037 0.003382 0.000000 29 C 0.000003 0.000567 0.003762 0.378853 -0.033405 -0.000000 30 C -0.000205 0.004589 0.000597 -0.027013 0.377162 -0.000000 31 C 0.000000 -0.000201 -0.004708 -0.004894 -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 0.001300 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 0.001504 37 H 0.478529 0.001763 -0.000000 0.000000 -0.000008 0.000000 38 H 0.001763 0.553309 -0.004121 0.000015 -0.000132 0.000000 39 H -0.000000 -0.004121 0.525497 -0.000132 0.000014 0.000000 40 H 0.000000 0.000015 -0.000132 0.525682 -0.003923 -0.000000 41 H -0.000008 -0.000132 0.000014 -0.003923 0.521980 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.508115 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.019618 43 1 S 0.000050 2 F -0.000000 3 F 0.000308 4 O 0.000053 5 H 0.000112 6 N -0.000143 7 N 0.000222 8 N -0.042698 9 N -0.000003 10 N 0.000000 11 C 0.000165 12 C 0.000991 13 C 0.387019 14 C -0.041638 15 C 0.005706 16 C -0.000083 17 C 0.000000 18 C 0.000000 19 C 0.000002 20 C 0.000056 21 C -0.003689 22 C -0.000069 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 -0.000012 34 H -0.000008 35 H -0.000000 36 H 0.000612 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.019618 43 H 0.519265 Mulliken charges: 1 1 S 0.339593 2 F -0.295084 3 F -0.291291 4 O -0.588494 5 H 0.379213 6 N -0.501379 7 N -0.336730 8 N -0.285775 9 N -0.498290 10 N -0.493230 11 C 0.223533 12 C 0.286648 13 C -0.093217 14 C 0.295377 15 C -0.127327 16 C -0.136711 17 C 0.325735 18 C -0.172512 19 C -0.100690 20 C 0.331035 21 C -0.158135 22 C 0.088976 23 C -0.391799 24 C 0.254072 25 C 0.066778 26 C -0.150960 27 C -0.111545 28 C 0.048860 29 C -0.106186 30 C -0.142878 31 C 0.250466 32 H 0.170774 33 H 0.190303 34 H 0.169853 35 H 0.171724 36 H 0.197391 37 H 0.189037 38 H 0.141792 39 H 0.164043 40 H 0.163991 41 H 0.163774 42 H 0.175863 43 H 0.193401 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.339593 2 F -0.295084 3 F -0.291291 4 O -0.209281 6 N -0.501379 7 N -0.336730 8 N -0.285775 9 N -0.498290 10 N -0.493230 11 C 0.394306 12 C 0.476951 13 C 0.276047 14 C 0.295377 15 C -0.127327 16 C 0.033142 17 C 0.325735 18 C -0.000788 19 C -0.100690 20 C 0.331035 21 C 0.039256 22 C 0.088976 23 C -0.202762 24 C 0.254072 25 C 0.066778 26 C -0.009168 27 C 0.052498 28 C 0.048860 29 C 0.057805 30 C 0.020896 31 C 0.250466 Electronic spatial extent (au): = 99976.6346 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6384 Y= -3.8839 Z= -2.8652 Tot= 5.5005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -160.6561 YY= -230.3736 ZZ= -290.6642 XY= 22.2525 XZ= 26.5048 YZ= -62.9852 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 66.5752 YY= -3.1423 ZZ= -63.4329 XY= 22.2525 XZ= 26.5048 YZ= -62.9852 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -973.7957 YYY= -4593.2332 ZZZ= -6124.9995 XYY= -181.1272 XXY= -1195.0877 XXZ= -1092.0157 XZZ= -181.7013 YZZ= -2820.4622 YYZ= -1982.3029 XYZ= 259.0569 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7518.0374 YYYY= -68786.2050 ZZZZ= -113709.6671 XXXY= -6923.5575 XXXZ= -3977.8072 YYYX= -6519.7572 YYYZ= -35993.5672 ZZZX= -3030.1026 ZZZY= -56276.1677 XXYY= -10597.8306 XXZZ= -12226.9024 YYZZ= -37605.4224 XXYZ= -8234.3104 YYXZ= 754.4184 ZZXY= -568.2652 N-N= 2.863366196036D+03 E-N=-9.832475614476D+03 KE= 1.742184149424D+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 -0.000178016 0.000535711 0.000505790 2 9 -0.001243019 -0.000494052 -0.000390801 3 9 -0.000866205 0.000220917 0.000214489 4 8 0.000237704 -0.000220301 -0.003529530 5 1 -0.000810335 0.000656284 0.003288163 6 7 -0.000269841 -0.000358718 -0.000818414 7 7 0.000604071 0.000721559 -0.000437793 8 7 -0.000256240 0.000121057 -0.001504311 9 7 0.000167692 0.000592779 0.000189274 10 7 -0.000137035 0.000242326 0.000546912 11 6 -0.001032870 -0.002155638 -0.001048714 12 6 0.000489433 0.001699187 0.002879638 13 6 0.000764784 0.000760689 0.000900166 14 6 0.000939326 -0.000970894 0.000571022 15 6 -0.000788038 0.000485614 -0.000683926 16 6 0.000167118 -0.000081163 0.000194515 17 6 0.001518938 0.000995142 0.000500941 18 6 -0.001397728 -0.000800824 0.000475854 19 6 0.000445630 0.001709252 -0.000327561 20 6 0.000987768 -0.001868846 0.000026316 21 6 0.000821846 0.000208198 0.000127958 22 6 0.000287719 -0.000039110 -0.001304308 23 6 -0.000529089 -0.000744205 0.000689462 24 6 -0.000138858 -0.000407040 -0.000329785 25 6 -0.000088384 0.000248520 0.000239411 26 6 -0.000228813 -0.000933430 0.000050916 27 6 -0.000400761 -0.000459773 0.000784924 28 6 0.000160846 -0.000169542 -0.000698578 29 6 0.000209562 0.001124150 0.000376104 30 6 0.000113819 0.000321056 -0.000036816 31 6 0.000285255 -0.000423431 -0.001053430 32 1 -0.000011717 0.000035350 0.000254942 33 1 0.000090054 -0.000417545 0.000262995 34 1 0.000181403 0.000123543 0.000035065 35 1 0.000137272 -0.000089155 -0.000341794 36 1 -0.000090475 -0.000305616 -0.000358205 37 1 0.000198127 0.000063124 -0.000215092 38 1 0.000000590 0.000366419 0.000232530 39 1 0.000105725 -0.000072490 -0.000378129 40 1 0.000046527 -0.000245051 -0.000292499 41 1 -0.000164554 0.000063802 0.000453140 42 1 -0.000013511 -0.000490801 0.000027095 43 1 -0.000315718 0.000452947 -0.000077934 ------------------------------------------------------------------- Cartesian Forces: Max 0.003529530 RMS 0.000799647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003438245 RMS 0.000448299 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=-1.59967170D-04 EMin= 5.45476103D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01039930 RMS(Int)= 0.00004985 Iteration 2 RMS(Cart)= 0.00007653 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29665 -0.00001 0.00000 -0.00010 -0.00010 3.29655 R2 3.24108 -0.00018 0.00000 -0.00065 -0.00065 3.24043 R3 2.52860 0.00139 0.00000 0.00241 0.00241 2.53101 R4 2.55378 -0.00082 0.00000 -0.00150 -0.00150 2.55228 R5 1.85559 -0.00344 0.00000 -0.00674 -0.00674 1.84885 R6 2.60942 -0.00021 0.00000 -0.00044 -0.00044 2.60898 R7 2.55736 0.00105 0.00000 0.00218 0.00218 2.55954 R8 2.49118 0.00218 0.00000 0.00365 0.00365 2.49483 R9 2.55366 0.00037 0.00000 0.00041 0.00041 2.55408 R10 2.49675 -0.00030 0.00000 -0.00050 -0.00050 2.49624 R11 2.53959 -0.00125 0.00000 -0.00234 -0.00234 2.53725 R12 2.74635 0.00043 0.00000 0.00113 0.00113 2.74748 R13 2.45501 0.00069 0.00000 0.00107 0.00107 2.45608 R14 2.60176 0.00094 0.00000 0.00196 0.00196 2.60372 R15 2.18717 0.00061 0.00000 0.00047 0.00047 2.18765 R16 2.04201 -0.00020 0.00000 -0.00056 -0.00056 2.04146 R17 2.04222 -0.00027 0.00000 -0.00075 -0.00075 2.04146 R18 2.86609 -0.00004 0.00000 -0.00014 -0.00014 2.86594 R19 2.05622 -0.00045 0.00000 -0.00128 -0.00128 2.05495 R20 2.06829 -0.00053 0.00000 -0.00155 -0.00155 2.06674 R21 2.92950 0.00062 0.00000 0.00238 0.00238 2.93187 R22 2.78588 -0.00043 0.00000 -0.00149 -0.00149 2.78438 R23 2.81022 -0.00043 0.00000 -0.00151 -0.00151 2.80871 R24 2.79273 -0.00045 0.00000 -0.00133 -0.00133 2.79139 R25 2.97103 0.00005 0.00000 0.00039 0.00039 2.97143 R26 2.54339 0.00003 0.00000 -0.00006 -0.00006 2.54333 R27 2.04699 -0.00016 0.00000 -0.00044 -0.00044 2.04655 R28 2.75664 -0.00045 0.00000 -0.00122 -0.00122 2.75542 R29 2.53085 0.00106 0.00000 0.00200 0.00200 2.53285 R30 2.05701 -0.00026 0.00000 -0.00076 -0.00076 2.05625 R31 2.50603 0.00119 0.00000 0.00210 0.00210 2.50813 R32 2.79236 -0.00005 0.00000 -0.00014 -0.00014 2.79221 R33 2.05257 -0.00041 0.00000 -0.00116 -0.00116 2.05141 R34 2.58483 0.00005 0.00000 0.00011 0.00011 2.58494 R35 2.04171 -0.00025 0.00000 -0.00068 -0.00068 2.04102 R36 2.78647 0.00025 0.00000 0.00071 0.00071 2.78718 R37 2.64605 0.00049 0.00000 0.00110 0.00110 2.64716 R38 2.64557 0.00053 0.00000 0.00116 0.00116 2.64674 R39 2.61870 -0.00030 0.00000 -0.00061 -0.00061 2.61810 R40 2.05104 -0.00040 0.00000 -0.00112 -0.00112 2.04992 R41 2.64473 0.00031 0.00000 0.00067 0.00067 2.64540 R42 2.04958 -0.00027 0.00000 -0.00076 -0.00076 2.04883 R43 2.64322 0.00007 0.00000 0.00013 0.00013 2.64336 R44 2.71916 -0.00056 0.00000 -0.00140 -0.00140 2.71776 R45 2.62103 -0.00040 0.00000 -0.00085 -0.00085 2.62018 R46 2.04995 -0.00029 0.00000 -0.00081 -0.00081 2.04914 R47 2.04839 -0.00035 0.00000 -0.00099 -0.00099 2.04740 A1 1.55006 0.00081 0.00000 0.00289 0.00289 1.55295 A2 1.86897 0.00051 0.00000 0.00321 0.00321 1.87218 A3 1.79265 0.00062 0.00000 0.00400 0.00400 1.79664 A4 1.79222 0.00097 0.00000 0.00320 0.00320 1.79542 A5 1.90837 0.00052 0.00000 0.00147 0.00147 1.90983 A6 2.09352 0.00026 0.00000 0.00134 0.00135 2.09486 A7 2.28127 -0.00078 0.00000 -0.00280 -0.00280 2.27847 A8 1.95051 -0.00011 0.00000 0.00003 0.00002 1.95054 A9 2.00332 -0.00128 0.00000 -0.00518 -0.00518 1.99813 A10 2.15574 0.00080 0.00000 0.00363 0.00363 2.15937 A11 2.12413 0.00047 0.00000 0.00156 0.00156 2.12568 A12 1.92818 -0.00083 0.00000 -0.00346 -0.00347 1.92471 A13 2.21274 0.00073 0.00000 0.00373 0.00373 2.21647 A14 2.14217 0.00010 0.00000 -0.00023 -0.00023 2.14194 A15 1.92935 -0.00054 0.00000 -0.00232 -0.00232 1.92703 A16 1.88607 0.00015 0.00000 0.00092 0.00092 1.88699 A17 1.90034 0.00030 0.00000 0.00191 0.00191 1.90225 A18 1.95863 0.00025 0.00000 0.00149 0.00149 1.96012 A19 1.87485 -0.00000 0.00000 -0.00080 -0.00080 1.87405 A20 1.91404 -0.00016 0.00000 -0.00118 -0.00118 1.91286 A21 1.97470 0.00045 0.00000 0.00270 0.00269 1.97739 A22 2.01672 -0.00082 0.00000 -0.00582 -0.00581 2.01091 A23 1.99852 -0.00024 0.00000 0.00130 0.00130 1.99982 A24 2.12099 0.00044 0.00000 0.00230 0.00230 2.12329 A25 2.10537 -0.00011 0.00000 -0.00205 -0.00205 2.10332 A26 2.03939 -0.00013 0.00000 -0.00107 -0.00107 2.03832 A27 2.14309 0.00033 0.00000 0.00318 0.00318 2.14627 A28 1.94214 -0.00012 0.00000 -0.00050 -0.00050 1.94165 A29 2.07893 -0.00005 0.00000 -0.00209 -0.00209 2.07684 A30 2.10483 0.00022 0.00000 0.00143 0.00143 2.10625 A31 2.10247 0.00028 0.00000 0.00035 0.00035 2.10282 A32 2.08414 -0.00030 0.00000 -0.00117 -0.00117 2.08297 A33 2.09646 0.00002 0.00000 0.00084 0.00084 2.09730 A34 2.11409 -0.00018 0.00000 -0.00036 -0.00036 2.11373 A35 2.07521 -0.00009 0.00000 0.00004 0.00004 2.07524 A36 2.07644 0.00028 0.00000 0.00075 0.00075 2.07720 A37 2.00046 -0.00014 0.00000 -0.00026 -0.00026 2.00020 A38 2.07023 0.00009 0.00000 0.00102 0.00101 2.07124 A39 2.18678 0.00008 0.00000 0.00108 0.00107 2.18785 A40 2.18365 -0.00064 0.00000 -0.00211 -0.00210 2.18155 A41 2.06444 0.00035 0.00000 0.00156 0.00156 2.06600 A42 2.14292 -0.00069 0.00000 -0.00259 -0.00260 2.14033 A43 2.06275 0.00035 0.00000 0.00144 0.00144 2.06419 A44 2.18204 -0.00039 0.00000 -0.00053 -0.00053 2.18152 A45 2.03695 0.00008 0.00000 -0.00146 -0.00146 2.03549 A46 2.14188 -0.00079 0.00000 -0.00392 -0.00392 2.13796 A47 1.93932 0.00036 0.00000 0.00121 0.00121 1.94054 A48 1.94132 0.00034 0.00000 0.00239 0.00239 1.94370 A49 1.99478 -0.00055 0.00000 -0.00208 -0.00209 1.99269 A50 2.19252 -0.00000 0.00000 -0.00005 -0.00005 2.19247 A51 2.09583 0.00055 0.00000 0.00215 0.00215 2.09799 A52 1.93490 -0.00050 0.00000 -0.00236 -0.00237 1.93253 A53 2.10286 0.00009 0.00000 0.00016 0.00016 2.10302 A54 2.24541 0.00041 0.00000 0.00220 0.00220 2.24761 A55 1.99440 0.00035 0.00000 0.00162 0.00162 1.99601 A56 2.07696 0.00027 0.00000 0.00096 0.00096 2.07792 A57 2.21180 -0.00062 0.00000 -0.00256 -0.00256 2.20924 A58 2.11996 -0.00055 0.00000 -0.00226 -0.00226 2.11770 A59 2.08601 0.00023 0.00000 0.00086 0.00086 2.08687 A60 2.07721 0.00031 0.00000 0.00140 0.00140 2.07861 A61 2.10798 -0.00025 0.00000 -0.00093 -0.00093 2.10705 A62 2.09771 0.00030 0.00000 0.00160 0.00160 2.09931 A63 2.07745 -0.00006 0.00000 -0.00066 -0.00066 2.07679 A64 2.08988 -0.00038 0.00000 -0.00161 -0.00161 2.08828 A65 2.10499 -0.00011 0.00000 -0.00108 -0.00108 2.10391 A66 2.08830 0.00049 0.00000 0.00269 0.00269 2.09099 A67 2.09401 0.00085 0.00000 0.00345 0.00345 2.09746 A68 2.09308 -0.00036 0.00000 -0.00147 -0.00147 2.09161 A69 2.09610 -0.00049 0.00000 -0.00199 -0.00199 2.09411 A70 2.09197 -0.00053 0.00000 -0.00240 -0.00240 2.08957 A71 2.08737 0.00053 0.00000 0.00284 0.00284 2.09021 A72 2.10385 0.00000 0.00000 -0.00045 -0.00045 2.10340 A73 2.10531 -0.00000 0.00000 0.00007 0.00007 2.10538 A74 2.07364 0.00034 0.00000 0.00210 0.00210 2.07574 A75 2.10424 -0.00034 0.00000 -0.00218 -0.00218 2.10207 A76 3.14051 0.00003 0.00000 0.00166 0.00166 3.14217 A77 3.14166 0.00000 0.00000 0.00027 0.00027 3.14193 D1 0.01254 -0.00009 0.00000 -0.00477 -0.00477 0.00777 D2 -3.14067 -0.00006 0.00000 -0.00317 -0.00317 3.13934 D3 -0.01421 0.00009 0.00000 0.00504 0.00504 -0.00916 D4 3.12416 0.00005 0.00000 0.00295 0.00295 3.12711 D5 -0.86719 -0.00008 0.00000 -0.00044 -0.00043 -0.86762 D6 1.69092 0.00019 0.00000 -0.00079 -0.00078 1.69014 D7 2.91162 -0.00018 0.00000 -0.00225 -0.00226 2.90936 D8 -0.00814 0.00002 0.00000 0.00037 0.00037 -0.00777 D9 3.13378 0.00002 0.00000 0.00107 0.00107 3.13484 D10 0.00832 -0.00007 0.00000 -0.00290 -0.00290 0.00542 D11 -3.11897 -0.00015 0.00000 -0.00590 -0.00591 -3.12488 D12 0.00099 -0.00008 0.00000 -0.00393 -0.00394 -0.00295 D13 3.13513 -0.00006 0.00000 -0.00253 -0.00254 3.13259 D14 0.00454 0.00004 0.00000 0.00221 0.00221 0.00675 D15 -3.13737 0.00004 0.00000 0.00153 0.00153 -3.13584 D16 -0.00620 0.00010 0.00000 0.00452 0.00451 -0.00169 D17 3.12177 0.00019 0.00000 0.00741 0.00740 3.12918 D18 -3.13928 0.00007 0.00000 0.00290 0.00290 -3.13638 D19 -0.01130 0.00015 0.00000 0.00579 0.00579 -0.00552 D20 -0.87352 0.00011 0.00000 0.00573 0.00573 -0.86779 D21 -3.02313 0.00004 0.00000 0.00474 0.00475 -3.01838 D22 1.18213 -0.00002 0.00000 0.00455 0.00455 1.18668 D23 2.25880 0.00015 0.00000 0.00749 0.00749 2.26629 D24 0.10919 0.00007 0.00000 0.00650 0.00650 0.11569 D25 -1.96874 0.00001 0.00000 0.00631 0.00631 -1.96243 D26 -0.00713 0.00006 0.00000 0.00309 0.00308 -0.00405 D27 -3.13781 0.00004 0.00000 0.00160 0.00160 -3.13622 D28 -0.00430 0.00002 0.00000 0.00097 0.00097 -0.00333 D29 -3.13788 -0.00002 0.00000 -0.00141 -0.00142 -3.13929 D30 1.18673 -0.00001 0.00000 0.00704 0.00704 1.19378 D31 -1.33230 0.00017 0.00000 0.01043 0.01043 -1.32187 D32 -2.63530 0.00007 0.00000 0.01049 0.01049 -2.62481 D33 -2.98955 -0.00002 0.00000 0.00761 0.00761 -2.98194 D34 0.77460 0.00016 0.00000 0.01100 0.01100 0.78560 D35 -0.52839 0.00006 0.00000 0.01105 0.01105 -0.51734 D36 -0.88449 -0.00007 0.00000 0.00652 0.00652 -0.87796 D37 2.87966 0.00011 0.00000 0.00991 0.00991 2.88957 D38 1.57667 0.00001 0.00000 0.00997 0.00997 1.58664 D39 -0.05037 0.00013 0.00000 0.00621 0.00621 -0.04416 D40 -2.56515 0.00003 0.00000 0.00362 0.00362 -2.56153 D41 2.45482 0.00037 0.00000 0.00563 0.00563 2.46044 D42 -0.05996 0.00027 0.00000 0.00304 0.00304 -0.05693 D43 0.07361 0.00017 0.00000 0.00319 0.00319 0.07680 D44 2.65577 0.00035 0.00000 0.00473 0.00473 2.66050 D45 -2.37896 -0.00016 0.00000 -0.00078 -0.00078 -2.37973 D46 0.20320 0.00002 0.00000 0.00077 0.00077 0.20397 D47 -2.89420 -0.00026 0.00000 -0.00299 -0.00299 -2.89718 D48 0.26344 -0.00029 0.00000 -0.00437 -0.00437 0.25908 D49 -0.31023 -0.00001 0.00000 0.00064 0.00064 -0.30959 D50 2.84741 -0.00003 0.00000 -0.00074 -0.00074 2.84667 D51 2.26173 0.00014 0.00000 -0.00071 -0.00071 2.26102 D52 -0.86381 0.00011 0.00000 -0.00209 -0.00208 -0.86590 D53 0.11407 0.00007 0.00000 0.00033 0.00033 0.11440 D54 3.08753 0.00008 0.00000 0.00270 0.00270 3.09023 D55 -2.43118 -0.00001 0.00000 -0.00186 -0.00186 -2.43304 D56 0.54228 -0.00001 0.00000 0.00051 0.00051 0.54278 D57 1.28966 -0.00006 0.00000 0.00083 0.00083 1.29049 D58 -2.02006 -0.00005 0.00000 0.00320 0.00320 -2.01686 D59 -0.18528 -0.00015 0.00000 -0.00174 -0.00173 -0.18702 D60 -2.54486 -0.00024 0.00000 -0.00264 -0.00264 -2.54750 D61 2.33284 -0.00011 0.00000 -0.00399 -0.00399 2.32885 D62 -0.02674 -0.00020 0.00000 -0.00490 -0.00490 -0.03164 D63 3.14098 -0.00014 0.00000 -0.00377 -0.00377 3.13721 D64 -0.20241 -0.00011 0.00000 -0.00131 -0.00131 -0.20372 D65 -0.01677 -0.00012 0.00000 -0.00240 -0.00240 -0.01917 D66 2.92302 -0.00008 0.00000 0.00006 0.00006 2.92308 D67 -2.81885 0.00002 0.00000 0.00315 0.00315 -2.81570 D68 0.55155 -0.00012 0.00000 -0.00508 -0.00508 0.54647 D69 0.52000 0.00001 0.00000 0.00079 0.00079 0.52079 D70 -2.39279 -0.00013 0.00000 -0.00744 -0.00744 -2.40022 D71 -0.28939 0.00006 0.00000 0.00043 0.00042 -0.28897 D72 2.60576 0.00021 0.00000 0.00926 0.00926 2.61502 D73 2.71296 0.00008 0.00000 0.00195 0.00195 2.71491 D74 -0.25244 -0.00004 0.00000 -0.00098 -0.00097 -0.25342 D75 -0.15496 0.00009 0.00000 -0.00104 -0.00104 -0.15601 D76 2.97440 0.00011 0.00000 0.00062 0.00062 2.97501 D77 1.16137 -0.00012 0.00000 -0.00197 -0.00197 1.15940 D78 -1.99245 -0.00010 0.00000 -0.00031 -0.00031 -1.99276 D79 -2.76300 -0.00002 0.00000 -0.00152 -0.00152 -2.76452 D80 0.36636 -0.00000 0.00000 0.00014 0.00014 0.36650 D81 0.01368 -0.00008 0.00000 -0.00456 -0.00456 0.00912 D82 -3.13666 -0.00004 0.00000 -0.00194 -0.00194 -3.13860 D83 -3.12435 -0.00004 0.00000 -0.00224 -0.00224 -3.12659 D84 0.00850 0.00000 0.00000 0.00038 0.00038 0.00888 D85 -3.01496 0.00003 0.00000 0.00201 0.00201 -3.01294 D86 0.12742 0.00003 0.00000 0.00184 0.00184 0.12927 D87 0.13575 -0.00001 0.00000 -0.00072 -0.00072 0.13503 D88 -3.00505 -0.00002 0.00000 -0.00089 -0.00089 -3.00594 D89 -3.13436 0.00001 0.00000 0.00050 0.00050 -3.13386 D90 0.01771 -0.00001 0.00000 -0.00035 -0.00035 0.01737 D91 0.00645 0.00001 0.00000 0.00067 0.00067 0.00712 D92 -3.12466 -0.00000 0.00000 -0.00018 -0.00018 -3.12484 D93 3.13556 -0.00001 0.00000 -0.00024 -0.00024 3.13531 D94 -0.00505 -0.00000 0.00000 -0.00006 -0.00006 -0.00512 D95 -0.00527 -0.00001 0.00000 -0.00041 -0.00041 -0.00568 D96 3.13731 -0.00000 0.00000 -0.00023 -0.00023 3.13708 D97 -0.00340 -0.00000 0.00000 -0.00021 -0.00021 -0.00361 D98 -3.13982 -0.00002 0.00000 -0.00079 -0.00079 -3.14061 D99 3.12784 0.00001 0.00000 0.00064 0.00064 3.12848 D100 -0.00858 0.00000 0.00000 0.00006 0.00006 -0.00852 D101 -0.00091 -0.00001 0.00000 -0.00051 -0.00051 -0.00142 D102 -3.14020 0.00000 0.00000 0.00014 0.00014 -3.14006 D103 3.13556 0.00000 0.00000 0.00006 0.00006 3.13561 D104 -0.00373 0.00001 0.00000 0.00070 0.00070 -0.00303 D105 0.00208 0.00002 0.00000 0.00076 0.00076 0.00284 D106 -3.14061 0.00001 0.00000 0.00050 0.00050 -3.14011 D107 3.14136 0.00000 0.00000 0.00012 0.00012 3.14148 D108 -0.00133 -0.00000 0.00000 -0.00014 -0.00014 -0.00148 D109 0.00106 -0.00001 0.00000 -0.00030 -0.00030 0.00075 D110 -3.14154 -0.00001 0.00000 -0.00048 -0.00048 3.14117 D111 -3.13943 -0.00000 0.00000 -0.00004 -0.00004 -3.13947 D112 0.00117 -0.00000 0.00000 -0.00022 -0.00022 0.00094 Item Value Threshold Converged? Maximum Force 0.003438 0.000002 NO RMS Force 0.000448 0.000001 NO Maximum Displacement 0.055254 0.000006 NO RMS Displacement 0.010416 0.000004 NO Predicted change in Energy=-8.017053D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.563460 5.344188 7.254967 2 9 0 -1.135000 7.959370 3.812767 3 9 0 3.861924 9.621842 3.803106 4 8 0 3.095560 5.644511 4.899354 5 1 0 3.285096 5.385948 3.975002 6 7 0 5.313646 7.393622 0.970029 7 7 0 4.437185 5.992322 2.496680 8 7 0 4.976034 7.072399 3.104780 9 7 0 2.029703 7.555795 8.471772 10 7 0 -0.309778 9.365835 15.491239 11 6 0 4.660034 6.233341 1.217161 12 6 0 5.491807 7.895658 2.177989 13 6 0 4.923653 7.193759 4.552662 14 6 0 3.512601 6.951627 5.053014 15 6 0 2.400148 8.022478 4.901952 16 6 0 1.040649 7.531769 4.555441 17 6 0 0.092611 8.388618 4.133064 18 6 0 0.326603 9.822021 4.262185 19 6 0 1.614729 10.185702 4.191889 20 6 0 2.646681 9.362984 4.332555 21 6 0 3.031417 7.608158 6.281197 22 6 0 2.249030 6.945740 7.345294 23 6 0 0.944690 5.552977 8.840505 24 6 0 1.290969 6.779358 9.337699 25 6 0 0.946044 7.318398 10.666541 26 6 0 0.331542 6.519732 11.639580 27 6 0 0.004762 7.041665 12.880642 28 6 0 0.295645 8.380679 13.167180 29 6 0 0.914511 9.186963 12.206159 30 6 0 1.235927 8.655421 10.966544 31 6 0 -0.040072 8.926209 14.454829 32 1 0 4.340518 5.548743 0.444977 33 1 0 5.967318 8.832661 2.428892 34 1 0 0.814458 6.477744 4.659008 35 1 0 -0.488460 10.455110 4.606972 36 1 0 3.652054 8.402953 6.683123 37 1 0 0.363792 4.772410 9.309342 38 1 0 0.112488 5.477529 11.433282 39 1 0 -0.469971 6.420632 13.631923 40 1 0 1.138000 10.222897 12.435781 41 1 0 1.715065 9.269553 10.213484 42 1 0 5.293901 8.179846 4.822947 43 1 0 5.564022 6.426834 4.997490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.096038 0.000000 3 F 5.957903 5.266228 0.000000 4 O 2.826028 4.943367 4.196217 0.000000 5 H 3.704584 5.117232 4.278443 0.978369 0.000000 6 N 7.600297 7.070097 3.885716 4.839307 4.144349 7 N 5.596397 6.053974 3.900140 2.773765 1.969881 8 N 5.644149 6.215520 2.868546 2.965728 2.541785 9 N 2.566944 5.646640 5.424207 4.189418 5.148319 10 N 9.355151 11.791771 12.412941 11.731693 12.703793 11 C 6.843571 6.580180 4.336593 4.043865 3.195969 12 C 6.907793 6.825769 2.877018 4.267961 3.794400 13 C 4.691936 6.151494 2.754031 2.421217 2.507337 14 C 3.351359 4.914667 2.968896 1.380611 1.914476 15 C 3.661961 3.699673 2.429449 2.477565 2.931494 16 C 3.513727 2.338345 3.590823 2.811170 3.158955 17 C 4.601981 1.339355 3.979628 4.139447 4.385541 18 C 5.526079 2.409923 3.570619 5.052197 5.339840 19 C 5.729340 3.558272 2.349250 4.828642 5.086728 20 C 5.085723 4.067115 1.350607 3.788112 4.043789 21 C 2.868568 4.855464 3.299334 2.401981 3.212647 22 C 1.744458 4.995784 4.723352 2.896969 3.855548 23 C 1.714760 5.949285 7.102204 4.490801 5.401715 24 C 2.543961 6.148385 6.732107 4.923752 5.888689 25 C 3.989680 7.191371 7.804804 6.378304 7.347260 26 C 4.703654 8.092114 9.137670 7.337333 8.291846 27 C 6.079407 9.185184 10.194934 8.672141 9.633921 28 C 6.766233 9.472555 10.096768 9.147847 10.119357 29 C 6.300981 8.726770 8.915586 8.408052 9.371198 30 C 4.984712 7.568508 7.690558 7.023860 7.985626 31 C 8.200012 10.741840 11.365240 10.578697 11.550626 32 H 7.357299 6.865452 5.300587 4.626075 3.688020 33 H 7.406376 7.288393 2.635138 4.951210 4.632990 34 H 2.930010 2.590699 4.461499 2.440383 2.786384 35 H 6.110956 2.697684 4.501820 6.006043 6.351025 36 H 3.747702 5.599250 3.134364 3.331744 4.070737 37 H 2.446751 6.528049 8.128503 5.260334 6.112744 38 H 4.425089 8.110981 9.457969 7.184623 8.105539 39 H 6.779318 9.961215 11.207976 9.464309 10.412840 40 H 7.129071 9.200351 9.072161 9.032795 9.979523 41 H 4.917753 7.128017 6.769495 6.579261 7.514389 42 H 5.279381 6.511516 2.273761 3.356556 3.544033 43 H 4.719409 6.973459 3.812056 2.591325 2.705998 6 7 8 9 10 6 N 0.000000 7 N 2.249997 0.000000 8 N 2.185024 1.351558 0.000000 9 N 8.190649 6.628886 6.141591 0.000000 10 N 15.696435 14.239832 13.661040 7.617240 0.000000 11 C 1.354450 1.320955 2.089733 7.829234 15.435701 12 C 1.320208 2.199199 1.342654 7.191201 14.596658 13 C 3.609335 2.430466 1.453903 4.885226 12.319058 14 C 4.484405 2.882700 2.439638 3.775171 11.375216 15 C 4.933959 3.749184 3.281412 3.619203 11.012779 16 C 5.579675 4.259677 4.219323 4.039362 11.170458 17 C 6.184984 5.224492 5.161165 4.823930 11.407235 18 C 6.450272 5.889013 5.524238 5.075131 11.256321 19 C 5.644297 5.331456 4.708803 5.040437 11.491354 20 C 4.722041 4.235292 3.489999 4.558476 11.543695 21 C 5.784730 4.348526 3.762738 2.409313 9.953788 22 C 7.087770 5.404265 5.043268 1.299701 8.874727 23 C 9.188044 7.254975 7.173487 2.307487 7.768130 24 C 9.304685 7.570842 7.246714 1.377830 6.864278 25 C 10.635035 8.982938 8.572139 2.459205 5.389508 26 C 11.807810 10.036288 9.732397 3.740613 4.831860 27 C 13.044955 11.339055 10.967314 4.878817 3.509404 28 C 13.225927 11.692570 11.174504 5.072894 2.595827 29 C 12.199143 10.811519 10.188349 4.224928 3.510360 30 C 10.869695 9.438154 8.848825 2.839568 4.833917 31 C 14.589413 13.101559 12.546774 6.477575 1.157652 32 H 2.150868 2.101331 3.130489 8.590550 16.204489 33 H 2.150907 3.226984 2.130256 7.324725 14.502108 34 H 5.889830 4.246816 4.481959 4.144416 11.266863 35 H 7.500967 6.973649 6.600000 5.448289 10.940097 36 H 6.034823 4.894270 4.040772 2.559094 9.705986 37 H 10.045693 8.030758 8.065935 3.350226 7.731048 38 H 11.840740 9.941371 9.775563 4.094563 5.635978 39 H 13.954229 12.176094 11.870320 5.845009 3.486680 40 H 12.526145 11.294606 10.569944 4.860241 3.488042 41 H 10.095066 8.814717 8.123735 2.463640 5.653668 42 H 3.932368 3.306167 2.068714 4.935417 12.108684 43 H 4.149435 2.777159 2.084427 5.082971 12.379743 11 12 13 14 15 11 C 0.000000 12 C 2.092448 0.000000 13 C 3.481015 2.540577 0.000000 14 C 4.067715 3.615829 1.516590 0.000000 15 C 4.678224 4.122428 2.678965 1.551480 0.000000 16 C 5.092149 5.059397 3.897688 2.587410 1.486305 17 C 5.831730 5.763389 4.994268 3.821987 2.459670 18 C 6.397610 5.893562 5.303301 4.360637 2.819086 19 C 5.808963 4.932730 4.475584 3.847427 2.408446 20 C 4.853240 3.858748 3.152551 2.661488 1.477142 21 C 5.494268 4.792962 2.596173 1.473433 1.572411 22 C 6.623781 6.174057 3.874779 2.617479 2.674345 23 C 8.507764 8.399615 6.075352 4.784922 4.871241 24 C 8.808626 8.375835 6.022018 4.829478 4.738299 25 C 10.210870 9.646383 7.294959 6.183319 5.986705 26 C 11.289140 10.864769 8.471493 7.327246 7.206456 27 C 12.584187 12.057518 9.673359 8.578159 8.388049 28 C 12.902013 12.165429 9.850744 8.844812 8.536465 29 C 11.979604 11.098797 8.866910 7.931853 7.544176 30 C 10.613268 9.794308 7.541463 6.561708 6.207681 31 C 14.303090 13.504981 11.211282 10.242782 9.900952 32 H 1.080292 3.136368 4.463093 4.887487 5.454267 33 H 3.151785 1.080295 2.878478 4.055852 4.415555 34 H 5.166672 5.481198 4.172466 2.767631 2.227025 35 H 7.471355 6.943655 6.319044 5.336838 3.787977 36 H 5.966573 4.892675 2.760068 2.187019 2.210113 37 H 9.277684 9.322414 7.020062 5.725410 5.842497 38 H 11.208058 10.974737 8.569462 7.378452 7.373494 39 H 13.434223 12.996580 10.588762 9.473148 9.328231 40 H 12.416873 11.383935 9.254751 8.416959 7.949430 41 H 9.941089 8.984461 6.829997 5.935854 5.498809 42 H 4.146368 2.667533 1.087430 2.175886 2.899105 43 H 3.891725 3.179976 1.093673 2.118211 3.544757 16 17 18 19 20 16 C 0.000000 17 C 1.345871 0.000000 18 C 2.416840 1.458105 0.000000 19 C 2.739544 2.355805 1.340326 0.000000 20 C 2.445888 2.740888 2.366100 1.327244 0.000000 21 C 2.635759 3.722926 4.036536 3.607762 2.650404 22 C 3.096271 4.129220 4.634035 4.565485 3.883013 23 C 4.720868 5.561195 6.290293 6.597023 6.142844 24 C 4.847553 5.577993 5.995719 6.179592 5.793492 25 C 6.115556 6.675331 6.904174 7.112643 6.869634 26 C 7.191111 7.739354 8.082766 8.399643 8.175363 27 C 8.403704 8.851108 9.061555 9.379306 9.243271 28 C 8.685490 9.036401 9.020941 9.249537 9.194721 29 C 7.828733 8.154001 7.990974 8.106559 8.063810 30 C 6.511756 6.933600 6.865586 6.955660 6.819141 31 C 10.055362 10.336607 10.238502 10.471515 10.481882 32 H 5.631824 6.301714 6.995962 6.555201 5.703576 33 H 5.521467 6.132990 6.013107 4.887117 3.864169 34 H 1.082985 2.109293 3.402890 3.821987 3.433398 35 H 3.299508 2.198323 1.088122 2.160620 3.331239 36 H 3.479285 4.378658 4.351244 3.679013 2.730862 37 H 5.538210 6.320154 7.139590 7.553601 7.145163 38 H 7.237822 7.859262 8.387198 8.767062 8.481699 39 H 9.268178 9.716882 9.999799 10.374775 10.239590 40 H 8.327749 8.566944 8.223548 8.257748 8.287209 41 H 5.957195 6.354519 6.136042 6.091715 5.954994 42 H 4.310651 5.250995 5.261676 4.237688 2.940760 43 H 4.677306 5.876408 6.284785 5.511352 4.192135 21 22 23 24 25 21 C 0.000000 22 C 1.477576 0.000000 23 C 3.889506 2.424200 0.000000 24 C 3.613624 2.217035 1.367889 0.000000 25 C 4.864564 3.587106 2.539906 1.474910 0.000000 26 C 6.098054 4.722196 3.024134 2.507301 1.400816 27 C 7.282461 5.973778 4.407081 3.778304 2.421743 28 C 7.449699 6.306277 5.209346 4.268469 2.793682 29 C 6.486840 5.516524 4.953221 3.763821 2.421354 30 C 5.125722 4.130719 3.772269 2.485111 1.400594 31 C 8.830604 7.727078 6.623374 5.706632 4.231856 32 H 6.325851 7.344406 9.056299 9.481280 10.914876 33 H 4.995916 6.446483 8.780199 8.591619 9.765503 34 H 2.970562 3.081096 4.284515 4.712556 6.067493 35 H 4.826770 5.225700 6.633825 6.249585 6.972456 36 H 1.085557 2.128477 4.484024 3.906092 4.936230 37 H 4.932276 3.483528 1.080063 2.210950 2.943308 38 H 6.293147 4.840671 2.724104 2.734052 2.161367 39 H 8.228190 6.869528 5.070678 4.655099 3.406549 40 H 6.949878 6.155258 5.896739 4.634595 3.406343 41 H 4.467202 3.729844 4.036271 2.673561 2.145614 42 H 2.751754 4.142039 6.477410 6.194176 7.334408 43 H 3.075308 4.095195 6.072118 6.100875 7.366054 26 27 28 29 30 26 C 0.000000 27 C 1.385437 0.000000 28 C 2.407899 1.399885 0.000000 29 C 2.788366 2.425876 1.398803 0.000000 30 C 2.414964 2.789936 2.408820 1.386539 0.000000 31 C 3.722211 2.455927 1.438175 2.456774 3.724195 32 H 11.930375 13.254183 13.646806 12.778872 11.401461 33 H 11.043024 12.165477 12.152490 11.011419 9.762632 34 H 6.997382 8.280633 8.733804 8.019312 6.686174 35 H 8.100443 8.963733 8.842808 7.830975 6.830560 36 H 6.256100 7.318817 7.301300 6.213915 4.924338 37 H 2.912762 4.246481 5.282723 5.308777 4.310998 38 H 1.084772 2.133771 3.386478 3.873046 3.402786 39 H 2.149808 1.084194 2.154980 3.406198 3.874095 40 H 3.872692 3.406225 2.153665 1.084358 2.150634 41 H 3.392551 3.873288 3.395464 2.149061 1.083436 42 H 8.593455 9.705509 9.728778 8.643215 7.378151 43 H 8.456053 9.665789 9.915501 9.011170 7.702508 31 32 33 34 35 31 C 0.000000 32 H 15.062297 0.000000 33 H 13.443238 4.167315 0.000000 34 H 10.133277 5.572630 6.088598 0.000000 35 H 9.975915 8.044481 7.003816 4.185659 0.000000 36 H 8.620035 6.894560 4.862467 3.981887 5.066124 37 H 6.625193 9.746487 9.758368 4.973618 7.425072 38 H 4.587637 11.773876 11.252332 6.883602 8.469708 39 H 2.672059 14.064016 13.143990 9.064559 9.885702 40 H 2.673165 13.262097 11.197897 8.637653 7.999347 41 H 4.602977 10.777808 8.881014 6.281520 6.139548 42 H 11.035464 5.195985 2.571218 4.794730 6.217650 43 H 11.273598 4.795141 3.542365 4.761882 7.280938 36 37 38 39 40 36 H 0.000000 37 H 5.557925 0.000000 38 H 6.606863 2.251991 0.000000 39 H 8.319045 4.700692 2.462260 0.000000 40 H 6.536493 6.331021 4.957338 4.298086 0.000000 41 H 4.119025 4.782019 4.293670 4.957465 2.486056 42 H 2.491123 7.486276 8.823042 10.673102 8.910713 43 H 3.225217 6.954968 8.487627 10.533876 9.451346 41 42 43 41 H 0.000000 42 H 6.561510 0.000000 43 H 7.078285 1.782269 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): 0.3248588 0.0636075 0.0616929 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 2864.0835553884 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92193.chk" B after Tr= 0.011087 -0.007437 0.004872 Rot= 1.000000 0.000174 -0.000083 -0.000508 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= 36143523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 91. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2266 213. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 91. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2537 893. Error on total polarization charges = 0.00574 SCF Done: E(RM062X) = -1754.21427586 A.U. after 11 cycles NFock= 11 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 0.000288437 -0.000287678 0.000055772 2 9 -0.000358603 -0.000198087 0.000008561 3 9 -0.000140613 -0.000298984 0.000313476 4 8 0.000399216 -0.000038085 -0.000276811 5 1 -0.000201677 0.000315923 0.000361517 6 7 0.000403678 0.000373424 -0.000856837 7 7 -0.000438039 0.000043855 0.000941321 8 7 0.000095934 -0.000990972 -0.000848928 9 7 -0.000034327 0.000044067 0.000398263 10 7 -0.000035144 -0.000022329 0.000051757 11 6 0.000536177 0.000821491 0.000842225 12 6 -0.000550109 -0.000442583 -0.000088278 13 6 -0.000430727 0.000212718 -0.000298572 14 6 0.000194838 -0.000647325 0.000105081 15 6 -0.000031496 0.000967315 -0.000491730 16 6 -0.000121788 -0.000304674 -0.000038991 17 6 0.000593074 0.000504761 0.000181068 18 6 -0.000383520 -0.000607446 -0.000164741 19 6 0.000153575 0.001043564 0.000054934 20 6 0.000266571 -0.000859035 0.000072375 21 6 -0.000021935 -0.000310291 0.000373340 22 6 -0.000432189 -0.000171091 -0.000107841 23 6 -0.000166072 0.000244131 -0.000148215 24 6 0.000338319 0.000110917 -0.000110517 25 6 0.000049807 0.000227645 0.000060948 26 6 0.000051400 -0.000059166 -0.000191630 27 6 -0.000048386 0.000158818 0.000224014 28 6 0.000026486 -0.000200417 -0.000188351 29 6 -0.000088856 0.000150118 0.000286844 30 6 -0.000026107 -0.000367159 -0.000218755 31 6 0.000028025 0.000123580 0.000058136 32 1 0.000041368 0.000079808 0.000063280 33 1 -0.000005378 -0.000027559 -0.000077300 34 1 -0.000002979 0.000075058 -0.000079436 35 1 0.000037041 0.000017691 -0.000044462 36 1 0.000009525 0.000007633 -0.000084028 37 1 0.000005297 -0.000005457 -0.000121737 38 1 0.000014466 0.000024279 0.000012155 39 1 0.000016587 0.000022116 -0.000015324 40 1 -0.000008612 -0.000044384 -0.000010528 41 1 0.000016871 0.000015686 -0.000026691 42 1 -0.000085903 0.000244064 -0.000035984 43 1 0.000045769 0.000054060 0.000060620 ------------------------------------------------------------------- Cartesian Forces: Max 0.001043564 RMS 0.000327485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001044692 RMS 0.000209986 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= -5.78D-05 DEPred=-8.02D-05 R= 7.20D-01 TightC=F SS= 1.41D+00 RLast= 4.76D-02 DXNew= 5.0454D-01 1.4277D-01 Trust test= 7.20D-01 RLast= 4.76D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00594 0.00970 0.01063 0.01103 0.01206 Eigenvalues --- 0.01431 0.01553 0.01574 0.01575 0.01637 Eigenvalues --- 0.01740 0.01756 0.01786 0.01894 0.01940 Eigenvalues --- 0.02022 0.02091 0.02100 0.02100 0.02147 Eigenvalues --- 0.02152 0.02180 0.02182 0.02182 0.02206 Eigenvalues --- 0.02210 0.02213 0.02319 0.02379 0.02464 Eigenvalues --- 0.02494 0.02517 0.02552 0.02567 0.02600 Eigenvalues --- 0.02756 0.02853 0.04555 0.04578 0.04909 Eigenvalues --- 0.05653 0.09155 0.09210 0.11224 0.12636 Eigenvalues --- 0.14775 0.15663 0.15836 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16106 0.17866 0.19992 0.20481 0.21595 Eigenvalues --- 0.22001 0.22357 0.22694 0.22923 0.23167 Eigenvalues --- 0.23532 0.23823 0.23889 0.24365 0.24533 Eigenvalues --- 0.24629 0.24914 0.24989 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.29726 0.30416 0.30503 Eigenvalues --- 0.30987 0.32304 0.33345 0.33822 0.34394 Eigenvalues --- 0.34841 0.34934 0.35098 0.35203 0.35265 Eigenvalues --- 0.35311 0.35399 0.35437 0.35513 0.35621 Eigenvalues --- 0.35821 0.35926 0.35934 0.36034 0.37791 Eigenvalues --- 0.39830 0.41842 0.42460 0.45145 0.45715 Eigenvalues --- 0.45902 0.46695 0.47856 0.48261 0.48515 Eigenvalues --- 0.49223 0.49598 0.52189 0.52505 0.54547 Eigenvalues --- 0.55266 0.55324 0.57257 0.58878 0.60292 Eigenvalues --- 0.62399 0.64488 1.29442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.74730572D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.47777 0.52223 Iteration 1 RMS(Cart)= 0.01256308 RMS(Int)= 0.00004678 Iteration 2 RMS(Cart)= 0.00010599 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29655 -0.00004 0.00005 -0.00014 -0.00009 3.29646 R2 3.24043 -0.00002 0.00034 -0.00060 -0.00025 3.24017 R3 2.53101 0.00039 -0.00126 0.00251 0.00125 2.53227 R4 2.55228 -0.00031 0.00078 -0.00167 -0.00089 2.55139 R5 1.84885 -0.00046 0.00352 -0.00626 -0.00274 1.84611 R6 2.60898 -0.00033 0.00023 -0.00089 -0.00066 2.60832 R7 2.55954 -0.00004 -0.00114 0.00177 0.00064 2.56018 R8 2.49483 -0.00032 -0.00191 0.00261 0.00070 2.49554 R9 2.55408 -0.00104 -0.00022 -0.00118 -0.00140 2.55267 R10 2.49624 0.00021 0.00026 -0.00014 0.00012 2.49637 R11 2.53725 0.00011 0.00122 -0.00180 -0.00058 2.53667 R12 2.74748 0.00004 -0.00059 0.00101 0.00042 2.74790 R13 2.45608 0.00018 -0.00056 0.00110 0.00054 2.45662 R14 2.60372 -0.00038 -0.00102 0.00101 -0.00002 2.60370 R15 2.18765 0.00005 -0.00025 0.00042 0.00017 2.18782 R16 2.04146 -0.00011 0.00029 -0.00069 -0.00040 2.04106 R17 2.04146 -0.00005 0.00039 -0.00072 -0.00033 2.04113 R18 2.86594 -0.00021 0.00008 -0.00065 -0.00057 2.86537 R19 2.05495 0.00018 0.00067 -0.00064 0.00002 2.05497 R20 2.06674 0.00002 0.00081 -0.00124 -0.00043 2.06631 R21 2.93187 -0.00009 -0.00124 0.00202 0.00077 2.93265 R22 2.78438 0.00015 0.00078 -0.00111 -0.00033 2.78405 R23 2.80871 -0.00005 0.00079 -0.00146 -0.00067 2.80804 R24 2.79139 -0.00067 0.00070 -0.00273 -0.00203 2.78936 R25 2.97143 0.00029 -0.00021 0.00115 0.00095 2.97237 R26 2.54333 -0.00005 0.00003 -0.00010 -0.00007 2.54326 R27 2.04655 -0.00008 0.00023 -0.00054 -0.00031 2.04623 R28 2.75542 -0.00015 0.00064 -0.00119 -0.00056 2.75486 R29 2.53285 0.00043 -0.00104 0.00229 0.00125 2.53409 R30 2.05625 -0.00003 0.00040 -0.00070 -0.00030 2.05595 R31 2.50813 0.00049 -0.00110 0.00236 0.00126 2.50939 R32 2.79221 0.00002 0.00007 -0.00007 0.00000 2.79222 R33 2.05141 -0.00002 0.00061 -0.00100 -0.00039 2.05101 R34 2.58494 0.00009 -0.00006 0.00020 0.00015 2.58508 R35 2.04102 -0.00005 0.00036 -0.00067 -0.00032 2.04071 R36 2.78718 0.00005 -0.00037 0.00070 0.00033 2.78751 R37 2.64716 -0.00001 -0.00058 0.00088 0.00031 2.64747 R38 2.64674 -0.00023 -0.00061 0.00056 -0.00005 2.64669 R39 2.61810 0.00021 0.00032 -0.00015 0.00017 2.61826 R40 2.04992 -0.00003 0.00059 -0.00099 -0.00040 2.04952 R41 2.64540 -0.00012 -0.00035 0.00035 0.00000 2.64540 R42 2.04883 -0.00003 0.00039 -0.00069 -0.00030 2.04853 R43 2.64336 -0.00008 -0.00007 -0.00002 -0.00009 2.64327 R44 2.71776 0.00014 0.00073 -0.00088 -0.00015 2.71761 R45 2.62018 0.00025 0.00045 -0.00030 0.00015 2.62033 R46 2.04914 -0.00005 0.00042 -0.00076 -0.00034 2.04880 R47 2.04740 0.00004 0.00052 -0.00074 -0.00022 2.04718 A1 1.55295 -0.00023 -0.00151 0.00167 0.00015 1.55310 A2 1.87218 -0.00027 -0.00168 0.00132 -0.00036 1.87183 A3 1.79664 -0.00097 -0.00209 0.00025 -0.00183 1.79481 A4 1.79542 -0.00070 -0.00167 0.00021 -0.00146 1.79396 A5 1.90983 0.00036 -0.00077 0.00213 0.00137 1.91120 A6 2.09486 -0.00033 -0.00070 0.00016 -0.00054 2.09432 A7 2.27847 -0.00003 0.00146 -0.00230 -0.00084 2.27763 A8 1.95054 -0.00010 -0.00001 -0.00032 -0.00034 1.95020 A9 1.99813 0.00093 0.00271 -0.00100 0.00171 1.99984 A10 2.15937 -0.00048 -0.00189 0.00126 -0.00063 2.15874 A11 2.12568 -0.00044 -0.00081 -0.00026 -0.00107 2.12461 A12 1.92471 0.00039 0.00181 -0.00159 0.00022 1.92493 A13 2.21647 -0.00026 -0.00195 0.00211 0.00016 2.21663 A14 2.14194 -0.00012 0.00012 -0.00046 -0.00034 2.14160 A15 1.92703 0.00004 0.00121 -0.00180 -0.00059 1.92644 A16 1.88699 0.00009 -0.00048 0.00172 0.00124 1.88822 A17 1.90225 -0.00010 -0.00100 0.00059 -0.00041 1.90184 A18 1.96012 -0.00008 -0.00078 0.00106 0.00028 1.96040 A19 1.87405 0.00001 0.00042 -0.00093 -0.00051 1.87354 A20 1.91286 0.00003 0.00062 -0.00067 -0.00006 1.91280 A21 1.97739 0.00008 -0.00141 0.00257 0.00116 1.97855 A22 2.01091 0.00041 0.00304 -0.00285 0.00018 2.01109 A23 1.99982 -0.00001 -0.00068 0.00053 -0.00016 1.99967 A24 2.12329 -0.00060 -0.00120 -0.00257 -0.00377 2.11952 A25 2.10332 0.00002 0.00107 0.00081 0.00188 2.10520 A26 2.03832 0.00016 0.00056 -0.00013 0.00043 2.03875 A27 2.14627 -0.00033 -0.00166 0.00057 -0.00109 2.14518 A28 1.94165 0.00017 0.00026 0.00023 0.00049 1.94213 A29 2.07684 0.00003 0.00109 -0.00014 0.00095 2.07779 A30 2.10625 -0.00015 -0.00075 -0.00007 -0.00081 2.10544 A31 2.10282 -0.00022 -0.00018 -0.00058 -0.00076 2.10206 A32 2.08297 0.00015 0.00061 -0.00032 0.00029 2.08326 A33 2.09730 0.00007 -0.00044 0.00092 0.00049 2.09779 A34 2.11373 -0.00022 0.00019 -0.00113 -0.00094 2.11279 A35 2.07524 -0.00002 -0.00002 -0.00015 -0.00017 2.07508 A36 2.07720 0.00024 -0.00039 0.00156 0.00117 2.07836 A37 2.00020 0.00014 0.00014 0.00067 0.00081 2.00101 A38 2.07124 -0.00004 -0.00053 0.00041 -0.00011 2.07113 A39 2.18785 -0.00012 -0.00056 0.00009 -0.00046 2.18738 A40 2.18155 -0.00065 0.00110 -0.00347 -0.00237 2.17917 A41 2.06600 -0.00059 -0.00082 -0.00036 -0.00118 2.06482 A42 2.14033 0.00021 0.00136 -0.00126 0.00010 2.14043 A43 2.06419 0.00039 -0.00075 0.00250 0.00174 2.06594 A44 2.18152 0.00027 0.00027 0.00015 0.00042 2.18194 A45 2.03549 -0.00025 0.00076 -0.00130 -0.00054 2.03495 A46 2.13796 0.00043 0.00205 -0.00260 -0.00055 2.13741 A47 1.94054 -0.00040 -0.00063 -0.00024 -0.00087 1.93967 A48 1.94370 0.00000 -0.00125 0.00198 0.00073 1.94443 A49 1.99269 0.00019 0.00109 -0.00111 -0.00002 1.99267 A50 2.19247 0.00006 0.00003 0.00012 0.00015 2.19262 A51 2.09799 -0.00025 -0.00113 0.00097 -0.00016 2.09783 A52 1.93253 0.00018 0.00124 -0.00141 -0.00018 1.93236 A53 2.10302 -0.00019 -0.00008 -0.00064 -0.00072 2.10230 A54 2.24761 0.00002 -0.00115 0.00206 0.00091 2.24853 A55 1.99601 -0.00003 -0.00084 0.00113 0.00028 1.99629 A56 2.07792 -0.00007 -0.00050 0.00060 0.00010 2.07802 A57 2.20924 0.00011 0.00134 -0.00174 -0.00040 2.20884 A58 2.11770 0.00007 0.00118 -0.00164 -0.00046 2.11724 A59 2.08687 -0.00005 -0.00045 0.00057 0.00012 2.08699 A60 2.07861 -0.00002 -0.00073 0.00107 0.00034 2.07895 A61 2.10705 0.00001 0.00049 -0.00074 -0.00025 2.10680 A62 2.09931 -0.00000 -0.00084 0.00132 0.00048 2.09980 A63 2.07679 -0.00001 0.00035 -0.00058 -0.00023 2.07655 A64 2.08828 -0.00001 0.00084 -0.00134 -0.00050 2.08778 A65 2.10391 0.00001 0.00057 -0.00084 -0.00028 2.10363 A66 2.09099 -0.00000 -0.00141 0.00218 0.00077 2.09176 A67 2.09746 0.00000 -0.00180 0.00286 0.00105 2.09851 A68 2.09161 0.00003 0.00077 -0.00112 -0.00035 2.09126 A69 2.09411 -0.00003 0.00104 -0.00174 -0.00071 2.09341 A70 2.08957 -0.00002 0.00125 -0.00205 -0.00080 2.08877 A71 2.09021 0.00001 -0.00148 0.00239 0.00090 2.09111 A72 2.10340 0.00001 0.00023 -0.00034 -0.00010 2.10330 A73 2.10538 0.00004 -0.00004 0.00020 0.00016 2.10554 A74 2.07574 -0.00003 -0.00110 0.00164 0.00054 2.07628 A75 2.10207 -0.00002 0.00114 -0.00184 -0.00070 2.10136 A76 3.14217 -0.00010 -0.00087 -0.00356 -0.00443 3.13774 A77 3.14193 -0.00001 -0.00014 -0.00046 -0.00060 3.14133 D1 0.00777 0.00018 0.00249 0.00390 0.00639 0.01416 D2 3.13934 0.00010 0.00166 0.00130 0.00296 -3.14088 D3 -0.00916 -0.00018 -0.00263 -0.00362 -0.00625 -0.01541 D4 3.12711 -0.00007 -0.00154 -0.00100 -0.00255 3.12456 D5 -0.86762 0.00006 0.00023 -0.00176 -0.00153 -0.86915 D6 1.69014 -0.00032 0.00041 -0.00690 -0.00650 1.68364 D7 2.90936 -0.00007 0.00118 -0.00736 -0.00617 2.90319 D8 -0.00777 0.00000 -0.00019 0.00059 0.00039 -0.00737 D9 3.13484 -0.00004 -0.00056 -0.00069 -0.00125 3.13359 D10 0.00542 0.00009 0.00152 0.00056 0.00207 0.00749 D11 -3.12488 -0.00003 0.00308 -0.00572 -0.00264 -3.12752 D12 -0.00295 0.00014 0.00206 0.00171 0.00377 0.00082 D13 3.13259 0.00009 0.00133 0.00068 0.00200 3.13459 D14 0.00675 -0.00009 -0.00115 -0.00144 -0.00259 0.00416 D15 -3.13584 -0.00004 -0.00080 -0.00019 -0.00098 -3.13683 D16 -0.00169 -0.00015 -0.00236 -0.00149 -0.00384 -0.00553 D17 3.12918 -0.00004 -0.00386 0.00450 0.00063 3.12981 D18 -3.13638 -0.00009 -0.00151 -0.00032 -0.00183 -3.13822 D19 -0.00552 0.00002 -0.00302 0.00566 0.00264 -0.00288 D20 -0.86779 0.00006 -0.00299 0.00879 0.00580 -0.86199 D21 -3.01838 0.00007 -0.00248 0.00748 0.00500 -3.01338 D22 1.18668 0.00004 -0.00238 0.00697 0.00459 1.19127 D23 2.26629 0.00001 -0.00391 0.00753 0.00362 2.26990 D24 0.11569 0.00001 -0.00340 0.00622 0.00282 0.11851 D25 -1.96243 -0.00002 -0.00330 0.00570 0.00241 -1.96002 D26 -0.00405 -0.00013 -0.00161 -0.00301 -0.00462 -0.00867 D27 -3.13622 -0.00006 -0.00083 -0.00056 -0.00139 -3.13761 D28 -0.00333 -0.00001 -0.00051 0.00011 -0.00040 -0.00372 D29 -3.13929 0.00004 0.00074 0.00118 0.00192 -3.13737 D30 1.19378 -0.00023 -0.00368 -0.01453 -0.01821 1.17557 D31 -1.32187 -0.00022 -0.00545 -0.00907 -0.01452 -1.33639 D32 -2.62481 -0.00010 -0.00548 -0.00862 -0.01409 -2.63890 D33 -2.98194 -0.00014 -0.00397 -0.01288 -0.01685 -2.99879 D34 0.78560 -0.00013 -0.00574 -0.00742 -0.01316 0.77243 D35 -0.51734 -0.00001 -0.00577 -0.00696 -0.01273 -0.53007 D36 -0.87796 -0.00013 -0.00341 -0.01368 -0.01709 -0.89505 D37 2.88957 -0.00013 -0.00518 -0.00822 -0.01340 2.87617 D38 1.58664 -0.00001 -0.00521 -0.00777 -0.01297 1.57367 D39 -0.04416 -0.00010 -0.00324 0.00227 -0.00098 -0.04513 D40 -2.56153 -0.00016 -0.00189 0.00101 -0.00088 -2.56241 D41 2.46044 -0.00022 -0.00294 -0.00150 -0.00444 2.45600 D42 -0.05693 -0.00028 -0.00159 -0.00276 -0.00435 -0.06127 D43 0.07680 -0.00012 -0.00167 0.00056 -0.00111 0.07569 D44 2.66050 -0.00009 -0.00247 0.00284 0.00037 2.66087 D45 -2.37973 -0.00028 0.00040 -0.00616 -0.00576 -2.38549 D46 0.20397 -0.00025 -0.00040 -0.00388 -0.00428 0.19969 D47 -2.89718 0.00012 0.00156 0.00004 0.00160 -2.89558 D48 0.25908 0.00008 0.00228 -0.00212 0.00016 0.25924 D49 -0.30959 -0.00001 -0.00033 0.00130 0.00097 -0.30863 D50 2.84667 -0.00004 0.00039 -0.00086 -0.00047 2.84619 D51 2.26102 0.00002 0.00037 0.00131 0.00168 2.26271 D52 -0.86590 -0.00001 0.00109 -0.00085 0.00024 -0.86566 D53 0.11440 -0.00001 -0.00017 -0.00418 -0.00436 0.11004 D54 3.09023 0.00011 -0.00141 0.00140 -0.00001 3.09022 D55 -2.43304 -0.00007 0.00097 -0.00526 -0.00429 -2.43733 D56 0.54278 0.00004 -0.00026 0.00032 0.00006 0.54284 D57 1.29049 -0.00017 -0.00043 -0.00525 -0.00568 1.28481 D58 -2.01686 -0.00006 -0.00167 0.00033 -0.00134 -2.01820 D59 -0.18702 0.00006 0.00091 -0.00181 -0.00091 -0.18793 D60 -2.54750 0.00006 0.00138 -0.00173 -0.00035 -2.54785 D61 2.32885 0.00020 0.00209 -0.00171 0.00038 2.32923 D62 -0.03164 0.00020 0.00256 -0.00162 0.00094 -0.03070 D63 3.13721 0.00003 0.00197 -0.00207 -0.00010 3.13711 D64 -0.20372 0.00005 0.00069 -0.00045 0.00023 -0.20349 D65 -0.01917 0.00006 0.00125 0.00009 0.00135 -0.01783 D66 2.92308 0.00008 -0.00003 0.00172 0.00168 2.92477 D67 -2.81570 -0.00008 -0.00164 -0.00016 -0.00181 -2.81751 D68 0.54647 -0.00002 0.00265 -0.00551 -0.00285 0.54362 D69 0.52079 -0.00007 -0.00041 -0.00163 -0.00204 0.51875 D70 -2.40022 -0.00002 0.00388 -0.00697 -0.00309 -2.40331 D71 -0.28897 0.00008 -0.00022 0.00330 0.00308 -0.28589 D72 2.61502 0.00004 -0.00484 0.00912 0.00428 2.61930 D73 2.71491 0.00003 -0.00102 0.00354 0.00253 2.71744 D74 -0.25342 -0.00001 0.00051 -0.00241 -0.00190 -0.25532 D75 -0.15601 -0.00000 0.00054 0.00428 0.00483 -0.15118 D76 2.97501 -0.00008 -0.00032 0.00153 0.00120 2.97622 D77 1.15940 0.00020 0.00103 0.00391 0.00493 1.16434 D78 -1.99276 0.00012 0.00016 0.00115 0.00131 -1.99145 D79 -2.76452 0.00004 0.00079 0.00296 0.00375 -2.76077 D80 0.36650 -0.00004 -0.00007 0.00020 0.00013 0.36663 D81 0.00912 0.00015 0.00238 0.00281 0.00519 0.01431 D82 -3.13860 0.00009 0.00101 0.00166 0.00268 -3.13592 D83 -3.12659 0.00003 0.00117 -0.00006 0.00110 -3.12549 D84 0.00888 -0.00003 -0.00020 -0.00121 -0.00141 0.00746 D85 -3.01294 -0.00003 -0.00105 0.00037 -0.00068 -3.01362 D86 0.12927 -0.00002 -0.00096 0.00044 -0.00052 0.12875 D87 0.13503 0.00004 0.00038 0.00157 0.00194 0.13698 D88 -3.00594 0.00004 0.00046 0.00164 0.00210 -3.00384 D89 -3.13386 0.00000 -0.00026 0.00057 0.00031 -3.13355 D90 0.01737 0.00001 0.00018 0.00001 0.00019 0.01756 D91 0.00712 -0.00000 -0.00035 0.00050 0.00015 0.00727 D92 -3.12484 0.00000 0.00009 -0.00006 0.00003 -3.12481 D93 3.13531 -0.00001 0.00013 -0.00045 -0.00032 3.13499 D94 -0.00512 -0.00000 0.00003 -0.00022 -0.00019 -0.00531 D95 -0.00568 -0.00000 0.00021 -0.00038 -0.00016 -0.00584 D96 3.13708 0.00000 0.00012 -0.00015 -0.00003 3.13705 D97 -0.00361 0.00000 0.00011 -0.00016 -0.00005 -0.00365 D98 -3.14061 0.00000 0.00041 -0.00057 -0.00015 -3.14076 D99 3.12848 -0.00000 -0.00033 0.00040 0.00007 3.12855 D100 -0.00852 -0.00000 -0.00003 -0.00000 -0.00003 -0.00855 D101 -0.00142 0.00000 0.00027 -0.00030 -0.00004 -0.00146 D102 -3.14006 -0.00000 -0.00007 0.00007 0.00000 -3.14006 D103 3.13561 0.00000 -0.00003 0.00009 0.00006 3.13568 D104 -0.00303 -0.00000 -0.00036 0.00047 0.00010 -0.00292 D105 0.00284 -0.00001 -0.00040 0.00042 0.00002 0.00287 D106 -3.14011 -0.00000 -0.00026 0.00036 0.00010 -3.14001 D107 3.14148 -0.00000 -0.00006 0.00005 -0.00002 3.14146 D108 -0.00148 0.00000 0.00007 -0.00001 0.00006 -0.00142 D109 0.00075 0.00000 0.00016 -0.00008 0.00008 0.00083 D110 3.14117 0.00000 0.00025 -0.00031 -0.00006 3.14111 D111 -3.13947 0.00000 0.00002 -0.00002 -0.00000 -3.13947 D112 0.00094 -0.00000 0.00012 -0.00025 -0.00013 0.00081 Item Value Threshold Converged? Maximum Force 0.001045 0.000002 NO RMS Force 0.000210 0.000001 NO Maximum Displacement 0.078178 0.000006 NO RMS Displacement 0.012539 0.000004 NO Predicted change in Energy=-2.882047D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.574827 5.344606 7.256213 2 9 0 -1.132001 7.967404 3.814676 3 9 0 3.865303 9.631773 3.815654 4 8 0 3.101084 5.653285 4.897641 5 1 0 3.284545 5.399298 3.972328 6 7 0 5.306354 7.363564 0.960597 7 7 0 4.436389 5.978979 2.508387 8 7 0 4.973127 7.068295 3.100004 9 7 0 2.034415 7.557237 8.474033 10 7 0 -0.322908 9.353479 15.491644 11 6 0 4.658264 6.203755 1.225678 12 6 0 5.482314 7.882535 2.162114 13 6 0 4.923774 7.208480 4.546513 14 6 0 3.516386 6.960351 5.053290 15 6 0 2.402264 8.030461 4.905108 16 6 0 1.043429 7.539644 4.557665 17 6 0 0.095813 8.397298 4.136094 18 6 0 0.328668 9.830485 4.266331 19 6 0 1.617097 10.196126 4.199257 20 6 0 2.648354 9.371333 4.339178 21 6 0 3.035646 7.613591 6.283188 22 6 0 2.254231 6.948734 7.346480 23 6 0 0.948711 5.553736 8.838674 24 6 0 1.295253 6.779203 9.338147 25 6 0 0.947354 7.316723 10.667025 26 6 0 0.331467 6.516056 11.637776 27 6 0 0.001475 7.036382 12.878762 28 6 0 0.290753 8.375439 13.166732 29 6 0 0.910963 9.183892 12.208472 30 6 0 1.235481 8.653647 10.969021 31 6 0 -0.048175 8.919430 14.454104 32 1 0 4.340517 5.507373 0.463666 33 1 0 5.955259 8.823820 2.400794 34 1 0 0.817841 6.485396 4.658519 35 1 0 -0.487780 10.462928 4.608518 36 1 0 3.655642 8.408483 6.685347 37 1 0 0.366903 4.772435 9.304764 38 1 0 0.113723 5.474068 11.430131 39 1 0 -0.474326 6.413984 13.628009 40 1 0 1.133178 10.219632 12.439342 41 1 0 1.715611 9.269358 10.218051 42 1 0 5.286508 8.200796 4.803926 43 1 0 5.571268 6.452505 4.999143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.103936 0.000000 3 F 5.955126 5.267179 0.000000 4 O 2.826235 4.944388 4.193220 0.000000 5 H 3.702705 5.111351 4.275006 0.976919 0.000000 6 N 7.591789 7.068437 3.920810 4.825825 4.125115 7 N 5.579678 6.055344 3.921478 2.756383 1.950871 8 N 5.638583 6.212225 2.882854 2.956061 2.529389 9 N 2.567107 5.648366 5.418150 4.189677 5.146345 10 N 9.353865 11.786748 12.407550 11.732351 12.702122 11 C 6.827376 6.583353 4.368990 4.026305 3.174640 12 C 6.903577 6.818161 2.899785 4.257102 3.778032 13 C 4.693819 6.146866 2.743514 2.421594 2.507967 14 C 3.351590 4.914858 2.964790 1.380262 1.912881 15 C 3.664172 3.699196 2.427260 2.477775 2.927715 16 C 3.518911 2.338270 3.590343 2.812095 3.153776 17 C 4.608856 1.340018 3.979405 4.140195 4.379822 18 C 5.533120 2.410108 3.570768 5.053102 5.334704 19 C 5.734457 3.559866 2.349484 4.829840 5.083447 20 C 5.086854 4.066597 1.350137 3.786915 4.039354 21 C 2.868634 4.856750 3.293951 2.401421 3.210158 22 C 1.744410 4.997790 4.718154 2.896923 3.853206 23 C 1.714625 5.949430 7.097015 4.491587 5.400119 24 C 2.543753 6.149156 6.726086 4.924105 5.886716 25 C 3.989562 7.190396 7.798408 6.378979 7.345607 26 C 4.702801 8.090059 9.131335 7.337886 8.290169 27 C 6.078701 9.182006 10.188481 8.672879 9.632402 28 C 6.765281 9.468458 10.089521 9.148003 10.117177 29 C 6.301246 8.724068 8.908878 8.408927 9.369691 30 C 4.984963 7.567071 7.683967 7.024550 7.983932 31 C 8.198971 10.736781 11.357788 10.578824 11.548418 32 H 7.335818 6.872370 5.335947 4.606259 3.665716 33 H 7.407307 7.277483 2.650006 4.942960 4.618418 34 H 2.936399 2.590426 4.460621 2.441882 2.781205 35 H 6.120609 2.696822 4.502086 6.008011 6.346300 36 H 3.747402 5.599717 3.126584 3.330847 4.068584 37 H 2.446022 6.526532 8.122949 5.260644 6.110684 38 H 4.424159 8.109483 9.452044 7.185393 8.104229 39 H 6.778081 9.957267 11.201288 9.464753 10.411094 40 H 7.129219 9.197197 9.065212 9.033351 9.977691 41 H 4.918941 7.127917 6.763373 6.580447 7.513187 42 H 5.286597 6.498489 2.245930 3.357778 3.542287 43 H 4.721583 6.973644 3.797198 2.598243 2.718951 6 7 8 9 10 6 N 0.000000 7 N 2.251570 0.000000 8 N 2.185242 1.350817 0.000000 9 N 8.197244 6.621881 6.144533 0.000000 10 N 15.709859 14.233872 13.668314 7.617764 0.000000 11 C 1.354787 1.321020 2.087981 7.826566 15.435369 12 C 1.320581 2.199407 1.342347 7.199593 14.613030 13 C 3.609600 2.429645 1.454124 4.888296 12.325769 14 C 4.485164 2.878545 2.439071 3.775447 11.376577 15 C 4.943446 3.753733 3.285346 3.618906 11.011434 16 C 5.580540 4.259976 4.217757 4.039839 11.167309 17 C 6.188870 5.228603 5.160225 4.825100 11.403426 18 C 6.464591 5.898969 5.528201 5.077596 11.254321 19 C 5.667710 5.347127 4.717480 5.040992 11.488763 20 C 4.744566 4.249345 3.499158 4.556852 11.541500 21 C 5.792115 4.345475 3.766144 2.409448 9.955037 22 C 7.089925 5.395311 5.043733 1.299988 8.875142 23 C 9.183061 7.239976 7.170923 2.307754 7.766407 24 C 9.306650 7.559941 7.247397 1.377820 6.863736 25 C 10.640386 8.973644 8.574869 2.459423 5.388775 26 C 11.809738 10.024199 9.733629 3.740770 4.830267 27 C 13.049577 11.328338 10.970071 4.879116 3.507323 28 C 13.235175 11.684589 11.179100 5.072597 2.595835 29 C 12.212605 10.807022 10.195152 4.225421 3.511470 30 C 10.881400 9.433026 8.854647 2.839961 4.834507 31 C 14.600219 13.094186 12.552122 6.477190 1.157743 32 H 2.150634 2.100593 3.128410 8.584057 16.198155 33 H 2.151184 3.226711 2.129635 7.339038 14.528120 34 H 5.881544 4.239507 4.476063 4.145725 11.264271 35 H 7.515675 6.983107 6.604593 5.454055 10.940772 36 H 6.048922 4.894797 4.048030 2.559765 9.709416 37 H 10.036794 8.012939 8.061471 3.350497 7.729120 38 H 11.838275 9.926625 9.774784 4.094773 5.633504 39 H 13.956406 12.163484 11.871889 5.845022 3.483776 40 H 12.543289 11.292396 10.578250 4.860479 3.490982 41 H 10.110684 8.812953 8.131586 2.464670 5.654504 42 H 3.933513 3.305854 2.069811 4.945702 12.125245 43 H 4.148501 2.777777 2.084155 5.079825 12.379400 11 12 13 14 15 11 C 0.000000 12 C 2.091476 0.000000 13 C 3.479642 2.540015 0.000000 14 C 4.065332 3.615825 1.516288 0.000000 15 C 4.686640 4.127057 2.676239 1.551890 0.000000 16 C 5.094484 5.055684 3.894467 2.587807 1.485952 17 C 5.839358 5.759858 4.989082 3.821830 2.458794 18 C 6.414370 5.897652 5.297963 4.361023 2.819206 19 C 5.833514 4.943940 4.469980 3.847975 2.409319 20 C 4.875158 3.871363 3.146182 2.660127 1.476068 21 C 5.495355 4.800184 2.597149 1.473256 1.572913 22 C 6.618049 6.178199 3.877336 2.617612 2.674386 23 C 8.493586 8.399601 6.079633 4.785463 4.870310 24 C 8.800746 8.381185 6.025794 4.829726 4.737399 25 C 10.205321 9.655025 7.299609 6.183927 5.985472 26 C 11.279649 10.871369 8.476718 7.327795 7.204890 27 C 12.576698 12.066570 9.679102 8.578952 8.386367 28 C 12.898842 12.177720 9.855701 8.845063 8.534162 29 C 11.981036 11.113959 8.871894 7.932780 7.542778 30 C 10.613677 9.807743 7.545901 6.562444 6.206511 31 C 14.300933 13.518671 11.216415 10.243017 9.898395 32 H 1.080081 3.135255 4.461345 4.884156 5.463443 33 H 3.150847 1.080122 2.877047 4.056642 4.418685 34 H 5.158737 5.471868 4.170621 2.768316 2.226753 35 H 7.487718 6.948765 6.315077 5.338466 3.789092 36 H 5.972776 4.906422 2.760937 2.186341 2.209775 37 H 9.259378 9.319742 7.024267 5.725492 5.840753 38 H 11.194470 10.978098 8.574904 7.379110 7.372143 39 H 13.424063 13.004036 10.594539 9.473654 9.326134 40 H 12.421745 11.401685 9.259179 8.417623 7.947813 41 H 9.945848 9.000525 6.834169 5.937093 5.498520 42 H 4.145687 2.668108 1.087442 2.175826 2.891041 43 H 3.890307 3.178307 1.093444 2.117399 3.541380 16 17 18 19 20 16 C 0.000000 17 C 1.345834 0.000000 18 C 2.417377 1.457809 0.000000 19 C 2.741249 2.356708 1.340985 0.000000 20 C 2.445119 2.739608 2.365813 1.327912 0.000000 21 C 2.636631 3.723818 4.038571 3.608951 2.649307 22 C 3.097209 4.130821 4.636766 4.566892 3.881776 23 C 4.720152 5.561253 6.291371 6.597174 6.140708 24 C 4.847132 5.578372 5.997326 6.179574 5.791348 25 C 6.114180 6.674266 6.904394 7.111367 6.867057 26 C 7.189061 7.737561 8.082305 8.398055 8.172522 27 C 8.401167 8.848460 9.060245 9.376995 9.240264 28 C 8.682230 9.032769 9.018633 9.246064 9.191072 29 C 7.826618 8.151471 7.989665 8.103750 8.060983 30 C 6.510252 6.932059 6.865370 6.953746 6.816605 31 C 10.051612 10.332216 10.235367 10.467328 10.477939 32 H 5.635756 6.313153 7.017442 6.584531 5.728281 33 H 5.516092 6.125870 6.012663 4.892579 3.872043 34 H 1.082821 2.109413 3.403340 3.823512 3.432404 35 H 3.300421 2.197861 1.087963 2.160830 3.331585 36 H 3.479306 4.378492 4.352296 3.678583 2.728776 37 H 5.536252 6.318882 7.139408 7.552854 7.142264 38 H 7.236142 7.858026 8.387169 8.766043 8.479072 39 H 9.265087 9.713653 9.997914 10.372078 10.236183 40 H 8.325336 8.563933 8.221726 8.254316 8.284204 41 H 5.956821 6.354088 6.136892 6.090525 5.953282 42 H 4.301336 5.237168 5.246434 4.220372 2.923355 43 H 4.677404 5.874324 6.279540 5.503633 4.183126 21 22 23 24 25 21 C 0.000000 22 C 1.477577 0.000000 23 C 3.889577 2.424262 0.000000 24 C 3.613578 2.217006 1.367967 0.000000 25 C 4.864887 3.587389 2.539880 1.475086 0.000000 26 C 6.098261 4.722230 3.023578 2.507275 1.400979 27 C 7.282923 5.974006 4.406565 3.778355 2.421789 28 C 7.449700 6.306034 5.208359 4.267910 2.792945 29 C 6.487612 5.517179 4.953281 3.764170 2.421509 30 C 5.126338 4.131269 3.772276 2.485330 1.400566 31 C 8.830574 7.726774 6.622290 5.705995 4.231042 32 H 6.325004 7.335069 9.035887 9.468241 10.903937 33 H 5.006174 6.455490 8.786652 8.603660 9.781668 34 H 2.971705 3.082699 4.284718 4.713084 6.067126 35 H 4.830918 5.231120 6.637612 6.254472 6.975939 36 H 1.085348 2.128829 4.484849 3.906832 4.937664 37 H 4.931965 3.483269 1.079895 2.211350 2.943821 38 H 6.293347 4.840726 2.723822 2.734189 2.161631 39 H 8.228327 6.869395 5.069792 4.654859 3.406397 40 H 6.950473 6.155711 5.896561 4.634677 3.406248 41 H 4.468468 3.731130 4.036912 2.674286 2.145829 42 H 2.756702 4.150535 6.488652 6.205659 7.347502 43 H 3.070224 4.093772 6.076003 6.100655 7.365619 26 27 28 29 30 26 C 0.000000 27 C 1.385526 0.000000 28 C 2.407628 1.399886 0.000000 29 C 2.789061 2.426573 1.398756 0.000000 30 C 2.415320 2.790238 2.408286 1.386618 0.000000 31 C 3.721832 2.455613 1.438097 2.456165 3.723468 32 H 11.914305 13.240082 13.637972 12.775723 11.397490 33 H 11.057787 12.183197 12.173458 11.034723 9.783648 34 H 6.996251 8.279036 8.731539 8.018250 6.685669 35 H 8.103051 8.965352 8.843459 7.832734 6.833676 36 H 6.257634 7.320792 7.302872 6.216063 4.926171 37 H 2.912802 4.246465 5.282257 5.309282 4.311379 38 H 1.084559 2.133532 3.386012 3.873526 3.403041 39 H 2.149592 1.084037 2.155326 3.406832 3.874241 40 H 3.873206 3.406894 2.154025 1.084176 2.150493 41 H 3.392955 3.873477 3.394706 2.148613 1.083319 42 H 8.607688 9.720619 9.742926 8.656742 7.390826 43 H 8.457600 9.667053 9.914183 9.008515 7.699579 31 32 33 34 35 31 C 0.000000 32 H 15.054405 0.000000 33 H 13.465980 4.166375 0.000000 34 H 10.130547 5.564402 6.079360 0.000000 35 H 9.975530 8.065344 7.005245 4.186634 0.000000 36 H 8.621654 6.898899 4.880382 3.982387 5.069705 37 H 6.624618 9.720841 9.762594 4.972441 7.427444 38 H 4.587062 11.752883 11.263805 6.882826 8.472600 39 H 2.672320 14.046515 13.160442 9.062370 9.886625 40 H 2.673085 13.263078 11.223778 8.636270 8.000531 41 H 4.601905 10.779179 8.904079 6.282104 6.143811 42 H 11.049942 5.194929 2.571075 4.788813 6.204662 43 H 11.272095 4.793598 3.538644 4.765730 7.276548 36 37 38 39 40 36 H 0.000000 37 H 5.558597 0.000000 38 H 6.608250 2.252460 0.000000 39 H 8.320771 4.700298 2.461689 0.000000 40 H 6.538467 6.331250 4.957639 4.298832 0.000000 41 H 4.121266 4.782826 4.294114 4.957499 2.485233 42 H 2.498520 7.497581 8.837384 10.688515 8.923309 43 H 3.215393 6.960346 8.491157 10.536034 9.446928 41 42 43 41 H 0.000000 42 H 6.573119 0.000000 43 H 7.073737 1.782055 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): 0.3249102 0.0636303 0.0616632 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 2863.9376518028 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.004296 0.005690 -0.003462 Rot= 1.000000 -0.000157 0.000093 0.000287 Ang= -0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 59. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1165 228. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 59. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2812 1248. Error on total polarization charges = 0.00574 SCF Done: E(RM062X) = -1754.21427876 A.U. after 10 cycles NFock= 10 Conv=0.95D-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 -0.000174162 -0.000008295 -0.000337354 2 9 0.000034709 -0.000007844 0.000072127 3 9 0.000095298 0.000086955 -0.000297153 4 8 -0.000142474 0.000545698 0.001577107 5 1 0.000303350 -0.000418915 -0.000996098 6 7 -0.000053782 -0.000113418 -0.000075864 7 7 0.000329718 0.000155141 -0.000293453 8 7 -0.000331630 0.000032185 0.000407673 9 7 -0.000248774 -0.000064645 0.000074599 10 7 0.000101130 0.000046994 -0.000184100 11 6 0.000225826 0.000730922 0.000017267 12 6 -0.000092269 -0.000568276 -0.000313360 13 6 0.000042302 -0.000259075 0.000286127 14 6 -0.000298906 -0.000470621 -0.000088242 15 6 -0.000357440 0.000594281 -0.000305489 16 6 0.000031175 -0.000128356 0.000020964 17 6 -0.000018567 0.000313222 -0.000013024 18 6 0.000078097 -0.000650546 -0.000157545 19 6 0.000102964 0.000696427 -0.000033206 20 6 -0.000251354 -0.000427584 0.000285311 21 6 0.000217116 -0.000250320 0.000129258 22 6 0.000027916 -0.000300098 0.000281787 23 6 0.000401434 0.000166638 -0.000046331 24 6 0.000026265 0.000261682 -0.000075885 25 6 0.000020231 0.000085660 -0.000018261 26 6 0.000105312 0.000248428 -0.000110790 27 6 0.000075914 0.000209075 -0.000080018 28 6 0.000065614 0.000096662 0.000003103 29 6 -0.000102263 -0.000266969 0.000056310 30 6 -0.000046164 -0.000301633 -0.000128556 31 6 -0.000239556 -0.000092409 0.000455290 32 1 0.000002099 -0.000010800 -0.000100362 33 1 -0.000015583 0.000142394 -0.000031850 34 1 -0.000059204 -0.000033221 0.000023778 35 1 -0.000039117 0.000072356 0.000016734 36 1 0.000038362 0.000149877 0.000039954 37 1 -0.000022618 -0.000064420 0.000019031 38 1 0.000013915 -0.000107008 -0.000061561 39 1 -0.000022295 0.000026461 0.000102946 40 1 -0.000014798 0.000049676 0.000069953 41 1 0.000054043 -0.000001160 -0.000144593 42 1 -0.000071842 -0.000028846 -0.000052364 43 1 0.000210008 -0.000136276 0.000006141 ------------------------------------------------------------------- Cartesian Forces: Max 0.001577107 RMS 0.000275732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001155281 RMS 0.000208450 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= -2.90D-06 DEPred=-2.88D-05 R= 1.01D-01 Trust test= 1.01D-01 RLast= 5.33D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00799 0.00994 0.01057 0.01101 0.01207 Eigenvalues --- 0.01432 0.01555 0.01574 0.01584 0.01637 Eigenvalues --- 0.01729 0.01786 0.01814 0.01856 0.01953 Eigenvalues --- 0.02075 0.02091 0.02100 0.02104 0.02147 Eigenvalues --- 0.02152 0.02181 0.02182 0.02194 0.02206 Eigenvalues --- 0.02211 0.02213 0.02356 0.02382 0.02450 Eigenvalues --- 0.02489 0.02514 0.02556 0.02572 0.02691 Eigenvalues --- 0.02771 0.03021 0.04479 0.04796 0.05385 Eigenvalues --- 0.06023 0.09146 0.09219 0.10751 0.12483 Eigenvalues --- 0.12814 0.15667 0.15854 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16076 Eigenvalues --- 0.16103 0.17802 0.18656 0.20485 0.20787 Eigenvalues --- 0.22021 0.22492 0.22669 0.23026 0.23121 Eigenvalues --- 0.23530 0.23806 0.24075 0.24484 0.24585 Eigenvalues --- 0.24645 0.24913 0.24987 0.24999 0.25000 Eigenvalues --- 0.25000 0.27983 0.29741 0.30409 0.30767 Eigenvalues --- 0.30994 0.32604 0.33436 0.34106 0.34444 Eigenvalues --- 0.34802 0.34943 0.35025 0.35229 0.35295 Eigenvalues --- 0.35350 0.35395 0.35436 0.35497 0.35626 Eigenvalues --- 0.35740 0.35924 0.35942 0.36119 0.37797 Eigenvalues --- 0.39928 0.41901 0.42479 0.45569 0.45781 Eigenvalues --- 0.46380 0.46817 0.47856 0.48215 0.48424 Eigenvalues --- 0.49392 0.50435 0.52201 0.53368 0.54462 Eigenvalues --- 0.55287 0.56255 0.57123 0.58819 0.61259 Eigenvalues --- 0.63400 0.64452 1.29497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-4.93470231D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58712 0.70650 -0.29362 Iteration 1 RMS(Cart)= 0.01068991 RMS(Int)= 0.00003079 Iteration 2 RMS(Cart)= 0.00006455 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29646 -0.00010 0.00001 -0.00012 -0.00011 3.29635 R2 3.24017 0.00006 -0.00009 0.00011 0.00002 3.24020 R3 2.53227 -0.00005 0.00019 -0.00001 0.00018 2.53245 R4 2.55139 0.00022 -0.00007 0.00005 -0.00003 2.55136 R5 1.84611 0.00111 -0.00085 0.00110 0.00025 1.84636 R6 2.60832 -0.00023 0.00014 -0.00042 -0.00027 2.60805 R7 2.56018 -0.00056 0.00038 -0.00063 -0.00025 2.55993 R8 2.49554 -0.00025 0.00078 -0.00085 -0.00007 2.49547 R9 2.55267 -0.00016 0.00070 -0.00106 -0.00036 2.55231 R10 2.49637 0.00024 -0.00020 0.00036 0.00016 2.49653 R11 2.53667 0.00023 -0.00045 0.00051 0.00006 2.53673 R12 2.74790 0.00036 0.00016 0.00020 0.00035 2.74825 R13 2.45662 -0.00008 0.00009 -0.00004 0.00005 2.45667 R14 2.60370 -0.00043 0.00058 -0.00090 -0.00032 2.60339 R15 2.18782 -0.00017 0.00007 -0.00008 -0.00002 2.18780 R16 2.04106 0.00008 0.00000 -0.00000 -0.00000 2.04105 R17 2.04113 0.00011 -0.00009 0.00013 0.00004 2.04118 R18 2.86537 0.00026 0.00019 -0.00004 0.00015 2.86552 R19 2.05497 -0.00006 -0.00038 0.00035 -0.00003 2.05494 R20 2.06631 0.00022 -0.00028 0.00042 0.00014 2.06645 R21 2.93265 0.00030 0.00038 0.00028 0.00066 2.93331 R22 2.78405 -0.00010 -0.00030 0.00011 -0.00019 2.78386 R23 2.80804 -0.00001 -0.00017 0.00004 -0.00013 2.80791 R24 2.78936 0.00005 0.00045 -0.00078 -0.00033 2.78903 R25 2.97237 0.00037 -0.00028 0.00075 0.00047 2.97285 R26 2.54326 0.00001 0.00001 -0.00003 -0.00002 2.54324 R27 2.04623 0.00005 -0.00000 -0.00001 -0.00001 2.04622 R28 2.75486 -0.00024 -0.00013 -0.00015 -0.00028 2.75458 R29 2.53409 0.00009 0.00007 0.00019 0.00027 2.53436 R30 2.05595 0.00008 -0.00010 0.00012 0.00002 2.05597 R31 2.50939 0.00016 0.00010 0.00020 0.00030 2.50969 R32 2.79222 -0.00010 -0.00004 -0.00004 -0.00008 2.79213 R33 2.05101 0.00015 -0.00018 0.00025 0.00007 2.05108 R34 2.58508 0.00003 -0.00003 0.00007 0.00004 2.58512 R35 2.04071 0.00007 -0.00007 0.00008 0.00001 2.04071 R36 2.78751 -0.00004 0.00007 -0.00005 0.00002 2.78753 R37 2.64747 -0.00015 0.00020 -0.00026 -0.00007 2.64740 R38 2.64669 -0.00029 0.00036 -0.00059 -0.00023 2.64646 R39 2.61826 0.00018 -0.00025 0.00041 0.00016 2.61842 R40 2.04952 0.00011 -0.00016 0.00020 0.00004 2.04956 R41 2.64540 -0.00016 0.00020 -0.00032 -0.00012 2.64528 R42 2.04853 0.00007 -0.00010 0.00011 0.00001 2.04854 R43 2.64327 -0.00006 0.00008 -0.00013 -0.00005 2.64321 R44 2.71761 0.00026 -0.00035 0.00055 0.00020 2.71781 R45 2.62033 0.00026 -0.00031 0.00053 0.00022 2.62054 R46 2.04880 0.00006 -0.00010 0.00009 -0.00000 2.04880 R47 2.04718 0.00012 -0.00020 0.00028 0.00008 2.04726 A1 1.55310 -0.00031 0.00079 -0.00115 -0.00036 1.55274 A2 1.87183 0.00017 0.00109 -0.00088 0.00020 1.87203 A3 1.79481 -0.00026 0.00193 -0.00281 -0.00089 1.79393 A4 1.79396 0.00005 0.00154 -0.00179 -0.00025 1.79371 A5 1.91120 -0.00048 -0.00013 -0.00017 -0.00031 1.91089 A6 2.09432 0.00116 0.00062 0.00066 0.00128 2.09560 A7 2.27763 -0.00068 -0.00048 -0.00050 -0.00097 2.27666 A8 1.95020 -0.00003 0.00015 -0.00030 -0.00015 1.95005 A9 1.99984 0.00022 -0.00223 0.00294 0.00071 2.00055 A10 2.15874 -0.00018 0.00133 -0.00178 -0.00046 2.15828 A11 2.12461 -0.00005 0.00090 -0.00115 -0.00025 2.12436 A12 1.92493 0.00046 -0.00111 0.00184 0.00073 1.92566 A13 2.21663 -0.00028 0.00103 -0.00148 -0.00045 2.21618 A14 2.14160 -0.00018 0.00008 -0.00035 -0.00028 2.14132 A15 1.92644 0.00099 -0.00044 0.00182 0.00138 1.92782 A16 1.88822 -0.00064 -0.00024 -0.00168 -0.00192 1.88631 A17 1.90184 -0.00002 0.00073 0.00044 0.00116 1.90300 A18 1.96040 -0.00037 0.00032 -0.00166 -0.00134 1.95906 A19 1.87354 -0.00008 -0.00002 0.00093 0.00090 1.87445 A20 1.91280 0.00014 -0.00032 0.00023 -0.00009 1.91272 A21 1.97855 0.00033 0.00031 0.00054 0.00085 1.97940 A22 2.01109 0.00003 -0.00178 0.00261 0.00082 2.01192 A23 1.99967 -0.00012 0.00045 -0.00104 -0.00059 1.99907 A24 2.11952 -0.00021 0.00223 -0.00283 -0.00060 2.11892 A25 2.10520 -0.00030 -0.00138 0.00030 -0.00108 2.10412 A26 2.03875 0.00004 -0.00049 0.00085 0.00036 2.03911 A27 2.14518 0.00004 0.00138 -0.00206 -0.00068 2.14450 A28 1.94213 -0.00006 -0.00035 0.00047 0.00012 1.94225 A29 2.07779 -0.00000 -0.00101 0.00081 -0.00020 2.07759 A30 2.10544 0.00012 0.00076 -0.00028 0.00048 2.10591 A31 2.10206 -0.00007 0.00042 -0.00074 -0.00032 2.10174 A32 2.08326 0.00008 -0.00046 0.00071 0.00024 2.08350 A33 2.09779 -0.00001 0.00005 0.00003 0.00007 2.09786 A34 2.11279 -0.00008 0.00028 -0.00057 -0.00029 2.11250 A35 2.07508 -0.00001 0.00008 -0.00014 -0.00007 2.07501 A36 2.07836 0.00010 -0.00026 0.00056 0.00030 2.07866 A37 2.00101 0.00023 -0.00041 0.00092 0.00051 2.00151 A38 2.07113 -0.00007 0.00034 -0.00046 -0.00012 2.07101 A39 2.18738 -0.00015 0.00050 -0.00085 -0.00035 2.18703 A40 2.17917 -0.00041 0.00036 -0.00130 -0.00094 2.17823 A41 2.06482 0.00003 0.00095 -0.00126 -0.00032 2.06450 A42 2.14043 -0.00029 -0.00080 0.00039 -0.00041 2.14002 A43 2.06594 0.00024 -0.00030 0.00086 0.00056 2.06650 A44 2.18194 -0.00003 -0.00033 0.00033 0.00001 2.18195 A45 2.03495 -0.00002 -0.00021 0.00027 0.00007 2.03501 A46 2.13741 0.00003 -0.00092 0.00086 -0.00006 2.13735 A47 1.93967 -0.00009 0.00072 -0.00112 -0.00041 1.93926 A48 1.94443 0.00004 0.00040 -0.00029 0.00011 1.94454 A49 1.99267 0.00025 -0.00060 0.00096 0.00036 1.99302 A50 2.19262 -0.00007 -0.00008 0.00003 -0.00005 2.19257 A51 2.09783 -0.00019 0.00070 -0.00100 -0.00030 2.09752 A52 1.93236 0.00020 -0.00062 0.00092 0.00030 1.93266 A53 2.10230 -0.00012 0.00034 -0.00068 -0.00033 2.10197 A54 2.24853 -0.00008 0.00027 -0.00024 0.00003 2.24856 A55 1.99629 -0.00010 0.00036 -0.00048 -0.00012 1.99617 A56 2.07802 -0.00006 0.00024 -0.00030 -0.00006 2.07796 A57 2.20884 0.00017 -0.00059 0.00077 0.00019 2.20902 A58 2.11724 0.00013 -0.00047 0.00059 0.00012 2.11737 A59 2.08699 -0.00004 0.00020 -0.00024 -0.00004 2.08695 A60 2.07895 -0.00009 0.00027 -0.00035 -0.00008 2.07887 A61 2.10680 0.00008 -0.00017 0.00024 0.00007 2.10686 A62 2.09980 -0.00009 0.00027 -0.00035 -0.00008 2.09971 A63 2.07655 0.00001 -0.00010 0.00012 0.00002 2.07657 A64 2.08778 0.00009 -0.00027 0.00031 0.00005 2.08783 A65 2.10363 0.00004 -0.00020 0.00028 0.00008 2.10371 A66 2.09176 -0.00013 0.00047 -0.00060 -0.00013 2.09164 A67 2.09851 -0.00023 0.00058 -0.00072 -0.00014 2.09837 A68 2.09126 0.00004 -0.00029 0.00029 0.00000 2.09126 A69 2.09341 0.00020 -0.00029 0.00043 0.00014 2.09355 A70 2.08877 0.00014 -0.00037 0.00045 0.00008 2.08885 A71 2.09111 -0.00013 0.00046 -0.00056 -0.00010 2.09102 A72 2.10330 -0.00001 -0.00009 0.00010 0.00001 2.10332 A73 2.10554 0.00000 -0.00004 0.00007 0.00003 2.10557 A74 2.07628 -0.00010 0.00039 -0.00051 -0.00011 2.07617 A75 2.10136 0.00009 -0.00035 0.00043 0.00008 2.10145 A76 3.13774 0.00029 0.00232 0.00238 0.00470 3.14244 A77 3.14133 0.00003 0.00033 0.00005 0.00038 3.14171 D1 0.01416 -0.00015 -0.00404 0.00280 -0.00124 0.01292 D2 -3.14088 -0.00010 -0.00215 0.00134 -0.00082 3.14149 D3 -0.01541 0.00015 0.00406 -0.00288 0.00118 -0.01423 D4 3.12456 0.00004 0.00192 -0.00161 0.00031 3.12487 D5 -0.86915 -0.00004 0.00050 -0.00110 -0.00059 -0.86974 D6 1.68364 0.00010 0.00245 -0.00167 0.00079 1.68443 D7 2.90319 0.00019 0.00189 -0.00094 0.00094 2.90414 D8 -0.00737 -0.00003 -0.00005 -0.00031 -0.00036 -0.00774 D9 3.13359 0.00002 0.00083 -0.00085 -0.00002 3.13357 D10 0.00749 -0.00002 -0.00171 0.00194 0.00023 0.00772 D11 -3.12752 0.00007 -0.00065 0.00108 0.00043 -3.12709 D12 0.00082 -0.00007 -0.00271 0.00255 -0.00016 0.00066 D13 3.13459 -0.00007 -0.00157 0.00121 -0.00037 3.13422 D14 0.00416 0.00007 0.00172 -0.00139 0.00033 0.00449 D15 -3.13683 0.00002 0.00085 -0.00085 0.00000 -3.13682 D16 -0.00553 0.00006 0.00291 -0.00296 -0.00005 -0.00559 D17 3.12981 -0.00002 0.00191 -0.00215 -0.00024 3.12957 D18 -3.13822 0.00004 0.00161 -0.00144 0.00016 -3.13805 D19 -0.00288 -0.00004 0.00061 -0.00063 -0.00002 -0.00290 D20 -0.86199 -0.00028 -0.00071 -0.00099 -0.00170 -0.86369 D21 -3.01338 -0.00003 -0.00067 0.00102 0.00035 -3.01303 D22 1.19127 0.00019 -0.00056 0.00146 0.00090 1.19218 D23 2.26990 -0.00027 0.00070 -0.00265 -0.00194 2.26796 D24 0.11851 -0.00001 0.00074 -0.00064 0.00011 0.11862 D25 -1.96002 0.00020 0.00086 -0.00020 0.00066 -1.95936 D26 -0.00867 0.00011 0.00281 -0.00189 0.00092 -0.00775 D27 -3.13761 0.00006 0.00104 -0.00052 0.00052 -3.13709 D28 -0.00372 0.00000 0.00045 -0.00042 0.00003 -0.00370 D29 -3.13737 -0.00003 -0.00121 0.00105 -0.00016 -3.13753 D30 1.17557 0.00067 0.00959 0.00403 0.01362 1.18918 D31 -1.33639 0.00041 0.00906 0.00250 0.01156 -1.32484 D32 -2.63890 0.00051 0.00890 0.00334 0.01223 -2.62667 D33 -2.99879 0.00030 0.00919 0.00204 0.01123 -2.98756 D34 0.77243 0.00004 0.00866 0.00051 0.00917 0.78161 D35 -0.53007 0.00014 0.00850 0.00135 0.00985 -0.52022 D36 -0.89505 0.00019 0.00897 0.00194 0.01091 -0.88414 D37 2.87617 -0.00007 0.00844 0.00040 0.00885 2.88502 D38 1.57367 0.00003 0.00828 0.00125 0.00953 1.58319 D39 -0.04513 -0.00004 0.00223 -0.00271 -0.00048 -0.04562 D40 -2.56241 -0.00006 0.00143 -0.00161 -0.00018 -2.56259 D41 2.45600 0.00033 0.00349 -0.00188 0.00160 2.45761 D42 -0.06127 0.00030 0.00269 -0.00078 0.00190 -0.05937 D43 0.07569 -0.00003 0.00140 -0.00260 -0.00121 0.07448 D44 2.66087 -0.00003 0.00124 -0.00202 -0.00079 2.66008 D45 -2.38549 -0.00003 0.00215 -0.00247 -0.00032 -2.38581 D46 0.19969 -0.00003 0.00199 -0.00189 0.00010 0.19979 D47 -2.89558 -0.00005 -0.00154 0.00205 0.00051 -2.89507 D48 0.25924 -0.00003 -0.00135 0.00212 0.00077 0.26002 D49 -0.30863 0.00001 -0.00021 0.00016 -0.00005 -0.30868 D50 2.84619 0.00003 -0.00002 0.00024 0.00022 2.84641 D51 2.26271 0.00013 -0.00090 0.00166 0.00076 2.26347 D52 -0.86566 0.00015 -0.00071 0.00174 0.00103 -0.86463 D53 0.11004 0.00017 0.00190 -0.00082 0.00108 0.11112 D54 3.09022 0.00007 0.00080 -0.00083 -0.00003 3.09019 D55 -2.43733 0.00012 0.00122 0.00005 0.00127 -2.43606 D56 0.54284 0.00002 0.00012 0.00004 0.00016 0.54300 D57 1.28481 0.00004 0.00259 -0.00189 0.00070 1.28551 D58 -2.01820 -0.00006 0.00149 -0.00190 -0.00041 -2.01861 D59 -0.18793 0.00001 -0.00013 0.00047 0.00034 -0.18759 D60 -2.54785 0.00003 -0.00063 0.00138 0.00075 -2.54710 D61 2.32923 0.00008 -0.00133 0.00241 0.00108 2.33030 D62 -0.03070 0.00010 -0.00183 0.00332 0.00149 -0.02921 D63 3.13711 0.00006 -0.00107 0.00182 0.00075 3.13786 D64 -0.20349 0.00006 -0.00048 0.00087 0.00039 -0.20310 D65 -0.01783 0.00005 -0.00126 0.00175 0.00049 -0.01734 D66 2.92477 0.00004 -0.00068 0.00080 0.00012 2.92489 D67 -2.81751 -0.00000 0.00167 -0.00256 -0.00089 -2.81840 D68 0.54362 -0.00001 -0.00031 -0.00070 -0.00101 0.54261 D69 0.51875 0.00001 0.00108 -0.00158 -0.00051 0.51824 D70 -2.40331 0.00000 -0.00091 0.00028 -0.00063 -2.40394 D71 -0.28589 0.00001 -0.00115 0.00174 0.00059 -0.28530 D72 2.61930 0.00003 0.00095 -0.00019 0.00076 2.62007 D73 2.71744 -0.00009 -0.00047 -0.00104 -0.00152 2.71592 D74 -0.25532 -0.00002 0.00050 -0.00087 -0.00037 -0.25569 D75 -0.15118 -0.00006 -0.00230 0.00283 0.00053 -0.15064 D76 2.97622 0.00000 -0.00032 0.00130 0.00098 2.97720 D77 1.16434 0.00003 -0.00262 0.00337 0.00076 1.16510 D78 -1.99145 0.00008 -0.00063 0.00184 0.00121 -1.99025 D79 -2.76077 -0.00004 -0.00200 0.00214 0.00014 -2.76062 D80 0.36663 0.00002 -0.00001 0.00060 0.00059 0.36722 D81 0.01431 -0.00012 -0.00348 0.00253 -0.00095 0.01336 D82 -3.13592 -0.00009 -0.00167 0.00092 -0.00075 -3.13667 D83 -3.12549 -0.00000 -0.00111 0.00113 0.00002 -3.12547 D84 0.00746 0.00003 0.00069 -0.00048 0.00022 0.00768 D85 -3.01362 0.00003 0.00087 -0.00035 0.00052 -3.01310 D86 0.12875 0.00002 0.00076 -0.00033 0.00042 0.12917 D87 0.13698 -0.00000 -0.00101 0.00133 0.00031 0.13729 D88 -3.00384 -0.00001 -0.00113 0.00134 0.00022 -3.00362 D89 -3.13355 -0.00001 0.00002 -0.00010 -0.00008 -3.13363 D90 0.01756 0.00000 -0.00018 0.00023 0.00005 0.01761 D91 0.00727 -0.00000 0.00013 -0.00012 0.00001 0.00728 D92 -3.12481 0.00001 -0.00006 0.00021 0.00015 -3.12466 D93 3.13499 0.00001 0.00006 0.00003 0.00009 3.13508 D94 -0.00531 0.00001 0.00006 0.00001 0.00007 -0.00523 D95 -0.00584 0.00000 -0.00005 0.00005 -0.00000 -0.00584 D96 3.13705 -0.00000 -0.00005 0.00003 -0.00002 3.13703 D97 -0.00365 -0.00000 -0.00004 0.00000 -0.00004 -0.00370 D98 -3.14076 0.00001 -0.00017 0.00023 0.00006 -3.14070 D99 3.12855 -0.00001 0.00016 -0.00033 -0.00018 3.12837 D100 -0.00855 -0.00000 0.00003 -0.00010 -0.00007 -0.00863 D101 -0.00146 0.00000 -0.00013 0.00019 0.00006 -0.00140 D102 -3.14006 0.00000 0.00004 -0.00004 0.00000 -3.14006 D103 3.13568 -0.00000 -0.00001 -0.00003 -0.00004 3.13563 D104 -0.00292 -0.00001 0.00016 -0.00026 -0.00010 -0.00302 D105 0.00287 -0.00000 0.00021 -0.00027 -0.00005 0.00281 D106 -3.14001 -0.00000 0.00011 -0.00012 -0.00001 -3.14002 D107 3.14146 0.00000 0.00004 -0.00004 0.00001 3.14147 D108 -0.00142 0.00000 -0.00007 0.00011 0.00005 -0.00137 D109 0.00083 -0.00000 -0.00012 0.00014 0.00002 0.00085 D110 3.14111 0.00000 -0.00012 0.00016 0.00004 3.14115 D111 -3.13947 -0.00000 -0.00001 -0.00001 -0.00002 -3.13949 D112 0.00081 0.00000 -0.00001 0.00001 0.00000 0.00081 Item Value Threshold Converged? Maximum Force 0.001155 0.000002 NO RMS Force 0.000208 0.000001 NO Maximum Displacement 0.071336 0.000006 NO RMS Displacement 0.010695 0.000004 NO Predicted change in Energy=-2.370897D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.572598 5.339102 7.259529 2 9 0 -1.132299 7.963573 3.816503 3 9 0 3.867922 9.617043 3.811064 4 8 0 3.099144 5.643096 4.901809 5 1 0 3.282438 5.386654 3.977001 6 7 0 5.306571 7.392399 0.964011 7 7 0 4.432582 5.991648 2.495590 8 7 0 4.971872 7.072309 3.100179 9 7 0 2.033814 7.553488 8.474082 10 7 0 -0.319524 9.368254 15.487398 11 6 0 4.655311 6.231532 1.215682 12 6 0 5.483249 7.896133 2.171851 13 6 0 4.923194 7.197130 4.548306 14 6 0 3.515316 6.950083 5.054491 15 6 0 2.402364 8.021742 4.905066 16 6 0 1.042598 7.532787 4.558935 17 6 0 0.096742 8.391695 4.135992 18 6 0 0.332499 9.824557 4.262911 19 6 0 1.621631 10.188096 4.195123 20 6 0 2.650935 9.360876 4.336568 21 6 0 3.035597 7.605286 6.283625 22 6 0 2.253439 6.942675 7.347711 23 6 0 0.947852 5.551006 8.842177 24 6 0 1.294545 6.777321 9.339516 25 6 0 0.946939 7.317392 10.667447 26 6 0 0.331434 6.518693 11.640011 27 6 0 0.001814 7.041471 12.880159 28 6 0 0.291128 8.381023 13.165467 29 6 0 0.910942 9.187513 12.205340 30 6 0 1.235079 8.654797 10.966722 31 6 0 -0.047440 8.927505 14.451995 32 1 0 4.335920 5.545123 0.445356 33 1 0 5.958355 8.833423 2.421795 34 1 0 0.814773 6.479245 4.662031 35 1 0 -0.482789 10.459373 4.603501 36 1 0 3.656454 8.400117 6.684676 37 1 0 0.365868 4.770606 9.309566 38 1 0 0.113790 5.476238 11.434510 39 1 0 -0.473655 6.420569 13.630865 40 1 0 1.133205 10.223707 12.434114 41 1 0 1.714964 9.268995 10.214294 42 1 0 5.288652 8.186184 4.814215 43 1 0 5.569175 6.435542 4.993817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.104777 0.000000 3 F 5.954931 5.266517 0.000000 4 O 2.825172 4.946475 4.192016 0.000000 5 H 3.701460 5.114311 4.273934 0.977051 0.000000 6 N 7.602114 7.065551 3.889019 4.841390 4.147076 7 N 5.594679 6.049893 3.897794 2.772983 1.970641 8 N 5.644401 6.210345 2.863518 2.965743 2.542526 9 N 2.567365 5.646723 5.419036 4.188754 5.145675 10 N 9.354786 11.783187 12.406989 11.731103 12.701043 11 C 6.843072 6.577285 4.337934 4.044187 3.197418 12 C 6.907681 6.817251 2.873644 4.267646 3.794683 13 C 4.693558 6.147517 2.741004 2.422218 2.509241 14 C 3.351359 4.915293 2.963632 1.380118 1.912989 15 C 3.664500 3.698946 2.426868 2.478603 2.929082 16 C 3.519427 2.338153 3.589692 2.813873 3.156171 17 C 4.610093 1.340114 3.978549 4.141943 4.382260 18 C 5.535058 2.410015 3.570216 5.054417 5.336559 19 C 5.736352 3.560336 2.349346 4.831095 5.085244 20 C 5.087355 4.066422 1.350123 3.787121 4.040115 21 C 2.868509 4.856585 3.294464 2.400760 3.209949 22 C 1.744353 4.997488 4.718758 2.895956 3.852496 23 C 1.714638 5.950202 7.097293 4.490327 5.398818 24 C 2.544038 6.148206 6.726817 4.923036 5.885766 25 C 3.989860 7.188617 7.799393 6.377918 7.344684 26 C 4.703248 8.089342 9.132301 7.336910 8.289249 27 C 6.079219 9.180759 10.189644 8.671965 9.631570 28 C 6.765762 9.465914 10.090889 9.147089 10.116426 29 C 6.301516 8.720404 8.910225 8.407895 9.368889 30 C 4.985081 7.563590 7.685129 7.023407 7.983021 31 C 8.199556 10.734047 11.359354 10.578014 11.547779 32 H 7.356042 6.864034 5.303541 4.625926 3.688828 33 H 7.405999 7.278684 2.629456 4.950126 4.632431 34 H 2.936192 2.590220 4.460004 2.444379 2.784311 35 H 6.123420 2.696339 4.501795 6.009639 6.348378 36 H 3.747362 5.599031 3.127822 3.330222 4.068458 37 H 2.445820 6.527885 8.123168 5.259312 6.109185 38 H 4.424635 8.110093 9.452867 7.184453 8.103258 39 H 6.778690 9.956725 11.202465 9.463920 10.410298 40 H 7.129429 9.192601 9.066626 9.032305 9.976925 41 H 4.918838 7.123396 6.764446 6.579179 7.512215 42 H 5.281524 6.501815 2.252141 3.356921 3.544459 43 H 4.723162 6.973572 3.796724 2.595667 2.713530 6 7 8 9 10 6 N 0.000000 7 N 2.252043 0.000000 8 N 2.185794 1.350626 0.000000 9 N 8.193782 6.628409 6.143497 0.000000 10 N 15.699864 14.239770 13.664312 7.616966 0.000000 11 C 1.354655 1.321105 2.087689 7.829699 15.435993 12 C 1.320546 2.199039 1.342380 7.192644 14.599421 13 C 3.610026 2.430541 1.454312 4.887456 12.323294 14 C 4.487345 2.882351 2.440457 3.775255 11.375372 15 C 4.935829 3.748151 3.280459 3.618421 11.009428 16 C 5.578948 4.257287 4.216540 4.038727 11.164928 17 C 6.180807 5.220215 5.155636 4.824299 11.400937 18 C 6.445117 5.884326 5.518206 5.078010 11.252664 19 C 5.642233 5.329168 4.704375 5.041880 11.487197 20 C 4.722441 4.232631 3.486108 4.557029 11.539700 21 C 5.788000 4.347943 3.763982 2.409223 9.953608 22 C 7.090522 5.403350 5.044623 1.300015 8.874574 23 C 9.189922 7.253735 7.174792 2.307540 7.767663 24 C 9.307189 7.569932 7.248384 1.377653 6.864008 25 C 10.638078 8.982569 8.574597 2.459246 5.389052 26 C 11.810687 10.035816 9.734931 3.740588 4.831784 27 C 13.048302 11.339008 10.970435 4.879006 3.509255 28 C 13.229043 11.692177 11.177303 5.072559 2.595937 29 C 12.202929 10.811787 10.191624 4.225301 3.509788 30 C 10.873129 9.438032 8.851575 2.839738 4.833459 31 C 14.592728 13.101353 12.549859 6.477266 1.157734 32 H 2.150255 2.100521 3.128070 8.590324 16.203472 33 H 2.150932 3.226316 2.129525 7.326011 14.505440 34 H 5.889436 4.244968 4.480243 4.143886 11.261508 35 H 7.494592 6.968839 6.594354 5.455167 10.939671 36 H 6.038576 4.894031 4.042526 2.559632 9.707399 37 H 10.046524 8.028659 8.066573 3.350299 7.731347 38 H 11.843480 9.940920 9.778010 4.094581 5.635729 39 H 13.957244 12.175774 11.873242 5.844939 3.487022 40 H 12.529827 11.294710 10.573032 4.860351 3.487802 41 H 10.098961 8.815035 8.126716 2.464339 5.652841 42 H 3.931220 3.305279 2.068571 4.938512 12.114692 43 H 4.150166 2.780292 2.085212 5.085354 12.385185 11 12 13 14 15 11 C 0.000000 12 C 2.090607 0.000000 13 C 3.480018 2.539647 0.000000 14 C 4.068459 3.616266 1.516368 0.000000 15 C 4.678908 4.120448 2.676162 1.552238 0.000000 16 C 5.091395 5.054658 3.895100 2.588331 1.485883 17 C 5.828813 5.754814 4.989150 3.822111 2.458502 18 C 6.393914 5.884010 5.297103 4.361138 2.819015 19 C 5.808156 4.925324 4.468885 3.848284 2.409700 20 C 4.852860 3.854021 3.144804 2.659792 1.475893 21 C 5.494973 4.793984 2.596333 1.473158 1.573164 22 C 6.623934 6.174972 3.876726 2.617489 2.674524 23 C 8.507161 8.400160 6.078683 4.784961 4.870419 24 C 8.808479 8.376896 6.024866 4.829400 4.737108 25 C 10.211121 9.648223 7.298558 6.183588 5.984932 26 C 11.289154 10.866673 8.475659 7.327501 7.204678 27 C 12.584556 12.060034 9.678015 8.578702 8.386041 28 C 12.902083 12.167695 9.854597 8.844824 8.533500 29 C 11.980430 11.101556 8.870736 7.932434 7.541708 30 C 10.613810 9.796543 7.544736 6.562012 6.205399 31 C 14.303290 13.507560 11.215366 10.242876 9.897767 32 H 1.080079 3.134390 4.461863 4.887886 5.455392 33 H 3.149995 1.080144 2.875946 4.055428 4.412543 34 H 5.166083 5.477521 4.172219 2.769232 2.226838 35 H 7.466728 6.933738 6.314263 5.338853 3.789075 36 H 5.967443 4.894565 2.759689 2.186326 2.209733 37 H 9.276022 9.322203 7.023306 5.724929 5.840960 38 H 11.208047 10.976512 8.573892 7.378837 7.372299 39 H 13.434240 12.998884 10.593483 9.473461 9.326029 40 H 12.417564 11.386594 9.257977 8.417238 7.946444 41 H 9.942175 8.986969 6.832919 5.936514 5.496914 42 H 4.143817 2.665349 1.087426 2.174948 2.892395 43 H 3.892437 3.178710 1.093521 2.118199 3.542964 16 17 18 19 20 16 C 0.000000 17 C 1.345825 0.000000 18 C 2.417453 1.457663 0.000000 19 C 2.741953 2.357083 1.341125 0.000000 20 C 2.445016 2.739241 2.365496 1.328068 0.000000 21 C 2.636638 3.723927 4.039206 3.609993 2.649735 22 C 3.097038 4.131119 4.638022 4.568452 3.882356 23 C 4.720445 5.562561 6.293773 6.599371 6.141345 24 C 4.846459 5.578315 5.998591 6.181032 5.791722 25 C 6.113058 6.673595 6.905180 7.112464 6.867275 26 C 7.188587 7.737798 8.083956 8.399731 8.173027 27 C 8.400441 8.848309 9.061561 9.378428 9.240695 28 C 8.680818 9.031573 9.018925 9.246774 9.191205 29 C 7.824511 8.149272 7.988905 8.103693 8.060720 30 C 6.508125 6.929928 6.864697 6.953775 6.816314 31 C 10.050177 10.330915 10.235550 10.467966 10.478115 32 H 5.631901 6.300349 6.993902 6.556319 5.704444 33 H 5.515767 6.123079 6.001859 4.877193 3.857926 34 H 1.082813 2.109443 3.403380 3.824212 3.432377 35 H 3.300560 2.197661 1.087974 2.160775 3.331392 36 H 3.478977 4.378060 4.352316 3.679028 2.729054 37 H 5.536796 6.320648 7.142287 7.555374 7.143026 38 H 7.236409 7.859297 8.389729 8.768348 8.479876 39 H 9.264771 9.714078 9.999780 10.373896 10.236817 40 H 8.322722 8.560920 8.220037 8.253533 8.283612 41 H 5.953956 6.350910 6.135049 6.089654 5.952491 42 H 4.303611 5.240052 5.248966 4.223502 2.926704 43 H 4.677923 5.874514 6.280320 5.504787 4.183979 21 22 23 24 25 21 C 0.000000 22 C 1.477533 0.000000 23 C 3.889078 2.423784 0.000000 24 C 3.613205 2.216778 1.367988 0.000000 25 C 4.864491 3.587200 2.540027 1.475096 0.000000 26 C 6.097872 4.722043 3.023948 2.507339 1.400944 27 C 7.282581 5.973906 4.407014 3.778503 2.421877 28 C 7.449403 6.306012 5.208754 4.268091 2.793116 29 C 6.487242 5.517078 4.953425 3.764190 2.421521 30 C 5.125888 4.131060 3.772229 2.485207 1.400444 31 C 8.830381 7.726864 6.622795 5.706282 4.231318 32 H 6.326176 7.343868 9.054592 9.480209 10.914087 33 H 4.996456 6.447169 8.780701 8.592645 9.767468 34 H 2.971463 3.081786 4.284035 4.711464 6.065063 35 H 4.831942 5.233048 6.641172 6.256697 6.977651 36 H 1.085385 2.128897 4.484280 3.906438 4.937229 37 H 4.931448 3.482769 1.079899 2.211389 2.944079 38 H 6.292965 4.840502 2.724232 2.734227 2.161566 39 H 8.228021 6.869327 5.070341 4.655049 3.406497 40 H 6.950088 6.155614 5.896652 4.634668 3.406240 41 H 4.467903 3.730820 4.036659 2.674029 2.145685 42 H 2.751884 4.144567 6.481603 6.198075 7.339319 43 H 3.074236 4.097817 6.078561 6.105274 7.371079 26 27 28 29 30 26 C 0.000000 27 C 1.385610 0.000000 28 C 2.407678 1.399822 0.000000 29 C 2.788911 2.426395 1.398727 0.000000 30 C 2.415126 2.790163 2.408418 1.386733 0.000000 31 C 3.721985 2.455650 1.438202 2.456330 3.723755 32 H 11.929126 13.253221 13.645655 12.778682 11.401071 33 H 11.045167 12.168355 12.155189 11.014514 9.765092 34 H 6.994810 8.277356 8.729225 8.015328 6.682724 35 H 8.105824 8.967717 8.844531 7.832501 6.833603 36 H 6.257064 7.320268 7.302495 6.215751 4.925833 37 H 2.913411 4.247175 5.282864 5.309583 4.311453 38 H 1.084579 2.133634 3.386064 3.873395 3.402845 39 H 2.149721 1.084043 2.155196 3.406642 3.874172 40 H 3.873056 3.406704 2.153940 1.084176 2.150604 41 H 3.392784 3.873446 3.394882 2.148803 1.083363 42 H 8.599187 9.711873 9.734301 8.648453 7.382709 43 H 8.462430 9.672489 9.920611 9.015462 7.706171 31 32 33 34 35 31 C 0.000000 32 H 15.061218 0.000000 33 H 13.446343 4.165516 0.000000 34 H 10.128217 5.572379 6.084180 0.000000 35 H 9.976421 8.041143 6.992274 4.186706 0.000000 36 H 8.621381 6.895055 4.864017 3.981958 5.070025 37 H 6.625345 9.743481 9.758268 4.971976 7.431644 38 H 4.587205 11.772538 11.254273 6.882142 8.476451 39 H 2.672198 14.062577 13.146706 9.061097 9.889657 40 H 2.673183 13.261857 11.200960 8.632941 7.999091 41 H 4.602259 10.778163 8.883645 6.278589 6.142322 42 H 11.041297 5.193249 2.567313 4.790865 6.206554 43 H 11.278890 4.796067 3.537880 4.766165 7.278037 36 37 38 39 40 36 H 0.000000 37 H 5.557999 0.000000 38 H 6.607606 2.253186 0.000000 39 H 8.320214 4.701148 2.461874 0.000000 40 H 6.538218 6.331501 4.957507 4.298613 0.000000 41 H 4.120987 4.782687 4.293913 4.957473 2.485461 42 H 2.491678 7.490537 8.829004 10.679649 8.915273 43 H 3.221345 6.962191 8.494940 10.541092 9.454419 41 42 43 41 H 0.000000 42 H 6.565408 0.000000 43 H 7.080733 1.782049 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): 0.3252397 0.0636189 0.0616874 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 2864.3203791058 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.006108 -0.006484 0.004390 Rot= 1.000000 0.000156 -0.000043 -0.000256 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= 36185187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 948. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2641 2481. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2138. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2328 1461. Error on total polarization charges = 0.00574 SCF Done: E(RM062X) = -1754.21429697 A.U. after 10 cycles NFock= 10 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 -0.000094826 0.000028455 -0.000168609 2 9 0.000100944 0.000041462 0.000061456 3 9 0.000002880 0.000314789 -0.000046058 4 8 0.000126038 0.000206530 0.000556632 5 1 0.000061104 -0.000154662 -0.000688112 6 7 -0.000099014 -0.000041209 0.000258866 7 7 0.000042730 -0.000069955 0.000102815 8 7 -0.000141058 -0.000099888 0.000307045 9 7 -0.000154784 -0.000097676 -0.000010539 10 7 0.000017656 -0.000111193 -0.000128436 11 6 0.000044732 0.000256632 -0.000008722 12 6 0.000216835 -0.000281211 -0.000297139 13 6 -0.000065791 0.000017461 -0.000119636 14 6 -0.000083690 -0.000209477 0.000019436 15 6 -0.000187007 0.000289529 -0.000240005 16 6 0.000087058 -0.000103321 0.000015787 17 6 -0.000117344 0.000184565 -0.000019037 18 6 0.000134430 -0.000485339 -0.000090503 19 6 0.000087199 0.000442118 -0.000001751 20 6 -0.000331186 -0.000248105 0.000164140 21 6 0.000119814 -0.000110060 0.000131941 22 6 0.000005262 -0.000150986 0.000189075 23 6 0.000250192 0.000120415 -0.000029974 24 6 -0.000004341 0.000159715 -0.000026211 25 6 0.000006805 0.000008249 -0.000006330 26 6 0.000070736 0.000203367 -0.000043902 27 6 0.000091446 0.000138332 -0.000155265 28 6 -0.000037600 -0.000059741 0.000088631 29 6 -0.000067142 -0.000221181 0.000004063 30 6 -0.000040039 -0.000176877 -0.000053542 31 6 -0.000044006 0.000226169 0.000275322 32 1 -0.000011893 -0.000034495 -0.000092246 33 1 -0.000008359 0.000106509 -0.000059724 34 1 -0.000061567 -0.000046403 0.000038371 35 1 -0.000051586 0.000060351 -0.000005709 36 1 0.000030701 0.000093213 0.000054109 37 1 -0.000032149 -0.000051476 0.000037912 38 1 0.000008472 -0.000097458 -0.000057333 39 1 -0.000022253 0.000012720 0.000084949 40 1 -0.000011594 0.000052539 0.000061582 41 1 0.000040700 0.000000485 -0.000107405 42 1 0.000001050 0.000008489 0.000045135 43 1 0.000120447 -0.000121381 -0.000041077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000688112 RMS 0.000158326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000703325 RMS 0.000116817 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= -1.82D-05 DEPred=-2.37D-05 R= 7.68D-01 TightC=F SS= 1.41D+00 RLast= 3.40D-02 DXNew= 5.0454D-01 1.0205D-01 Trust test= 7.68D-01 RLast= 3.40D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00803 0.01016 0.01052 0.01101 0.01199 Eigenvalues --- 0.01439 0.01559 0.01574 0.01615 0.01639 Eigenvalues --- 0.01713 0.01786 0.01814 0.01870 0.01958 Eigenvalues --- 0.02077 0.02091 0.02100 0.02106 0.02147 Eigenvalues --- 0.02152 0.02182 0.02182 0.02206 0.02210 Eigenvalues --- 0.02213 0.02231 0.02361 0.02382 0.02455 Eigenvalues --- 0.02502 0.02551 0.02570 0.02604 0.02712 Eigenvalues --- 0.02782 0.03024 0.04582 0.05213 0.05457 Eigenvalues --- 0.06701 0.09188 0.09305 0.11590 0.12635 Eigenvalues --- 0.13837 0.15679 0.15868 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16087 Eigenvalues --- 0.16133 0.17685 0.18576 0.20539 0.20711 Eigenvalues --- 0.22014 0.22510 0.22980 0.23087 0.23225 Eigenvalues --- 0.23523 0.23805 0.24157 0.24510 0.24543 Eigenvalues --- 0.24686 0.24985 0.24998 0.25000 0.25000 Eigenvalues --- 0.25701 0.29147 0.30401 0.30452 0.31004 Eigenvalues --- 0.32601 0.33412 0.33500 0.34382 0.34804 Eigenvalues --- 0.34952 0.35006 0.35181 0.35253 0.35289 Eigenvalues --- 0.35384 0.35435 0.35488 0.35577 0.35616 Eigenvalues --- 0.35862 0.35927 0.35950 0.37101 0.39820 Eigenvalues --- 0.41714 0.42073 0.42502 0.45652 0.45738 Eigenvalues --- 0.46632 0.47364 0.47871 0.48112 0.48615 Eigenvalues --- 0.49444 0.51343 0.52187 0.54111 0.54397 Eigenvalues --- 0.55349 0.55637 0.57271 0.58819 0.60321 Eigenvalues --- 0.62340 0.64551 1.29623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.29044056D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.96259 0.17626 0.06613 -0.20499 Iteration 1 RMS(Cart)= 0.00303090 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000447 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29635 -0.00007 -0.00003 -0.00017 -0.00020 3.29615 R2 3.24020 0.00006 -0.00017 0.00024 0.00007 3.24027 R3 2.53245 -0.00012 0.00066 -0.00045 0.00021 2.53265 R4 2.55136 0.00008 -0.00043 0.00035 -0.00008 2.55128 R5 1.84636 0.00070 -0.00177 0.00217 0.00040 1.84675 R6 2.60805 -0.00009 -0.00017 -0.00018 -0.00035 2.60769 R7 2.55993 -0.00019 0.00054 -0.00076 -0.00022 2.55971 R8 2.49547 -0.00024 0.00085 -0.00094 -0.00009 2.49538 R9 2.55231 -0.00000 -0.00010 -0.00027 -0.00037 2.55195 R10 2.49653 0.00006 -0.00009 0.00024 0.00015 2.49667 R11 2.53673 0.00013 -0.00056 0.00061 0.00005 2.53678 R12 2.74825 -0.00019 0.00028 -0.00028 -0.00000 2.74825 R13 2.45667 -0.00010 0.00029 -0.00026 0.00004 2.45671 R14 2.60339 -0.00025 0.00041 -0.00085 -0.00043 2.60295 R15 2.18780 -0.00016 0.00012 -0.00017 -0.00004 2.18776 R16 2.04105 0.00009 -0.00017 0.00025 0.00008 2.04113 R17 2.04118 0.00007 -0.00020 0.00028 0.00008 2.04125 R18 2.86552 0.00001 -0.00011 0.00015 0.00003 2.86555 R19 2.05494 0.00002 -0.00026 0.00024 -0.00002 2.05492 R20 2.06645 0.00014 -0.00038 0.00060 0.00022 2.06667 R21 2.93331 0.00049 0.00057 0.00098 0.00155 2.93486 R22 2.78386 0.00010 -0.00035 0.00014 -0.00021 2.78366 R23 2.80791 -0.00001 -0.00040 0.00021 -0.00019 2.80773 R24 2.78903 0.00022 -0.00054 0.00042 -0.00012 2.78891 R25 2.97285 0.00003 0.00019 0.00049 0.00069 2.97354 R26 2.54324 0.00000 -0.00002 0.00000 -0.00002 2.54322 R27 2.04622 0.00006 -0.00013 0.00017 0.00004 2.04625 R28 2.75458 -0.00021 -0.00032 -0.00028 -0.00059 2.75399 R29 2.53436 -0.00000 0.00057 -0.00023 0.00035 2.53471 R30 2.05597 0.00007 -0.00020 0.00027 0.00007 2.05604 R31 2.50969 0.00004 0.00059 -0.00018 0.00042 2.51010 R32 2.79213 -0.00002 -0.00003 -0.00006 -0.00008 2.79205 R33 2.05108 0.00011 -0.00030 0.00042 0.00013 2.05121 R34 2.58512 -0.00002 0.00004 -0.00001 0.00003 2.58515 R35 2.04071 0.00007 -0.00018 0.00024 0.00006 2.04077 R36 2.78753 -0.00004 0.00019 -0.00019 0.00000 2.78753 R37 2.64740 -0.00013 0.00027 -0.00041 -0.00013 2.64727 R38 2.64646 -0.00018 0.00024 -0.00058 -0.00034 2.64612 R39 2.61842 0.00009 -0.00011 0.00031 0.00021 2.61863 R40 2.04956 0.00010 -0.00029 0.00039 0.00010 2.04966 R41 2.64528 -0.00009 0.00014 -0.00030 -0.00016 2.64512 R42 2.04854 0.00006 -0.00020 0.00024 0.00005 2.04859 R43 2.64321 -0.00005 0.00002 -0.00011 -0.00009 2.64312 R44 2.71781 0.00018 -0.00031 0.00063 0.00032 2.71813 R45 2.62054 0.00015 -0.00016 0.00046 0.00030 2.62084 R46 2.04880 0.00006 -0.00021 0.00025 0.00003 2.04883 R47 2.04726 0.00009 -0.00024 0.00038 0.00014 2.04740 A1 1.55274 -0.00016 0.00063 -0.00104 -0.00041 1.55232 A2 1.87203 -0.00001 0.00060 -0.00048 0.00012 1.87216 A3 1.79393 0.00008 0.00060 -0.00116 -0.00056 1.79336 A4 1.79371 -0.00004 0.00046 -0.00075 -0.00029 1.79343 A5 1.91089 -0.00006 0.00050 -0.00055 -0.00005 1.91085 A6 2.09560 -0.00015 0.00015 0.00019 0.00034 2.09594 A7 2.27666 0.00021 -0.00065 0.00037 -0.00029 2.27637 A8 1.95005 0.00004 -0.00004 -0.00006 -0.00010 1.94995 A9 2.00055 0.00002 -0.00085 0.00138 0.00052 2.00107 A10 2.15828 -0.00005 0.00067 -0.00107 -0.00040 2.15788 A11 2.12436 0.00003 0.00018 -0.00030 -0.00012 2.12424 A12 1.92566 0.00001 -0.00071 0.00109 0.00038 1.92603 A13 2.21618 -0.00008 0.00080 -0.00123 -0.00043 2.21575 A14 2.14132 0.00007 -0.00008 0.00013 0.00004 2.14137 A15 1.92782 -0.00014 -0.00061 0.00090 0.00029 1.92811 A16 1.88631 0.00016 0.00043 -0.00016 0.00027 1.88658 A17 1.90300 -0.00012 0.00029 -0.00098 -0.00069 1.90231 A18 1.95906 0.00006 0.00039 -0.00035 0.00004 1.95911 A19 1.87445 0.00005 -0.00027 0.00032 0.00006 1.87450 A20 1.91272 -0.00002 -0.00025 0.00024 -0.00001 1.91270 A21 1.97940 -0.00034 0.00068 -0.00110 -0.00042 1.97898 A22 2.01192 0.00002 -0.00120 0.00149 0.00029 2.01221 A23 1.99907 0.00016 0.00027 -0.00050 -0.00023 1.99884 A24 2.11892 0.00032 -0.00003 0.00067 0.00064 2.11956 A25 2.10412 0.00013 -0.00012 0.00008 -0.00004 2.10408 A26 2.03911 -0.00022 -0.00017 -0.00054 -0.00072 2.03839 A27 2.14450 0.00033 0.00053 0.00112 0.00165 2.14615 A28 1.94225 -0.00005 -0.00004 0.00020 0.00016 1.94241 A29 2.07759 -0.00002 -0.00029 0.00018 -0.00011 2.07748 A30 2.10591 0.00002 0.00016 -0.00094 -0.00077 2.10514 A31 2.10174 -0.00002 -0.00002 -0.00017 -0.00019 2.10155 A32 2.08350 0.00005 -0.00021 0.00045 0.00024 2.08374 A33 2.09786 -0.00003 0.00024 -0.00029 -0.00006 2.09781 A34 2.11250 -0.00001 -0.00019 -0.00022 -0.00042 2.11208 A35 2.07501 -0.00003 -0.00001 -0.00020 -0.00022 2.07479 A36 2.07866 0.00004 0.00031 0.00016 0.00046 2.07912 A37 2.00151 0.00020 0.00004 0.00091 0.00094 2.00246 A38 2.07101 -0.00008 0.00020 -0.00053 -0.00034 2.07067 A39 2.18703 -0.00011 0.00017 -0.00080 -0.00064 2.18640 A40 2.17823 -0.00022 -0.00073 -0.00056 -0.00128 2.17695 A41 2.06450 0.00034 0.00017 0.00032 0.00049 2.06499 A42 2.14002 -0.00042 -0.00050 -0.00067 -0.00117 2.13884 A43 2.06650 0.00010 0.00052 0.00048 0.00099 2.06749 A44 2.18195 -0.00024 -0.00005 0.00027 0.00022 2.18217 A45 2.03501 0.00021 -0.00038 0.00049 0.00011 2.03512 A46 2.13735 -0.00020 -0.00088 0.00041 -0.00047 2.13688 A47 1.93926 0.00011 0.00014 -0.00058 -0.00043 1.93883 A48 1.94454 0.00001 0.00059 -0.00056 0.00003 1.94457 A49 1.99302 0.00010 -0.00044 0.00083 0.00039 1.99341 A50 2.19257 0.00005 0.00001 0.00011 0.00012 2.19269 A51 2.09752 -0.00016 0.00043 -0.00092 -0.00049 2.09703 A52 1.93266 0.00009 -0.00052 0.00087 0.00035 1.93301 A53 2.10197 -0.00004 -0.00006 -0.00034 -0.00039 2.10158 A54 2.24856 -0.00005 0.00058 -0.00054 0.00004 2.24859 A55 1.99617 -0.00007 0.00038 -0.00055 -0.00018 1.99599 A56 2.07796 -0.00005 0.00021 -0.00031 -0.00009 2.07787 A57 2.20902 0.00012 -0.00059 0.00086 0.00028 2.20930 A58 2.11737 0.00011 -0.00053 0.00074 0.00021 2.11757 A59 2.08695 -0.00005 0.00019 -0.00028 -0.00009 2.08686 A60 2.07887 -0.00006 0.00034 -0.00046 -0.00012 2.07875 A61 2.10686 0.00005 -0.00023 0.00031 0.00008 2.10694 A62 2.09971 -0.00007 0.00040 -0.00056 -0.00016 2.09956 A63 2.07657 0.00002 -0.00017 0.00025 0.00008 2.07665 A64 2.08783 0.00008 -0.00040 0.00052 0.00012 2.08795 A65 2.10371 0.00002 -0.00026 0.00038 0.00012 2.10383 A66 2.09164 -0.00011 0.00066 -0.00090 -0.00024 2.09140 A67 2.09837 -0.00018 0.00086 -0.00113 -0.00027 2.09810 A68 2.09126 0.00011 -0.00035 0.00051 0.00016 2.09142 A69 2.09355 0.00008 -0.00051 0.00063 0.00012 2.09366 A70 2.08885 0.00011 -0.00061 0.00076 0.00016 2.08901 A71 2.09102 -0.00011 0.00071 -0.00091 -0.00020 2.09082 A72 2.10332 0.00000 -0.00011 0.00015 0.00004 2.10336 A73 2.10557 0.00000 0.00004 0.00000 0.00004 2.10560 A74 2.07617 -0.00007 0.00051 -0.00070 -0.00018 2.07599 A75 2.10145 0.00007 -0.00055 0.00069 0.00015 2.10160 A76 3.14244 -0.00012 -0.00045 -0.00159 -0.00204 3.14040 A77 3.14171 0.00000 -0.00004 0.00024 0.00020 3.14190 D1 0.01292 -0.00009 -0.00004 -0.00272 -0.00277 0.01015 D2 3.14149 -0.00005 -0.00021 -0.00122 -0.00143 3.14006 D3 -0.01423 0.00009 0.00012 0.00258 0.00270 -0.01153 D4 3.12487 0.00002 0.00024 0.00056 0.00080 3.12566 D5 -0.86974 -0.00010 -0.00028 -0.00217 -0.00245 -0.87219 D6 1.68443 0.00002 -0.00109 -0.00036 -0.00146 1.68297 D7 2.90414 -0.00006 -0.00136 -0.00012 -0.00148 2.90266 D8 -0.00774 -0.00001 0.00014 -0.00045 -0.00031 -0.00805 D9 3.13357 0.00002 0.00005 0.00035 0.00040 3.13397 D10 0.00772 -0.00004 -0.00032 -0.00031 -0.00063 0.00710 D11 -3.12709 0.00005 -0.00159 0.00235 0.00076 -3.12633 D12 0.00066 -0.00007 -0.00028 -0.00113 -0.00141 -0.00075 D13 3.13422 -0.00004 -0.00023 -0.00070 -0.00092 3.13330 D14 0.00449 0.00005 0.00008 0.00100 0.00108 0.00557 D15 -3.13682 0.00002 0.00018 0.00021 0.00038 -3.13644 D16 -0.00559 0.00007 0.00039 0.00094 0.00134 -0.00425 D17 3.12957 -0.00001 0.00161 -0.00159 0.00002 3.12959 D18 -3.13805 0.00004 0.00033 0.00045 0.00078 -3.13727 D19 -0.00290 -0.00004 0.00155 -0.00209 -0.00054 -0.00343 D20 -0.86369 0.00009 0.00204 0.00083 0.00287 -0.86082 D21 -3.01303 -0.00000 0.00165 0.00080 0.00245 -3.01058 D22 1.19218 -0.00001 0.00154 0.00116 0.00270 1.19487 D23 2.26796 0.00012 0.00211 0.00137 0.00348 2.27144 D24 0.11862 0.00003 0.00172 0.00134 0.00306 0.12168 D25 -1.95936 0.00002 0.00160 0.00170 0.00330 -1.95606 D26 -0.00775 0.00006 -0.00004 0.00205 0.00200 -0.00574 D27 -3.13709 0.00003 0.00011 0.00063 0.00074 -3.13635 D28 -0.00370 0.00001 0.00014 0.00002 0.00016 -0.00353 D29 -3.13753 -0.00001 -0.00002 -0.00038 -0.00040 -3.13794 D30 1.18918 -0.00016 -0.00159 0.00100 -0.00059 1.18859 D31 -1.32484 -0.00015 -0.00031 -0.00118 -0.00149 -1.32633 D32 -2.62667 -0.00020 -0.00026 -0.00145 -0.00172 -2.62839 D33 -2.98756 -0.00001 -0.00120 0.00119 -0.00001 -2.98757 D34 0.78161 0.00000 0.00008 -0.00099 -0.00091 0.78070 D35 -0.52022 -0.00005 0.00013 -0.00127 -0.00114 -0.52136 D36 -0.88414 0.00004 -0.00144 0.00148 0.00004 -0.88411 D37 2.88502 0.00005 -0.00016 -0.00070 -0.00086 2.88416 D38 1.58319 -0.00000 -0.00011 -0.00097 -0.00109 1.58211 D39 -0.04562 0.00006 0.00116 -0.00165 -0.00050 -0.04612 D40 -2.56259 -0.00003 0.00063 -0.00308 -0.00245 -2.56504 D41 2.45761 -0.00007 0.00048 -0.00030 0.00018 2.45779 D42 -0.05937 -0.00016 -0.00005 -0.00172 -0.00177 -0.06114 D43 0.07448 -0.00000 0.00055 -0.00136 -0.00081 0.07367 D44 2.66008 -0.00003 0.00105 -0.00111 -0.00006 2.66003 D45 -2.38581 0.00022 -0.00095 0.00134 0.00039 -2.38542 D46 0.19979 0.00019 -0.00044 0.00159 0.00115 0.20094 D47 -2.89507 -0.00012 -0.00041 -0.00007 -0.00048 -2.89555 D48 0.26002 -0.00010 -0.00090 0.00066 -0.00024 0.25977 D49 -0.30868 0.00009 0.00027 0.00155 0.00182 -0.30686 D50 2.84641 0.00011 -0.00023 0.00228 0.00206 2.84847 D51 2.26347 0.00003 0.00006 0.00033 0.00039 2.26386 D52 -0.86463 0.00005 -0.00043 0.00106 0.00063 -0.86400 D53 0.11112 -0.00006 -0.00058 -0.00071 -0.00129 0.10984 D54 3.09019 -0.00003 0.00055 0.00008 0.00063 3.09082 D55 -2.43606 -0.00008 -0.00102 -0.00181 -0.00283 -2.43889 D56 0.54300 -0.00004 0.00011 -0.00102 -0.00091 0.54209 D57 1.28551 0.00000 -0.00065 -0.00098 -0.00163 1.28388 D58 -2.01861 0.00004 0.00049 -0.00019 0.00029 -2.01832 D59 -0.18759 -0.00013 -0.00049 -0.00119 -0.00168 -0.18927 D60 -2.54710 -0.00005 -0.00062 0.00001 -0.00061 -2.54771 D61 2.33030 -0.00022 -0.00081 -0.00211 -0.00291 2.32739 D62 -0.02921 -0.00014 -0.00093 -0.00091 -0.00184 -0.03105 D63 3.13786 0.00002 -0.00082 0.00132 0.00050 3.13837 D64 -0.20310 -0.00001 -0.00025 -0.00025 -0.00051 -0.20361 D65 -0.01734 0.00000 -0.00032 0.00059 0.00027 -0.01707 D66 2.92489 -0.00003 0.00024 -0.00099 -0.00074 2.92414 D67 -2.81840 -0.00003 0.00043 -0.00275 -0.00232 -2.82072 D68 0.54261 -0.00002 -0.00140 -0.00069 -0.00209 0.54051 D69 0.51824 -0.00000 -0.00010 -0.00120 -0.00130 0.51694 D70 -2.40394 0.00001 -0.00193 0.00085 -0.00108 -2.40502 D71 -0.28530 0.00007 0.00049 0.00178 0.00227 -0.28303 D72 2.62007 0.00006 0.00246 -0.00037 0.00209 2.62216 D73 2.71592 0.00007 0.00081 0.00028 0.00108 2.71701 D74 -0.25569 -0.00005 -0.00045 -0.00065 -0.00110 -0.25679 D75 -0.15064 0.00000 0.00044 0.00028 0.00072 -0.14993 D76 2.97720 0.00004 0.00026 0.00188 0.00213 2.97934 D77 1.16510 0.00000 0.00025 0.00098 0.00123 1.16632 D78 -1.99025 0.00005 0.00007 0.00257 0.00265 -1.98760 D79 -2.76062 -0.00003 0.00020 -0.00023 -0.00002 -2.76065 D80 0.36722 0.00001 0.00002 0.00137 0.00139 0.36861 D81 0.01336 -0.00007 -0.00018 -0.00206 -0.00224 0.01112 D82 -3.13667 -0.00005 0.00000 -0.00163 -0.00163 -3.13830 D83 -3.12547 -0.00000 -0.00031 0.00018 -0.00013 -3.12560 D84 0.00768 0.00002 -0.00013 0.00061 0.00048 0.00817 D85 -3.01310 0.00002 0.00030 0.00079 0.00109 -3.01201 D86 0.12917 0.00002 0.00029 0.00071 0.00100 0.13017 D87 0.13729 -0.00000 0.00011 0.00034 0.00045 0.13774 D88 -3.00362 -0.00000 0.00010 0.00026 0.00036 -3.00326 D89 -3.13363 -0.00000 0.00015 -0.00023 -0.00008 -3.13371 D90 0.01761 0.00000 -0.00005 0.00017 0.00012 0.01773 D91 0.00728 -0.00000 0.00016 -0.00014 0.00002 0.00730 D92 -3.12466 0.00000 -0.00004 0.00025 0.00021 -3.12445 D93 3.13508 0.00000 -0.00010 0.00020 0.00010 3.13518 D94 -0.00523 0.00000 -0.00004 0.00012 0.00008 -0.00515 D95 -0.00584 0.00000 -0.00011 0.00011 0.00001 -0.00584 D96 3.13703 0.00000 -0.00005 0.00004 -0.00001 3.13701 D97 -0.00370 -0.00000 -0.00005 -0.00001 -0.00006 -0.00376 D98 -3.14070 0.00000 -0.00019 0.00027 0.00009 -3.14061 D99 3.12837 -0.00001 0.00015 -0.00040 -0.00026 3.12812 D100 -0.00863 -0.00000 0.00001 -0.00012 -0.00011 -0.00874 D101 -0.00140 0.00000 -0.00011 0.00020 0.00008 -0.00132 D102 -3.14006 0.00000 0.00003 -0.00002 0.00001 -3.14005 D103 3.13563 -0.00000 0.00002 -0.00008 -0.00006 3.13557 D104 -0.00302 -0.00000 0.00016 -0.00030 -0.00014 -0.00316 D105 0.00281 -0.00000 0.00016 -0.00022 -0.00006 0.00275 D106 -3.14002 -0.00000 0.00012 -0.00015 -0.00003 -3.14006 D107 3.14147 0.00000 0.00002 -0.00001 0.00002 3.14148 D108 -0.00137 0.00000 -0.00002 0.00007 0.00004 -0.00132 D109 0.00085 -0.00000 -0.00005 0.00007 0.00002 0.00087 D110 3.14115 0.00000 -0.00011 0.00014 0.00004 3.14119 D111 -3.13949 -0.00000 -0.00001 -0.00000 -0.00001 -3.13950 D112 0.00081 0.00000 -0.00006 0.00007 0.00001 0.00082 Item Value Threshold Converged? Maximum Force 0.000703 0.000002 NO RMS Force 0.000117 0.000001 NO Maximum Displacement 0.015010 0.000006 NO RMS Displacement 0.003031 0.000004 NO Predicted change in Energy=-6.343443D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.572482 5.338112 7.258459 2 9 0 -1.133044 7.964302 3.819065 3 9 0 3.866190 9.623801 3.817696 4 8 0 3.098754 5.643158 4.900532 5 1 0 3.280142 5.387453 3.974923 6 7 0 5.310178 7.390143 0.963541 7 7 0 4.430590 5.991805 2.494629 8 7 0 4.972740 7.070561 3.099630 9 7 0 2.033341 7.552872 8.472964 10 7 0 -0.321189 9.368675 15.486074 11 6 0 4.654471 6.231844 1.214870 12 6 0 5.488222 7.892375 2.171756 13 6 0 4.923314 7.196001 4.547677 14 6 0 3.515174 6.949822 5.053608 15 6 0 2.402001 8.022624 4.905503 16 6 0 1.042376 7.533560 4.559394 17 6 0 0.096150 8.392781 4.137949 18 6 0 0.330698 9.825341 4.266894 19 6 0 1.619496 10.191130 4.201242 20 6 0 2.649061 9.363550 4.340745 21 6 0 3.036232 7.604116 6.283399 22 6 0 2.253846 6.941323 7.347142 23 6 0 0.950143 5.549460 8.842170 24 6 0 1.294979 6.776628 9.338736 25 6 0 0.946984 7.317252 10.666344 26 6 0 0.333498 6.518540 11.640069 27 6 0 0.003604 7.042001 12.879978 28 6 0 0.290639 8.382238 13.163954 29 6 0 0.908413 9.188703 12.202565 30 6 0 1.232833 8.655290 10.964145 31 6 0 -0.048207 8.929499 14.450266 32 1 0 4.333047 5.546868 0.444056 33 1 0 5.966298 8.828105 2.422059 34 1 0 0.814719 6.479859 4.661425 35 1 0 -0.485625 10.458861 4.607533 36 1 0 3.657344 8.398663 6.684802 37 1 0 0.369154 4.768515 9.309954 38 1 0 0.117811 5.475398 11.435708 39 1 0 -0.470262 6.421054 13.631695 40 1 0 1.128940 10.225528 12.430239 41 1 0 1.711231 9.269522 10.210691 42 1 0 5.289399 8.184786 4.813691 43 1 0 5.568836 6.433880 4.993226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.103545 0.000000 3 F 5.955424 5.267474 0.000000 4 O 2.825310 4.946250 4.196071 0.000000 5 H 3.701371 5.112793 4.279581 0.977261 0.000000 6 N 7.603104 7.070982 3.901349 4.841720 4.147317 7 N 5.593762 6.049702 3.906462 2.771950 1.969782 8 N 5.644377 6.212644 2.873865 2.965224 2.542416 9 N 2.567600 5.643938 5.414758 4.188601 5.145476 10 N 9.355484 11.779239 12.399608 11.731547 12.701429 11 C 6.842688 6.578645 4.347581 4.043626 3.196822 12 C 6.908822 6.823486 2.887549 4.267875 3.794953 13 C 4.693417 6.148221 2.746742 2.421744 2.509762 14 C 3.351571 4.915200 2.966623 1.379931 1.913060 15 C 3.664848 3.698688 2.427126 2.479385 2.929376 16 C 3.519369 2.337964 3.590703 2.814016 3.155152 17 C 4.609571 1.340223 3.978841 4.142172 4.381368 18 C 5.534141 2.409680 3.569608 5.055125 5.336602 19 C 5.735902 3.561081 2.348746 4.833349 5.087659 20 C 5.086868 4.066247 1.350079 3.789051 4.042455 21 C 2.868463 4.856494 3.293577 2.400331 3.209696 22 C 1.744249 4.996482 4.717238 2.895687 3.852227 23 C 1.714676 5.950017 7.095697 4.490191 5.398632 24 C 2.544383 6.145944 6.723051 4.923008 5.885675 25 C 3.990228 7.185430 7.793967 6.377875 7.344580 26 C 4.703934 8.087587 9.127545 7.337185 8.289543 27 C 6.079975 9.178385 10.183822 8.672271 9.631887 28 C 6.766438 9.461949 10.083580 9.147251 10.116528 29 C 6.301763 8.714917 8.901898 8.407626 9.368495 30 C 4.985092 7.558240 7.677520 7.022962 7.982447 31 C 8.200413 10.729906 11.351481 10.578318 11.548021 32 H 7.355296 6.863878 5.312323 4.625249 3.687959 33 H 7.407863 7.286868 2.644123 4.950710 4.633024 34 H 2.936389 2.589772 4.461807 2.444189 2.782615 35 H 6.122523 2.695118 4.501052 6.010376 6.348259 36 H 3.747359 5.599012 3.124881 3.329932 4.068552 37 H 2.445623 6.528362 8.122067 5.259156 6.108968 38 H 4.425417 8.110026 9.449534 7.184893 8.103788 39 H 6.779654 9.955330 11.197187 9.464471 10.410913 40 H 7.129577 9.185969 9.057070 9.031875 9.976322 41 H 4.918425 7.116627 6.755720 6.578262 7.511108 42 H 5.281658 6.502743 2.255725 3.356537 3.544816 43 H 4.722587 6.973954 3.802166 2.595214 2.714787 6 7 8 9 10 6 N 0.000000 7 N 2.252389 0.000000 8 N 2.186063 1.350432 0.000000 9 N 8.194850 6.627535 6.143729 0.000000 10 N 15.701301 14.239392 13.664955 7.617392 0.000000 11 C 1.354539 1.321183 2.087358 7.829135 15.435808 12 C 1.320500 2.198864 1.342404 7.194212 14.601362 13 C 3.610178 2.430611 1.454310 4.887451 12.323711 14 C 4.488270 2.881693 2.440718 3.775115 11.375626 15 C 4.939290 3.748562 3.282728 3.617092 11.008001 16 C 5.582549 4.256789 4.218179 4.037129 11.163301 17 C 6.186132 5.220398 5.158246 4.821878 11.397653 18 C 6.452716 5.886088 5.522668 5.074853 11.247378 19 C 5.652377 5.333770 4.711235 5.037785 11.479988 20 C 4.730897 4.236821 3.492513 4.553339 11.534330 21 C 5.789430 4.347247 3.764456 2.408861 9.953651 22 C 7.091753 5.402470 5.044843 1.300034 8.874968 23 C 9.190800 7.252617 7.174385 2.307225 7.768150 24 C 9.308174 7.569003 7.248363 1.377423 6.864435 25 C 10.638945 8.981605 8.574539 2.458984 5.389471 26 C 11.811659 10.035072 9.734803 3.740303 4.831526 27 C 13.049230 11.338280 10.970339 4.878791 3.508652 28 C 13.229894 11.691358 11.177351 5.072499 2.596081 29 C 12.203524 10.810639 10.191600 4.225084 3.510803 30 C 10.873703 9.436763 8.851489 2.839388 4.834433 31 C 14.593616 13.100645 12.550000 6.477351 1.157711 32 H 2.149957 2.100555 3.127766 8.589299 16.202791 33 H 2.150698 3.226184 2.129606 7.328562 14.508384 34 H 5.891698 4.243550 4.480766 4.142973 11.260931 35 H 7.502469 6.970518 6.599098 5.452662 10.934268 36 H 6.040017 4.893713 4.043214 2.559349 9.707318 37 H 10.047351 8.027475 8.066012 3.350032 7.731915 38 H 11.844543 9.940303 9.777785 4.094265 5.635228 39 H 13.958322 12.175255 11.873185 5.844788 3.485601 40 H 12.530256 11.293434 10.573026 4.860150 3.489297 41 H 10.099221 8.813396 8.126503 2.463806 5.654222 42 H 3.931354 3.305264 2.068762 4.938776 12.115282 43 H 4.149662 2.781010 2.084802 5.085316 12.385688 11 12 13 14 15 11 C 0.000000 12 C 2.090009 0.000000 13 C 3.479868 2.539500 0.000000 14 C 4.068095 3.617512 1.516386 0.000000 15 C 4.679881 4.124936 2.677380 1.553059 0.000000 16 C 5.091909 5.059161 3.895608 2.588383 1.485784 17 C 5.830294 5.761143 4.990157 3.822341 2.458273 18 C 6.397115 5.892878 5.299470 4.362157 2.819203 19 C 5.814244 4.936611 4.472809 3.850480 2.410542 20 C 4.858019 3.863898 3.148541 2.661655 1.475829 21 C 5.494708 4.795931 2.596221 1.473048 1.573529 22 C 6.623528 6.176594 3.876586 2.617502 2.674465 23 C 8.506668 8.401061 6.077816 4.784726 4.870501 24 C 8.807961 8.378173 6.024528 4.829243 4.736197 25 C 10.210481 9.649437 7.298218 6.183317 5.983469 26 C 11.288834 10.867730 8.475104 7.327382 7.203843 27 C 12.584183 12.061103 9.677526 8.578560 8.384878 28 C 12.901466 12.168946 9.854393 8.844611 8.531657 29 C 11.979374 11.102804 8.870603 7.931921 7.539075 30 C 10.612684 9.797779 7.544550 6.561413 6.202770 31 C 14.302735 13.508866 11.215270 10.242752 9.895879 32 H 1.080120 3.133813 4.461811 4.887245 5.455531 33 H 3.149408 1.080184 2.875732 4.057217 4.418202 34 H 5.165650 5.480445 4.172091 2.768958 2.226918 35 H 7.469834 6.943105 6.317156 5.340293 3.789779 36 H 5.967372 4.896532 2.759779 2.186355 2.209795 37 H 9.275541 9.322941 7.022275 5.724686 5.841308 38 H 11.207989 10.977426 8.573115 7.378835 7.372208 39 H 13.434144 12.999943 10.592950 9.473483 9.325307 40 H 12.416255 11.387863 9.257974 8.416594 7.943244 41 H 9.940571 8.988140 6.832766 5.935547 5.493353 42 H 4.143505 2.665493 1.087418 2.174987 2.893405 43 H 3.892667 3.177168 1.093636 2.118341 3.544100 16 17 18 19 20 16 C 0.000000 17 C 1.345816 0.000000 18 C 2.417499 1.457350 0.000000 19 C 2.742994 2.357678 1.341309 0.000000 20 C 2.445017 2.738773 2.365061 1.328290 0.000000 21 C 2.636784 3.724114 4.039807 3.610423 2.649417 22 C 3.096764 4.130533 4.637240 4.567312 3.880954 23 C 4.720946 5.562686 6.292855 6.597829 6.139742 24 C 4.845499 5.576498 5.995672 6.177215 5.788404 25 C 6.111524 6.670878 6.900962 7.106968 6.862769 26 C 7.188097 7.736338 8.080759 8.395109 8.169213 27 C 8.399572 8.846256 9.057550 9.372758 9.236154 28 C 8.678929 9.028106 9.013425 9.239489 9.185540 29 C 7.821477 8.144403 7.982102 8.095164 8.054107 30 C 6.505028 6.925165 6.858283 6.945874 6.810048 31 C 10.048251 10.327283 10.229720 10.460184 10.472156 32 H 5.631294 6.300426 6.995585 6.561171 5.708507 33 H 5.521690 6.131267 6.013142 4.890605 3.869382 34 H 1.082831 2.109416 3.403260 3.825305 3.432684 35 H 3.300680 2.197194 1.088011 2.160622 3.331237 36 H 3.479054 4.378196 4.352960 3.678836 2.728048 37 H 5.537737 6.321351 7.141809 7.554274 7.141804 38 H 7.237026 7.859318 8.388040 8.765311 8.477231 39 H 9.264577 9.712865 9.996510 10.368896 10.232801 40 H 8.318917 8.554981 8.212037 8.243678 8.276091 41 H 5.949629 6.344711 6.127278 6.080399 5.945135 42 H 4.304180 5.241157 5.251583 4.227139 2.929940 43 H 4.678284 5.875294 6.282328 5.508307 4.187335 21 22 23 24 25 21 C 0.000000 22 C 1.477489 0.000000 23 C 3.888533 2.423227 0.000000 24 C 3.612726 2.216528 1.368002 0.000000 25 C 4.863893 3.586964 2.540218 1.475099 0.000000 26 C 6.097308 4.721832 3.024501 2.507426 1.400873 27 C 7.282010 5.973776 4.407665 3.778686 2.421964 28 C 7.448879 6.306006 5.209356 4.268369 2.793392 29 C 6.486529 5.516887 4.953593 3.764181 2.421527 30 C 5.125095 4.130722 3.772118 2.484993 1.400265 31 C 8.829956 7.727008 6.623602 5.706727 4.231762 32 H 6.325498 7.343036 9.053859 9.479319 10.913058 33 H 4.999338 6.449705 8.782320 8.594778 9.769566 34 H 2.971510 3.081739 4.285162 4.711259 6.064468 35 H 4.833381 5.232900 6.640467 6.254093 6.973612 36 H 1.085453 2.128929 4.483428 3.905782 4.936413 37 H 4.930921 3.482210 1.079929 2.211447 2.944442 38 H 6.292449 4.840243 2.724830 2.734266 2.161452 39 H 8.227551 6.869283 5.071172 4.655320 3.406621 40 H 6.949332 6.155428 5.896763 4.634639 3.406245 41 H 4.466859 3.730262 4.036207 2.673592 2.145473 42 H 2.752087 4.144775 6.480951 6.197930 7.339123 43 H 3.073773 4.097265 6.076915 6.104653 7.370626 26 27 28 29 30 26 C 0.000000 27 C 1.385719 0.000000 28 C 2.407786 1.399737 0.000000 29 C 2.788673 2.426086 1.398677 0.000000 30 C 2.414825 2.790004 2.408619 1.386889 0.000000 31 C 3.722315 2.455836 1.438370 2.456515 3.724150 32 H 11.928589 13.252610 13.644639 12.777074 11.399381 33 H 11.046911 12.170126 12.157311 11.016830 9.767435 34 H 6.995323 8.277593 8.728499 8.013452 6.680689 35 H 8.102695 8.963684 8.838965 7.825673 6.827334 36 H 6.255995 7.319191 7.301669 6.215021 4.925128 37 H 2.914326 4.248228 5.283793 5.309996 4.311532 38 H 1.084633 2.133825 3.386211 3.873210 3.402552 39 H 2.149909 1.084068 2.154992 3.406323 3.874038 40 H 3.872836 3.406389 2.153788 1.084193 2.150784 41 H 3.392517 3.873362 3.395161 2.149096 1.083438 42 H 8.598649 9.711363 9.734140 8.648488 7.382763 43 H 8.461469 9.671736 9.920497 9.015718 7.706326 31 32 33 34 35 31 C 0.000000 32 H 15.060262 0.000000 33 H 13.448506 4.164916 0.000000 34 H 10.127526 5.570934 6.088332 0.000000 35 H 9.970440 8.042501 7.004497 4.186437 0.000000 36 H 8.620633 6.894652 4.866896 3.982007 5.071850 37 H 6.626521 9.742814 9.759682 4.973536 7.431249 38 H 4.587585 11.772414 11.255724 6.883715 8.474846 39 H 2.672168 14.062354 13.148352 9.062030 9.886336 40 H 2.673177 13.259892 11.203415 8.630368 7.990995 41 H 4.602742 10.775863 8.886126 6.275373 6.134826 42 H 11.041205 5.192969 2.567481 4.790900 6.210059 43 H 11.278958 4.796760 3.535702 4.765903 7.280503 36 37 38 39 40 36 H 0.000000 37 H 5.557121 0.000000 38 H 6.606427 2.254259 0.000000 39 H 8.319098 4.702441 2.462206 0.000000 40 H 6.537607 6.331859 4.957339 4.298251 0.000000 41 H 4.120393 4.782423 4.293604 4.957414 2.485841 42 H 2.492068 7.489733 8.828205 10.679028 8.915484 43 H 3.221118 6.960192 8.493405 10.540115 9.455075 41 42 43 41 H 0.000000 42 H 6.565634 0.000000 43 H 7.081237 1.782130 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): 0.3249663 0.0636372 0.0616986 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 2864.0804984815 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000341 0.001527 -0.000892 Rot= 1.000000 -0.000038 0.000020 0.000021 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= 36247728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1747. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2408 1976. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3181. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2110 377. Error on total polarization charges = 0.00574 SCF Done: E(RM062X) = -1754.21430179 A.U. after 9 cycles NFock= 9 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 0.000115714 0.000020003 0.000040858 2 9 0.000145218 0.000064233 0.000029605 3 9 0.000189793 -0.000042005 -0.000072733 4 8 -0.000007038 0.000134495 0.000338203 5 1 0.000059308 -0.000107446 -0.000516530 6 7 -0.000129801 -0.000124364 0.000409227 7 7 -0.000107976 0.000019389 -0.000096331 8 7 -0.000018107 0.000131357 0.000333903 9 7 0.000012827 -0.000117686 -0.000080135 10 7 0.000029805 -0.000020599 -0.000111144 11 6 0.000027062 -0.000085102 -0.000193834 12 6 0.000106415 0.000077157 -0.000159894 13 6 0.000001804 -0.000027633 -0.000116266 14 6 -0.000044390 -0.000001183 0.000077345 15 6 -0.000080411 0.000147133 -0.000172367 16 6 0.000164328 -0.000082763 0.000024238 17 6 -0.000265243 0.000076776 -0.000031467 18 6 0.000159188 -0.000338444 0.000002634 19 6 0.000032779 0.000291503 -0.000021741 20 6 -0.000216962 -0.000181220 0.000083135 21 6 0.000054649 -0.000048689 0.000051777 22 6 -0.000060530 0.000037784 0.000050675 23 6 -0.000030244 0.000080122 -0.000051362 24 6 0.000005554 0.000009101 0.000052734 25 6 0.000002184 -0.000077644 -0.000006714 26 6 0.000018753 0.000137259 0.000054672 27 6 0.000069232 0.000012617 -0.000166355 28 6 -0.000014067 0.000085247 0.000090771 29 6 -0.000016673 -0.000184963 -0.000100525 30 6 -0.000015885 0.000025314 0.000033191 31 6 -0.000052601 0.000004914 0.000172818 32 1 -0.000012913 -0.000038544 -0.000059962 33 1 -0.000011593 0.000099415 -0.000005974 34 1 -0.000047240 -0.000031869 0.000028239 35 1 -0.000063403 0.000038745 -0.000011114 36 1 0.000010315 0.000057211 0.000031908 37 1 -0.000043779 -0.000020616 0.000046813 38 1 -0.000000846 -0.000065223 -0.000035914 39 1 -0.000017621 -0.000002453 0.000054636 40 1 -0.000003366 0.000046376 0.000035973 41 1 0.000019351 -0.000003034 -0.000049588 42 1 -0.000009790 0.000060070 0.000001906 43 1 0.000046202 -0.000054740 0.000014690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000516530 RMS 0.000115442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000528278 RMS 0.000074617 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= -4.82D-06 DEPred=-6.34D-06 R= 7.60D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-02 DXNew= 5.0454D-01 4.5359D-02 Trust test= 7.60D-01 RLast= 1.51D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00647 0.01015 0.01047 0.01099 0.01182 Eigenvalues --- 0.01437 0.01542 0.01573 0.01578 0.01638 Eigenvalues --- 0.01770 0.01786 0.01817 0.01856 0.01955 Eigenvalues --- 0.02076 0.02091 0.02100 0.02119 0.02147 Eigenvalues --- 0.02152 0.02182 0.02182 0.02206 0.02211 Eigenvalues --- 0.02213 0.02334 0.02369 0.02383 0.02479 Eigenvalues --- 0.02499 0.02551 0.02578 0.02608 0.02699 Eigenvalues --- 0.02971 0.03420 0.04596 0.05222 0.05742 Eigenvalues --- 0.06952 0.09198 0.09304 0.11288 0.12501 Eigenvalues --- 0.13321 0.15684 0.15969 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16010 0.16022 Eigenvalues --- 0.16115 0.17740 0.18183 0.20337 0.20760 Eigenvalues --- 0.22002 0.22582 0.22979 0.23160 0.23323 Eigenvalues --- 0.23677 0.24026 0.24180 0.24487 0.24617 Eigenvalues --- 0.24925 0.24984 0.25000 0.25000 0.25007 Eigenvalues --- 0.29204 0.29780 0.30357 0.30821 0.31578 Eigenvalues --- 0.33247 0.33393 0.34125 0.34323 0.34866 Eigenvalues --- 0.34975 0.35020 0.35184 0.35262 0.35265 Eigenvalues --- 0.35372 0.35436 0.35482 0.35528 0.35640 Eigenvalues --- 0.35910 0.35939 0.36071 0.39667 0.41428 Eigenvalues --- 0.41843 0.42241 0.42495 0.45716 0.45835 Eigenvalues --- 0.46676 0.47627 0.47817 0.48372 0.48624 Eigenvalues --- 0.49631 0.51303 0.51534 0.52901 0.54569 Eigenvalues --- 0.55042 0.56131 0.57487 0.58731 0.61129 Eigenvalues --- 0.62446 0.64779 1.29546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-5.55439583D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20000 0.27238 -0.21513 -0.22064 -0.03661 Iteration 1 RMS(Cart)= 0.00368696 RMS(Int)= 0.00000278 Iteration 2 RMS(Cart)= 0.00000597 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29615 -0.00004 -0.00012 -0.00009 -0.00021 3.29594 R2 3.24027 0.00004 -0.00006 0.00016 0.00010 3.24036 R3 2.53265 -0.00016 0.00054 -0.00051 0.00003 2.53269 R4 2.55128 0.00019 -0.00031 0.00044 0.00012 2.55140 R5 1.84675 0.00053 -0.00075 0.00144 0.00069 1.84744 R6 2.60769 -0.00002 -0.00038 0.00011 -0.00027 2.60742 R7 2.55971 -0.00008 0.00008 -0.00027 -0.00019 2.55952 R8 2.49538 -0.00011 0.00027 -0.00036 -0.00009 2.49529 R9 2.55195 0.00021 -0.00059 0.00058 -0.00001 2.55194 R10 2.49667 -0.00001 0.00012 -0.00004 0.00008 2.49675 R11 2.53678 0.00003 -0.00020 0.00021 0.00002 2.53679 R12 2.74825 -0.00024 0.00032 -0.00067 -0.00035 2.74789 R13 2.45671 -0.00011 0.00021 -0.00025 -0.00004 2.45666 R14 2.60295 -0.00002 -0.00017 -0.00009 -0.00026 2.60269 R15 2.18776 -0.00011 0.00004 -0.00011 -0.00007 2.18769 R16 2.04113 0.00007 -0.00011 0.00026 0.00015 2.04128 R17 2.04125 0.00008 -0.00008 0.00024 0.00016 2.04141 R18 2.86555 -0.00014 -0.00007 -0.00023 -0.00030 2.86525 R19 2.05492 0.00005 -0.00006 0.00012 0.00007 2.05499 R20 2.06667 0.00007 -0.00006 0.00028 0.00022 2.06690 R21 2.93486 -0.00014 0.00091 -0.00042 0.00049 2.93535 R22 2.78366 0.00005 -0.00027 0.00016 -0.00011 2.78355 R23 2.80773 -0.00006 -0.00033 0.00004 -0.00029 2.80743 R24 2.78891 -0.00011 -0.00075 0.00033 -0.00042 2.78850 R25 2.97354 0.00011 0.00062 0.00028 0.00090 2.97444 R26 2.54322 0.00005 -0.00003 0.00008 0.00005 2.54327 R27 2.04625 0.00004 -0.00010 0.00017 0.00007 2.04633 R28 2.75399 -0.00009 -0.00044 -0.00009 -0.00053 2.75346 R29 2.53471 0.00004 0.00059 -0.00025 0.00034 2.53505 R30 2.05604 0.00007 -0.00008 0.00022 0.00014 2.05618 R31 2.51010 0.00003 0.00062 -0.00026 0.00036 2.51047 R32 2.79205 0.00002 -0.00006 0.00006 -0.00001 2.79204 R33 2.05121 0.00006 -0.00008 0.00023 0.00015 2.05136 R34 2.58515 -0.00004 0.00007 -0.00009 -0.00003 2.58512 R35 2.04077 0.00006 -0.00009 0.00021 0.00011 2.04088 R36 2.78753 -0.00004 0.00012 -0.00017 -0.00005 2.78749 R37 2.64727 -0.00006 0.00006 -0.00020 -0.00014 2.64713 R38 2.64612 -0.00003 -0.00015 -0.00007 -0.00022 2.64590 R39 2.61863 -0.00003 0.00014 -0.00006 0.00007 2.61870 R40 2.04966 0.00007 -0.00011 0.00026 0.00015 2.04981 R41 2.64512 -0.00001 -0.00006 -0.00003 -0.00009 2.64503 R42 2.04859 0.00005 -0.00009 0.00018 0.00009 2.04868 R43 2.64312 -0.00000 -0.00006 0.00001 -0.00006 2.64306 R44 2.71813 0.00006 0.00007 0.00018 0.00025 2.71837 R45 2.62084 -0.00001 0.00017 -0.00001 0.00016 2.62100 R46 2.04883 0.00005 -0.00011 0.00020 0.00009 2.04891 R47 2.04740 0.00004 -0.00003 0.00016 0.00013 2.04754 A1 1.55232 0.00001 -0.00011 -0.00004 -0.00015 1.55217 A2 1.87216 -0.00003 0.00015 -0.00015 -0.00001 1.87215 A3 1.79336 0.00029 -0.00086 0.00118 0.00033 1.79369 A4 1.79343 0.00007 -0.00043 0.00052 0.00008 1.79351 A5 1.91085 -0.00003 0.00025 -0.00022 0.00003 1.91088 A6 2.09594 -0.00004 0.00058 -0.00045 0.00013 2.09607 A7 2.27637 0.00007 -0.00084 0.00066 -0.00017 2.27620 A8 1.94995 0.00007 -0.00018 0.00025 0.00008 1.95003 A9 2.00107 -0.00019 0.00069 -0.00093 -0.00024 2.00084 A10 2.15788 0.00008 -0.00033 0.00034 0.00001 2.15789 A11 2.12424 0.00011 -0.00036 0.00059 0.00023 2.12446 A12 1.92603 -0.00014 0.00035 -0.00055 -0.00020 1.92583 A13 2.21575 0.00005 -0.00012 0.00004 -0.00008 2.21568 A14 2.14137 0.00009 -0.00022 0.00049 0.00027 2.14164 A15 1.92811 -0.00030 0.00047 -0.00130 -0.00083 1.92728 A16 1.88658 0.00008 -0.00050 0.00054 0.00004 1.88662 A17 1.90231 0.00009 0.00038 -0.00027 0.00010 1.90242 A18 1.95911 0.00007 -0.00050 0.00046 -0.00004 1.95907 A19 1.87450 0.00009 0.00028 0.00019 0.00046 1.87497 A20 1.91270 -0.00003 -0.00010 0.00037 0.00027 1.91297 A21 1.97898 -0.00002 0.00071 -0.00092 -0.00021 1.97877 A22 2.01221 0.00005 0.00028 -0.00054 -0.00026 2.01195 A23 1.99884 0.00009 -0.00032 0.00134 0.00102 1.99986 A24 2.11956 -0.00010 -0.00104 0.00049 -0.00055 2.11901 A25 2.10408 -0.00005 -0.00011 0.00013 0.00002 2.10410 A26 2.03839 0.00002 0.00010 -0.00032 -0.00022 2.03817 A27 2.14615 -0.00012 -0.00015 -0.00007 -0.00023 2.14592 A28 1.94241 0.00008 0.00020 0.00018 0.00037 1.94278 A29 2.07748 0.00000 0.00005 -0.00023 -0.00018 2.07730 A30 2.10514 -0.00006 -0.00009 0.00027 0.00018 2.10532 A31 2.10155 -0.00008 -0.00037 -0.00007 -0.00045 2.10111 A32 2.08374 0.00007 0.00020 0.00022 0.00042 2.08416 A33 2.09781 0.00001 0.00018 -0.00016 0.00002 2.09783 A34 2.11208 0.00003 -0.00048 0.00031 -0.00017 2.11191 A35 2.07479 -0.00001 -0.00012 -0.00000 -0.00012 2.07467 A36 2.07912 -0.00002 0.00056 -0.00030 0.00026 2.07938 A37 2.00246 0.00016 0.00063 0.00047 0.00110 2.00356 A38 2.07067 -0.00008 -0.00012 -0.00024 -0.00036 2.07031 A39 2.18640 -0.00007 -0.00037 -0.00012 -0.00049 2.18590 A40 2.17695 -0.00022 -0.00139 -0.00017 -0.00155 2.17540 A41 2.06499 -0.00015 -0.00030 0.00005 -0.00025 2.06474 A42 2.13884 0.00005 -0.00050 -0.00008 -0.00058 2.13826 A43 2.06749 0.00009 0.00097 -0.00008 0.00089 2.06838 A44 2.18217 0.00010 0.00014 0.00018 0.00032 2.18249 A45 2.03512 -0.00003 -0.00014 0.00033 0.00019 2.03532 A46 2.13688 0.00009 -0.00041 0.00019 -0.00022 2.13666 A47 1.93883 -0.00003 -0.00046 -0.00001 -0.00047 1.93836 A48 1.94457 -0.00005 0.00033 -0.00036 -0.00003 1.94454 A49 1.99341 -0.00003 0.00016 -0.00007 0.00009 1.99350 A50 2.19269 0.00007 0.00004 0.00022 0.00026 2.19295 A51 2.09703 -0.00004 -0.00020 -0.00015 -0.00035 2.09668 A52 1.93301 -0.00002 0.00008 0.00003 0.00011 1.93312 A53 2.10158 0.00004 -0.00042 0.00031 -0.00010 2.10148 A54 2.24859 -0.00002 0.00034 -0.00035 -0.00001 2.24858 A55 1.99599 -0.00003 0.00004 -0.00017 -0.00014 1.99586 A56 2.07787 -0.00001 0.00001 -0.00007 -0.00006 2.07781 A57 2.20930 0.00004 -0.00005 0.00025 0.00020 2.20950 A58 2.11757 0.00005 -0.00010 0.00030 0.00019 2.11777 A59 2.08686 -0.00003 0.00003 -0.00013 -0.00010 2.08676 A60 2.07875 -0.00002 0.00007 -0.00017 -0.00009 2.07865 A61 2.10694 0.00002 -0.00005 0.00012 0.00007 2.10701 A62 2.09956 -0.00004 0.00011 -0.00029 -0.00018 2.09938 A63 2.07665 0.00002 -0.00006 0.00017 0.00011 2.07675 A64 2.08795 0.00005 -0.00014 0.00029 0.00015 2.08810 A65 2.10383 0.00001 -0.00005 0.00017 0.00012 2.10395 A66 2.09140 -0.00006 0.00019 -0.00046 -0.00027 2.09113 A67 2.09810 -0.00010 0.00028 -0.00060 -0.00032 2.09778 A68 2.09142 0.00003 -0.00011 0.00023 0.00012 2.09154 A69 2.09366 0.00007 -0.00017 0.00037 0.00020 2.09386 A70 2.08901 0.00007 -0.00022 0.00044 0.00022 2.08923 A71 2.09082 -0.00006 0.00025 -0.00050 -0.00025 2.09057 A72 2.10336 -0.00000 -0.00003 0.00006 0.00003 2.10339 A73 2.10560 -0.00002 0.00006 -0.00009 -0.00002 2.10558 A74 2.07599 -0.00003 0.00013 -0.00029 -0.00016 2.07582 A75 2.10160 0.00004 -0.00019 0.00038 0.00019 2.10178 A76 3.14040 0.00006 0.00073 0.00081 0.00154 3.14194 A77 3.14190 -0.00001 0.00007 -0.00045 -0.00038 3.14152 D1 0.01015 0.00005 0.00033 0.00016 0.00049 0.01064 D2 3.14006 0.00004 -0.00003 0.00065 0.00063 3.14068 D3 -0.01153 -0.00005 -0.00032 -0.00019 -0.00051 -0.01204 D4 3.12566 -0.00002 -0.00024 -0.00012 -0.00036 3.12530 D5 -0.87219 0.00002 -0.00118 -0.00003 -0.00121 -0.87340 D6 1.68297 -0.00011 -0.00162 -0.00132 -0.00294 1.68004 D7 2.90266 0.00001 -0.00152 -0.00083 -0.00235 2.90031 D8 -0.00805 0.00003 -0.00012 0.00071 0.00059 -0.00746 D9 3.13397 -0.00000 -0.00021 0.00023 0.00001 3.13398 D10 0.00710 -0.00000 0.00041 -0.00067 -0.00026 0.00684 D11 -3.12633 0.00003 -0.00054 0.00144 0.00089 -3.12544 D12 -0.00075 0.00003 0.00047 -0.00001 0.00045 -0.00030 D13 3.13330 0.00001 0.00006 -0.00026 -0.00020 3.13310 D14 0.00557 -0.00004 -0.00021 -0.00044 -0.00066 0.00491 D15 -3.13644 -0.00001 -0.00012 0.00003 -0.00009 -3.13653 D16 -0.00425 -0.00002 -0.00058 0.00046 -0.00012 -0.00437 D17 3.12959 -0.00005 0.00033 -0.00154 -0.00122 3.12837 D18 -3.13727 0.00000 -0.00013 0.00075 0.00062 -3.13665 D19 -0.00343 -0.00002 0.00077 -0.00125 -0.00048 -0.00391 D20 -0.86082 0.00000 0.00147 0.00062 0.00210 -0.85872 D21 -3.01058 0.00006 0.00212 0.00052 0.00264 -3.00794 D22 1.19487 -0.00001 0.00231 -0.00008 0.00224 1.19711 D23 2.27144 -0.00002 0.00098 0.00031 0.00129 2.27273 D24 0.12168 0.00003 0.00163 0.00021 0.00183 0.12351 D25 -1.95606 -0.00004 0.00182 -0.00039 0.00143 -1.95462 D26 -0.00574 -0.00004 -0.00024 -0.00008 -0.00032 -0.00606 D27 -3.13635 -0.00003 0.00010 -0.00055 -0.00045 -3.13680 D28 -0.00353 -0.00000 -0.00002 -0.00007 -0.00009 -0.00363 D29 -3.13794 0.00000 0.00029 -0.00016 0.00012 -3.13781 D30 1.18859 -0.00002 0.00189 -0.00146 0.00043 1.18901 D31 -1.32633 0.00006 0.00181 0.00034 0.00215 -1.32418 D32 -2.62839 0.00005 0.00219 -0.00016 0.00203 -2.62635 D33 -2.98757 -0.00008 0.00125 -0.00137 -0.00013 -2.98770 D34 0.78070 0.00000 0.00117 0.00043 0.00159 0.78229 D35 -0.52136 -0.00001 0.00155 -0.00008 0.00148 -0.51988 D36 -0.88411 -0.00002 0.00100 -0.00051 0.00049 -0.88362 D37 2.88416 0.00007 0.00092 0.00129 0.00221 2.88637 D38 1.58211 0.00005 0.00131 0.00078 0.00209 1.58420 D39 -0.04612 0.00011 -0.00035 0.00195 0.00160 -0.04452 D40 -2.56504 0.00011 -0.00067 0.00229 0.00161 -2.56343 D41 2.45779 0.00001 -0.00014 0.00000 -0.00014 2.45764 D42 -0.06114 0.00000 -0.00046 0.00034 -0.00013 -0.06127 D43 0.07367 -0.00000 -0.00090 0.00116 0.00025 0.07392 D44 2.66003 0.00002 -0.00011 0.00138 0.00127 2.66130 D45 -2.38542 -0.00004 -0.00158 0.00066 -0.00092 -2.38634 D46 0.20094 -0.00001 -0.00080 0.00089 0.00009 0.20103 D47 -2.89555 0.00006 0.00045 0.00052 0.00096 -2.89459 D48 0.25977 0.00007 0.00020 0.00119 0.00139 0.26116 D49 -0.30686 -0.00000 0.00061 0.00016 0.00077 -0.30609 D50 2.84847 0.00000 0.00036 0.00083 0.00119 2.84966 D51 2.26386 0.00002 0.00084 0.00060 0.00145 2.26530 D52 -0.86400 0.00002 0.00060 0.00127 0.00187 -0.86213 D53 0.10984 0.00002 -0.00086 0.00002 -0.00084 0.10900 D54 3.09082 0.00001 0.00021 -0.00071 -0.00051 3.09032 D55 -2.43889 0.00003 -0.00114 0.00049 -0.00065 -2.43954 D56 0.54209 0.00003 -0.00007 -0.00025 -0.00032 0.54177 D57 1.28388 -0.00002 -0.00143 0.00022 -0.00121 1.28267 D58 -2.01832 -0.00002 -0.00036 -0.00052 -0.00088 -2.01920 D59 -0.18927 -0.00001 -0.00047 -0.00030 -0.00077 -0.19004 D60 -2.54771 -0.00001 0.00005 0.00009 0.00013 -2.54758 D61 2.32739 0.00006 -0.00012 0.00014 0.00002 2.32741 D62 -0.03105 0.00007 0.00040 0.00052 0.00092 -0.03013 D63 3.13837 0.00001 0.00029 -0.00004 0.00025 3.13861 D64 -0.20361 0.00003 0.00009 -0.00005 0.00004 -0.20356 D65 -0.01707 0.00000 0.00054 -0.00072 -0.00018 -0.01725 D66 2.92414 0.00002 0.00034 -0.00072 -0.00038 2.92377 D67 -2.82072 0.00004 -0.00123 0.00028 -0.00095 -2.82167 D68 0.54051 -0.00001 -0.00182 -0.00019 -0.00201 0.53850 D69 0.51694 0.00001 -0.00100 0.00025 -0.00075 0.51619 D70 -2.40502 -0.00003 -0.00158 -0.00022 -0.00181 -2.40682 D71 -0.28303 -0.00002 0.00154 -0.00040 0.00114 -0.28189 D72 2.62216 0.00003 0.00222 0.00010 0.00232 2.62448 D73 2.71701 -0.00002 0.00022 -0.00037 -0.00015 2.71686 D74 -0.25679 0.00000 -0.00092 0.00039 -0.00053 -0.25732 D75 -0.14993 0.00003 0.00160 0.00042 0.00202 -0.14790 D76 2.97934 0.00002 0.00122 0.00095 0.00217 2.98151 D77 1.16632 0.00001 0.00180 0.00028 0.00208 1.16840 D78 -1.98760 0.00000 0.00143 0.00080 0.00222 -1.98537 D79 -2.76065 0.00001 0.00097 0.00003 0.00100 -2.75965 D80 0.36861 0.00000 0.00060 0.00055 0.00115 0.36976 D81 0.01112 0.00004 0.00027 0.00019 0.00046 0.01158 D82 -3.13830 0.00003 -0.00006 0.00029 0.00022 -3.13808 D83 -3.12560 0.00001 0.00018 0.00011 0.00029 -3.12531 D84 0.00817 -0.00000 -0.00015 0.00021 0.00006 0.00822 D85 -3.01201 0.00000 0.00036 0.00033 0.00069 -3.01132 D86 0.13017 0.00000 0.00033 0.00039 0.00073 0.13090 D87 0.13774 0.00001 0.00071 0.00022 0.00094 0.13868 D88 -3.00326 0.00001 0.00068 0.00029 0.00097 -3.00229 D89 -3.13371 0.00000 0.00004 -0.00004 -0.00000 -3.13371 D90 0.01773 0.00000 0.00008 0.00005 0.00014 0.01787 D91 0.00730 -0.00000 0.00007 -0.00011 -0.00004 0.00726 D92 -3.12445 -0.00000 0.00011 -0.00001 0.00010 -3.12435 D93 3.13518 -0.00000 -0.00003 0.00002 -0.00001 3.13517 D94 -0.00515 -0.00000 -0.00000 -0.00003 -0.00003 -0.00518 D95 -0.00584 0.00000 -0.00006 0.00008 0.00002 -0.00581 D96 3.13701 0.00000 -0.00003 0.00004 0.00001 3.13702 D97 -0.00376 0.00000 -0.00005 0.00006 0.00001 -0.00375 D98 -3.14061 0.00000 -0.00002 0.00011 0.00009 -3.14053 D99 3.12812 -0.00000 -0.00009 -0.00004 -0.00013 3.12799 D100 -0.00874 0.00000 -0.00006 0.00001 -0.00005 -0.00879 D101 -0.00132 -0.00000 0.00002 0.00002 0.00004 -0.00127 D102 -3.14005 -0.00000 0.00001 -0.00002 -0.00001 -3.14006 D103 3.13557 -0.00000 -0.00001 -0.00002 -0.00004 3.13554 D104 -0.00316 -0.00000 -0.00002 -0.00006 -0.00008 -0.00325 D105 0.00275 -0.00000 -0.00000 -0.00005 -0.00006 0.00269 D106 -3.14006 -0.00000 0.00003 -0.00007 -0.00004 -3.14009 D107 3.14148 -0.00000 0.00001 -0.00002 -0.00001 3.14147 D108 -0.00132 -0.00000 0.00004 -0.00003 0.00001 -0.00131 D109 0.00087 0.00000 0.00002 0.00000 0.00002 0.00090 D110 3.14119 0.00000 -0.00001 0.00004 0.00004 3.14123 D111 -3.13950 0.00000 -0.00001 0.00001 0.00000 -3.13950 D112 0.00082 0.00000 -0.00004 0.00006 0.00002 0.00084 Item Value Threshold Converged? Maximum Force 0.000528 0.000002 NO RMS Force 0.000075 0.000001 NO Maximum Displacement 0.018976 0.000006 NO RMS Displacement 0.003687 0.000004 NO Predicted change in Energy=-2.692604D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.575895 5.334501 7.260537 2 9 0 -1.130928 7.963809 3.820960 3 9 0 3.868972 9.621310 3.820312 4 8 0 3.100154 5.641222 4.898886 5 1 0 3.279688 5.387700 3.971932 6 7 0 5.304989 7.396108 0.963603 7 7 0 4.425221 5.995950 2.492600 8 7 0 4.971235 7.071761 3.099360 9 7 0 2.034774 7.550455 8.473525 10 7 0 -0.324863 9.374754 15.482494 11 6 0 4.647449 6.238545 1.212991 12 6 0 5.486752 7.894874 2.172645 13 6 0 4.924547 7.193954 4.547588 14 6 0 3.516941 6.947339 5.054312 15 6 0 2.403851 8.020714 4.907007 16 6 0 1.044205 7.531936 4.561237 17 6 0 0.098606 8.391694 4.139397 18 6 0 0.333845 9.823927 4.267534 19 6 0 1.622685 10.190380 4.202767 20 6 0 2.651393 9.361498 4.342701 21 6 0 3.038752 7.600870 6.284732 22 6 0 2.256230 6.938074 7.348370 23 6 0 0.951879 5.547278 8.843452 24 6 0 1.296090 6.774860 9.339385 25 6 0 0.946986 7.316676 10.666188 26 6 0 0.333807 6.518770 11.640662 27 6 0 0.002911 7.043515 12.879805 28 6 0 0.288553 8.384289 13.162402 29 6 0 0.905978 9.189896 12.200115 30 6 0 1.231460 8.655233 10.962419 31 6 0 -0.051382 8.932882 14.448005 32 1 0 4.323005 5.556357 0.440863 33 1 0 5.966712 8.829414 2.424152 34 1 0 0.815676 6.478462 4.664079 35 1 0 -0.482946 10.458011 4.606233 36 1 0 3.659881 8.395438 6.686281 37 1 0 0.370519 4.766582 9.311330 38 1 0 0.119266 5.475086 11.437444 39 1 0 -0.470688 6.423151 13.632237 40 1 0 1.125443 10.227243 12.426651 41 1 0 1.709674 9.268860 10.208252 42 1 0 5.291214 8.182140 4.815169 43 1 0 5.570569 6.430484 4.990383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.105962 0.000000 3 F 5.955676 5.267477 0.000000 4 O 2.827515 4.945543 4.194699 0.000000 5 H 3.704141 5.110056 4.277113 0.977624 0.000000 6 N 7.603140 7.064546 3.895440 4.840183 4.145551 7 N 5.593692 6.042168 3.900700 2.769809 1.967393 8 N 5.644626 6.209094 2.869660 2.964065 2.541412 9 N 2.567560 5.642597 5.413420 4.190257 5.147005 10 N 9.356127 11.774205 12.395787 11.733830 12.703638 11 C 6.842847 6.570212 4.341342 4.041873 3.194756 12 C 6.909193 6.820219 2.883157 4.266988 3.794006 13 C 4.693733 6.147312 2.745035 2.421322 2.509879 14 C 3.352064 4.914983 2.965940 1.379787 1.913194 15 C 3.666109 3.698297 2.426807 2.479292 2.928177 16 C 3.521027 2.337890 3.590789 2.813491 3.153159 17 C 4.611976 1.340240 3.978622 4.141402 4.378506 18 C 5.536760 2.409363 3.569060 5.054315 5.333431 19 C 5.738616 3.561711 2.348599 4.833460 5.085733 20 C 5.087944 4.065919 1.350145 3.788296 4.040210 21 C 2.868550 4.856762 3.293145 2.400950 3.210174 22 C 1.744138 4.996759 4.716766 2.897241 3.853759 23 C 1.714727 5.950054 7.095005 4.492606 5.401468 24 C 2.544511 6.144676 6.721768 4.925223 5.887990 25 C 3.990364 7.182873 7.792005 6.380051 7.346802 26 C 4.704336 8.085872 9.125843 7.339912 8.292584 27 C 6.080393 9.175795 10.181643 8.674930 9.634790 28 C 6.766866 9.458027 10.080886 9.149602 10.118852 29 C 6.301769 8.709909 8.898682 8.409248 9.369855 30 C 4.984961 7.553766 7.674598 7.024437 7.983665 31 C 8.200980 10.725606 11.348611 10.580779 11.550431 32 H 7.355527 6.853194 5.305720 4.623476 3.685839 33 H 7.408394 7.285385 2.641377 4.950357 4.632615 34 H 2.937375 2.589667 4.462293 2.444370 2.782119 35 H 6.126542 2.693990 4.500770 6.010466 6.345692 36 H 3.747280 5.598948 3.124141 3.330733 4.069241 37 H 2.445653 6.528459 8.121505 5.261708 6.112138 38 H 4.425843 8.109721 9.448395 7.187910 8.107390 39 H 6.780282 9.953427 11.195300 9.467510 10.414363 40 H 7.129557 9.179994 9.053352 9.033180 9.977185 41 H 4.917937 7.111237 6.752227 6.578949 7.511327 42 H 5.281332 6.502309 2.254711 3.356191 3.544880 43 H 4.723579 6.973429 3.800772 2.595045 2.715286 6 7 8 9 10 6 N 0.000000 7 N 2.252170 0.000000 8 N 2.185876 1.350429 0.000000 9 N 8.192501 6.625873 6.142768 0.000000 10 N 15.697404 14.237870 13.663617 7.617191 0.000000 11 C 1.354439 1.321226 2.087457 7.827039 15.433030 12 C 1.320450 2.198893 1.342413 7.192765 14.598527 13 C 3.609785 2.430538 1.454123 4.887829 12.324138 14 C 4.486916 2.879667 2.439731 3.775128 11.375359 15 C 4.935299 3.743656 3.280177 3.616271 11.005464 16 C 5.578145 4.250856 4.215496 4.035786 11.159936 17 C 6.179263 5.212593 5.154262 4.820902 11.393489 18 C 6.443799 5.877342 5.517648 5.074663 11.243264 19 C 5.644422 5.326548 4.707024 5.037698 11.475646 20 C 4.724684 4.230396 3.488619 4.552341 11.530537 21 C 5.787242 4.344919 3.763115 2.408596 9.952859 22 C 7.090132 5.400983 5.044126 1.300011 8.874877 23 C 9.190199 7.252498 7.174528 2.306995 7.768947 24 C 9.306501 7.568132 7.247948 1.377285 6.864745 25 C 10.636665 8.980532 8.573881 2.458801 5.389814 26 C 11.810248 10.034941 9.734751 3.740109 4.832201 27 C 13.047307 11.337911 10.970056 4.878601 3.509431 28 C 13.226936 11.690203 11.176540 5.072487 2.596176 29 C 12.199515 10.808432 10.190022 4.224857 3.510436 30 C 10.869929 9.434496 8.849914 2.839091 4.834350 31 C 14.590459 13.099513 12.549191 6.477465 1.157675 32 H 2.149938 2.100789 3.127980 8.586973 16.199800 33 H 2.150686 3.226360 2.129841 7.327400 14.505227 34 H 5.889782 4.239924 4.479846 4.140924 11.257329 35 H 7.492943 6.961862 6.594349 5.454241 10.931217 36 H 6.037722 4.891855 4.042000 2.559143 9.706215 37 H 10.047286 8.027891 8.066537 3.349868 7.733180 38 H 11.844130 9.940965 9.778273 4.094037 5.636230 39 H 13.957055 12.175546 11.873361 5.844695 3.486643 40 H 12.525391 11.290604 10.570976 4.859967 3.488309 41 H 10.094406 8.810075 8.124123 2.463307 5.654041 42 H 3.930979 3.305101 2.068653 4.938319 12.114226 43 H 4.149449 2.782007 2.084803 5.088071 12.389885 11 12 13 14 15 11 C 0.000000 12 C 2.090166 0.000000 13 C 3.479817 2.539235 0.000000 14 C 4.066471 3.616902 1.516227 0.000000 15 C 4.674999 4.122723 2.677055 1.553320 0.000000 16 C 5.085959 5.057006 3.895057 2.588300 1.485631 17 C 5.821673 5.757348 4.989079 3.822074 2.457846 18 C 6.386891 5.887466 5.298088 4.361867 2.818764 19 C 5.805597 4.931709 4.472109 3.851058 2.411146 20 C 4.850996 3.859973 3.147611 2.661528 1.475609 21 C 5.492394 4.794621 2.596049 1.472990 1.574006 22 C 6.621944 6.175747 3.876825 2.617667 2.674725 23 C 8.506410 8.400948 6.078493 4.785112 4.870493 24 C 8.806675 8.377245 6.025169 4.829470 4.735532 25 C 10.208757 9.648007 7.298857 6.183383 5.982164 26 C 11.288151 10.866915 8.475994 7.327757 7.202987 27 C 12.583094 12.059875 9.678377 8.578811 8.383611 28 C 12.899326 12.166986 9.855169 8.844684 8.529843 29 C 11.976058 11.100032 8.870955 7.931500 7.536579 30 C 10.609463 9.795191 7.544818 6.560949 6.200413 31 C 14.300492 13.506770 11.216149 10.242889 9.893981 32 H 1.080197 3.134013 4.461924 4.885538 5.450014 33 H 3.149599 1.080270 2.875728 4.057256 4.417300 34 H 5.162369 5.480184 4.172328 2.769289 2.227074 35 H 7.459151 6.937529 6.316525 5.340851 3.790050 36 H 5.965264 4.894990 2.759883 2.186491 2.209942 37 H 9.275878 9.323244 7.023144 5.725197 5.841394 38 H 11.208334 10.977330 8.574110 7.379438 7.371985 39 H 13.433803 12.999204 10.594034 9.474004 9.324420 40 H 12.412108 11.384445 9.258168 8.415962 7.940286 41 H 9.936199 8.984717 6.832552 5.934541 5.490260 42 H 4.143390 2.665274 1.087453 2.174848 2.893329 43 H 3.893287 3.176651 1.093755 2.118635 3.544557 16 17 18 19 20 16 C 0.000000 17 C 1.345842 0.000000 18 C 2.417457 1.457068 0.000000 19 C 2.744169 2.358411 1.341489 0.000000 20 C 2.445017 2.738352 2.364428 1.328482 0.000000 21 C 2.636931 3.724557 4.040742 3.611839 2.649782 22 C 3.096738 4.131084 4.638455 4.568773 3.881132 23 C 4.720673 5.562994 6.293705 6.598813 6.139494 24 C 4.844307 5.575661 5.995532 6.177159 5.787435 25 C 6.109518 6.668913 6.899639 7.105670 6.860961 26 C 7.186753 7.735123 8.080042 8.394296 8.167775 27 C 8.397703 8.844290 9.056016 9.371094 9.234157 28 C 8.676263 9.025007 9.010732 9.236716 9.182869 29 C 7.817953 8.140279 7.978419 8.091490 8.050769 30 C 6.501691 6.921447 6.855147 6.942811 6.807032 31 C 10.045454 10.323893 10.226649 10.456993 10.469283 32 H 5.624138 6.289980 6.983478 6.551169 5.700678 33 H 5.521019 6.129301 6.009684 4.887358 3.867206 34 H 1.082871 2.109487 3.403167 3.826540 3.432935 35 H 3.300929 2.196771 1.088084 2.160577 3.331046 36 H 3.478966 4.378277 4.353554 3.679650 2.728129 37 H 5.537546 6.321730 7.142686 7.555324 7.141633 38 H 7.236599 7.859295 8.388449 8.765548 8.476512 39 H 9.263225 9.711501 9.995510 10.367696 10.231166 40 H 8.314807 8.549984 8.207344 8.238986 8.272140 41 H 5.945463 6.340029 6.123165 6.076399 5.941390 42 H 4.303990 5.240587 5.250798 4.226839 2.929636 43 H 4.678176 5.874769 6.281819 5.508443 4.187115 21 22 23 24 25 21 C 0.000000 22 C 1.477486 0.000000 23 C 3.888358 2.422997 0.000000 24 C 3.612489 2.216450 1.367987 0.000000 25 C 4.863477 3.586833 2.540307 1.475074 0.000000 26 C 6.097020 4.721790 3.024929 2.507477 1.400801 27 C 7.281618 5.973721 4.408108 3.778764 2.421982 28 C 7.448469 6.306049 5.209795 4.268588 2.793639 29 C 6.485791 5.516640 4.953581 3.764088 2.421481 30 C 5.124328 4.130392 3.771946 2.484798 1.400148 31 C 8.829621 7.727170 6.624188 5.707078 4.232140 32 H 6.322985 7.341277 9.053622 9.477904 10.911163 33 H 4.998634 6.449245 8.782276 8.593972 9.768171 34 H 2.971260 3.080886 4.284018 4.709261 6.061778 35 H 4.835594 5.235681 6.642895 6.255662 6.973933 36 H 1.085532 2.128968 4.483155 3.905476 4.935907 37 H 4.930818 3.482026 1.079989 2.211481 2.944645 38 H 6.292282 4.840195 2.725299 2.734260 2.161345 39 H 8.227334 6.869368 5.071816 4.655510 3.406705 40 H 6.948508 6.155181 5.896738 4.634575 3.406242 41 H 4.465720 3.729640 4.035729 2.673204 2.145325 42 H 2.751558 4.144385 6.480693 6.197579 7.338648 43 H 3.074937 4.099096 6.079349 6.107666 7.374118 26 27 28 29 30 26 C 0.000000 27 C 1.385758 0.000000 28 C 2.407883 1.399688 0.000000 29 C 2.788419 2.425791 1.398647 0.000000 30 C 2.414595 2.789864 2.408819 1.386973 0.000000 31 C 3.722564 2.455994 1.438501 2.456747 3.724525 32 H 11.927927 13.251495 13.642271 12.773358 11.395781 33 H 11.045938 12.168690 12.155230 11.014101 9.764985 34 H 6.993320 8.275145 8.725338 8.009486 6.676847 35 H 8.103573 8.963639 8.837622 7.823315 6.825708 36 H 6.255441 7.318529 7.301104 6.214299 4.924437 37 H 2.915013 4.248950 5.284437 5.310132 4.311488 38 H 1.084713 2.133990 3.386384 3.873035 3.402347 39 H 2.150053 1.084113 2.154821 3.406033 3.873943 40 H 3.872627 3.406105 2.153647 1.084239 2.150914 41 H 3.392315 3.873292 3.395445 2.149344 1.083509 42 H 8.598257 9.710868 9.733641 8.647733 7.382011 43 H 8.465086 9.675619 9.924663 9.019590 7.709902 31 32 33 34 35 31 C 0.000000 32 H 15.057763 0.000000 33 H 13.446233 4.165107 0.000000 34 H 10.124286 5.566614 6.089123 0.000000 35 H 9.968588 8.029551 7.000849 4.186475 0.000000 36 H 8.620132 6.892413 4.865752 3.981658 5.073836 37 H 6.627329 9.743258 9.759980 4.972489 7.433620 38 H 4.587914 11.772970 11.255380 6.882603 8.476889 39 H 2.672087 14.062118 13.147296 9.060113 9.886809 40 H 2.673230 13.255214 11.200080 8.625940 7.987435 41 H 4.603227 10.770983 8.883000 6.270838 6.132233 42 H 11.040764 5.192949 2.567532 4.791220 6.210005 43 H 11.283392 4.797775 3.535157 4.766318 7.281043 36 37 38 39 40 36 H 0.000000 37 H 5.556922 0.000000 38 H 6.605904 2.255098 0.000000 39 H 8.318523 4.703412 2.462516 0.000000 40 H 6.536875 6.331979 4.957209 4.297929 0.000000 41 H 4.119521 4.782083 4.293371 4.957389 2.486186 42 H 2.491546 7.489642 8.827894 10.678681 8.914637 43 H 3.223018 6.962735 8.496711 10.544121 9.458996 41 42 43 41 H 0.000000 42 H 6.564582 0.000000 43 H 7.084423 1.782424 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): 0.3251997 0.0636545 0.0617197 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 2864.4049946163 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92193.chk" B after Tr= 0.003596 -0.002283 0.001673 Rot= 1.000000 0.000048 0.000018 -0.000094 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2566 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2520. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2140 1821. Error on total polarization charges = 0.00574 SCF Done: E(RM062X) = -1754.21430447 A.U. after 9 cycles NFock= 9 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 0.000071836 0.000054037 0.000008318 2 9 0.000138206 0.000072457 0.000017341 3 9 0.000148238 0.000017136 -0.000013513 4 8 -0.000049684 -0.000037349 0.000307585 5 1 0.000035621 0.000005870 -0.000248723 6 7 -0.000019872 -0.000084126 0.000256813 7 7 -0.000002982 -0.000039395 -0.000143006 8 7 0.000041115 0.000170982 0.000180761 9 7 0.000044460 -0.000042155 -0.000104297 10 7 0.000001132 -0.000048850 -0.000017819 11 6 -0.000056912 -0.000061289 -0.000144603 12 6 0.000047319 0.000062109 -0.000159308 13 6 0.000067738 -0.000029643 -0.000067994 14 6 -0.000103587 0.000066242 0.000059963 15 6 0.000012622 0.000038299 -0.000063780 16 6 0.000159115 -0.000024506 0.000033958 17 6 -0.000272606 -0.000018955 -0.000043750 18 6 0.000088580 -0.000122455 0.000035221 19 6 0.000029641 0.000090689 -0.000040754 20 6 -0.000214292 -0.000061519 0.000062040 21 6 0.000010744 -0.000073878 -0.000048495 22 6 -0.000015904 0.000114298 0.000007174 23 6 -0.000043874 -0.000043597 0.000001919 24 6 -0.000039483 -0.000040160 0.000048795 25 6 -0.000015205 -0.000100663 -0.000013998 26 6 -0.000019385 0.000030669 0.000089613 27 6 0.000035254 -0.000064862 -0.000124640 28 6 -0.000031242 0.000029980 0.000108384 29 6 0.000027603 -0.000075687 -0.000117046 30 6 0.000001522 0.000145387 0.000082235 31 6 0.000018169 0.000062500 -0.000039799 32 1 -0.000001563 -0.000009601 -0.000004186 33 1 -0.000010898 0.000016409 -0.000002404 34 1 -0.000017639 -0.000002370 0.000032865 35 1 -0.000044594 0.000005396 -0.000009338 36 1 0.000010576 -0.000008838 0.000002065 37 1 -0.000014975 0.000006123 0.000036783 38 1 -0.000000239 -0.000017882 -0.000010142 39 1 -0.000006094 -0.000010487 0.000013975 40 1 0.000000487 0.000022973 0.000009992 41 1 -0.000003999 -0.000006554 0.000006177 42 1 0.000017036 0.000009732 -0.000000763 43 1 -0.000021982 0.000003533 0.000016380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307585 RMS 0.000080056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240744 RMS 0.000041972 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= -2.67D-06 DEPred=-2.69D-06 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-02 DXNew= 5.0454D-01 3.6299D-02 Trust test= 9.92D-01 RLast= 1.21D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00488 0.01020 0.01054 0.01098 0.01165 Eigenvalues --- 0.01443 0.01527 0.01575 0.01638 0.01654 Eigenvalues --- 0.01765 0.01786 0.01817 0.01885 0.01947 Eigenvalues --- 0.02074 0.02091 0.02100 0.02146 0.02147 Eigenvalues --- 0.02154 0.02182 0.02183 0.02206 0.02211 Eigenvalues --- 0.02213 0.02353 0.02376 0.02395 0.02467 Eigenvalues --- 0.02510 0.02555 0.02604 0.02631 0.02763 Eigenvalues --- 0.02957 0.03510 0.04655 0.05517 0.05779 Eigenvalues --- 0.07051 0.09195 0.09262 0.11271 0.12684 Eigenvalues --- 0.13218 0.15681 0.15800 0.15981 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16035 Eigenvalues --- 0.16437 0.17835 0.18042 0.20351 0.21112 Eigenvalues --- 0.21984 0.22652 0.22942 0.23215 0.23251 Eigenvalues --- 0.23795 0.23886 0.24284 0.24490 0.24659 Eigenvalues --- 0.24900 0.24972 0.24999 0.25000 0.26671 Eigenvalues --- 0.29265 0.29625 0.30349 0.31472 0.32300 Eigenvalues --- 0.33225 0.33414 0.33925 0.34480 0.34792 Eigenvalues --- 0.34993 0.35014 0.35181 0.35214 0.35306 Eigenvalues --- 0.35348 0.35409 0.35440 0.35620 0.35630 Eigenvalues --- 0.35914 0.35937 0.36025 0.40045 0.41715 Eigenvalues --- 0.41977 0.42406 0.42474 0.45668 0.46051 Eigenvalues --- 0.46719 0.46905 0.47884 0.48597 0.48837 Eigenvalues --- 0.49347 0.50652 0.51709 0.52852 0.54547 Eigenvalues --- 0.54909 0.56354 0.57579 0.58652 0.61396 Eigenvalues --- 0.63171 0.64805 1.29471 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.59948796D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32820 0.01254 -0.06062 -0.15974 -0.16419 RFO-DIIS coefs: 0.04381 Iteration 1 RMS(Cart)= 0.00243737 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29594 -0.00002 -0.00017 -0.00002 -0.00019 3.29575 R2 3.24036 0.00002 0.00006 0.00002 0.00009 3.24045 R3 2.53269 -0.00016 0.00018 -0.00027 -0.00009 2.53259 R4 2.55140 0.00014 -0.00004 0.00024 0.00020 2.55161 R5 1.84744 0.00024 0.00040 0.00022 0.00062 1.84806 R6 2.60742 0.00003 -0.00035 0.00018 -0.00017 2.60725 R7 2.55952 -0.00004 -0.00023 0.00004 -0.00019 2.55933 R8 2.49529 -0.00007 -0.00015 0.00004 -0.00012 2.49517 R9 2.55194 0.00019 -0.00041 0.00056 0.00014 2.55209 R10 2.49675 -0.00003 0.00016 -0.00012 0.00004 2.49679 R11 2.53679 0.00005 0.00007 -0.00000 0.00007 2.53686 R12 2.74789 0.00001 -0.00002 -0.00004 -0.00006 2.74783 R13 2.45666 -0.00008 0.00003 -0.00011 -0.00008 2.45659 R14 2.60269 0.00010 -0.00041 0.00036 -0.00005 2.60264 R15 2.18769 -0.00003 -0.00004 -0.00001 -0.00005 2.18764 R16 2.04128 0.00001 0.00005 0.00003 0.00008 2.04136 R17 2.04141 0.00001 0.00008 -0.00000 0.00008 2.04150 R18 2.86525 0.00008 -0.00011 0.00019 0.00008 2.86534 R19 2.05499 0.00001 0.00007 -0.00002 0.00004 2.05503 R20 2.06690 -0.00001 0.00020 -0.00010 0.00011 2.06700 R21 2.93535 -0.00003 0.00086 -0.00046 0.00041 2.93575 R22 2.78355 -0.00005 -0.00013 -0.00013 -0.00027 2.78328 R23 2.80743 -0.00006 -0.00021 -0.00010 -0.00031 2.80713 R24 2.78850 -0.00004 -0.00046 0.00010 -0.00036 2.78814 R25 2.97444 -0.00003 0.00076 -0.00017 0.00059 2.97503 R26 2.54327 0.00007 0.00000 0.00011 0.00011 2.54338 R27 2.04633 0.00001 0.00001 0.00003 0.00004 2.04637 R28 2.75346 -0.00004 -0.00047 0.00003 -0.00044 2.75302 R29 2.53505 0.00002 0.00037 -0.00008 0.00029 2.53533 R30 2.05618 0.00003 0.00007 0.00006 0.00013 2.05631 R31 2.51047 -0.00000 0.00040 -0.00013 0.00028 2.51075 R32 2.79204 -0.00003 -0.00005 -0.00004 -0.00008 2.79196 R33 2.05136 -0.00000 0.00012 -0.00004 0.00007 2.05143 R34 2.58512 -0.00002 0.00002 -0.00004 -0.00001 2.58511 R35 2.04088 0.00002 0.00005 0.00003 0.00009 2.04097 R36 2.78749 -0.00002 0.00000 -0.00005 -0.00005 2.78743 R37 2.64713 -0.00000 -0.00012 0.00005 -0.00007 2.64706 R38 2.64590 0.00009 -0.00031 0.00029 -0.00002 2.64588 R39 2.61870 -0.00009 0.00019 -0.00024 -0.00006 2.61865 R40 2.04981 0.00002 0.00010 0.00001 0.00010 2.04991 R41 2.64503 0.00005 -0.00015 0.00016 0.00001 2.64504 R42 2.04868 0.00002 0.00004 0.00003 0.00007 2.04875 R43 2.64306 0.00002 -0.00008 0.00007 -0.00001 2.64305 R44 2.71837 -0.00005 0.00029 -0.00022 0.00007 2.71844 R45 2.62100 -0.00010 0.00027 -0.00029 -0.00002 2.62098 R46 2.04891 0.00003 0.00003 0.00005 0.00008 2.04899 R47 2.04754 -0.00001 0.00013 -0.00008 0.00006 2.04759 A1 1.55217 0.00006 -0.00040 0.00042 0.00002 1.55219 A2 1.87215 -0.00011 -0.00009 -0.00040 -0.00048 1.87167 A3 1.79369 0.00018 -0.00073 0.00111 0.00038 1.79408 A4 1.79351 0.00008 -0.00046 0.00070 0.00024 1.79375 A5 1.91088 -0.00008 0.00001 -0.00017 -0.00017 1.91071 A6 2.09607 -0.00001 0.00039 -0.00020 0.00019 2.09626 A7 2.27620 0.00009 -0.00041 0.00038 -0.00003 2.27617 A8 1.95003 0.00002 -0.00009 0.00014 0.00005 1.95008 A9 2.00084 -0.00012 0.00073 -0.00108 -0.00034 2.00049 A10 2.15789 0.00007 -0.00050 0.00062 0.00013 2.15802 A11 2.12446 0.00006 -0.00024 0.00045 0.00022 2.12468 A12 1.92583 -0.00006 0.00044 -0.00056 -0.00012 1.92571 A13 2.21568 0.00003 -0.00044 0.00039 -0.00006 2.21562 A14 2.14164 0.00003 -0.00001 0.00018 0.00017 2.14181 A15 1.92728 0.00001 0.00024 -0.00034 -0.00010 1.92718 A16 1.88662 -0.00001 -0.00032 0.00022 -0.00010 1.88652 A17 1.90242 0.00001 -0.00001 0.00012 0.00012 1.90253 A18 1.95907 0.00002 -0.00040 0.00039 -0.00001 1.95906 A19 1.87497 -0.00003 0.00040 -0.00036 0.00004 1.87501 A20 1.91297 0.00000 0.00010 -0.00004 0.00006 1.91303 A21 1.97877 -0.00001 0.00005 -0.00012 -0.00008 1.97869 A22 2.01195 -0.00000 0.00052 -0.00046 0.00007 2.01202 A23 1.99986 -0.00003 0.00001 0.00005 0.00007 1.99993 A24 2.11901 0.00000 -0.00068 0.00033 -0.00035 2.11866 A25 2.10410 0.00004 0.00001 0.00022 0.00023 2.10433 A26 2.03817 -0.00004 -0.00012 -0.00020 -0.00032 2.03785 A27 2.14592 0.00003 0.00003 0.00007 0.00010 2.14601 A28 1.94278 0.00003 0.00029 0.00007 0.00036 1.94314 A29 2.07730 -0.00004 0.00005 -0.00023 -0.00017 2.07713 A30 2.10532 0.00002 -0.00023 0.00020 -0.00003 2.10529 A31 2.10111 -0.00000 -0.00041 0.00018 -0.00023 2.10088 A32 2.08416 0.00001 0.00037 -0.00013 0.00025 2.08441 A33 2.09783 -0.00001 0.00003 -0.00006 -0.00002 2.09781 A34 2.11191 0.00006 -0.00038 0.00038 0.00000 2.11191 A35 2.07467 -0.00001 -0.00015 0.00003 -0.00013 2.07455 A36 2.07938 -0.00005 0.00043 -0.00030 0.00013 2.07950 A37 2.00356 0.00007 0.00093 0.00001 0.00094 2.00450 A38 2.07031 -0.00005 -0.00032 -0.00007 -0.00040 2.06991 A39 2.18590 -0.00001 -0.00058 0.00025 -0.00033 2.18557 A40 2.17540 -0.00008 -0.00140 0.00019 -0.00121 2.17418 A41 2.06474 -0.00005 -0.00022 -0.00003 -0.00025 2.06449 A42 2.13826 0.00002 -0.00058 0.00017 -0.00040 2.13786 A43 2.06838 0.00004 0.00093 -0.00013 0.00080 2.06918 A44 2.18249 -0.00004 0.00026 -0.00037 -0.00011 2.18237 A45 2.03532 0.00002 0.00012 0.00005 0.00017 2.03549 A46 2.13666 -0.00001 -0.00014 -0.00013 -0.00027 2.13639 A47 1.93836 0.00000 -0.00057 0.00034 -0.00023 1.93813 A48 1.94454 0.00002 0.00001 0.00018 0.00019 1.94474 A49 1.99350 -0.00003 0.00035 -0.00034 0.00001 1.99352 A50 2.19295 -0.00007 0.00013 -0.00023 -0.00009 2.19285 A51 2.09668 0.00011 -0.00048 0.00056 0.00008 2.09676 A52 1.93312 -0.00006 0.00032 -0.00038 -0.00006 1.93306 A53 2.10148 0.00007 -0.00035 0.00046 0.00010 2.10158 A54 2.24858 -0.00001 0.00003 -0.00007 -0.00004 2.24854 A55 1.99586 0.00001 -0.00018 0.00015 -0.00002 1.99583 A56 2.07781 0.00001 -0.00010 0.00007 -0.00003 2.07778 A57 2.20950 -0.00002 0.00028 -0.00023 0.00005 2.20955 A58 2.11777 -0.00000 0.00021 -0.00012 0.00009 2.11786 A59 2.08676 -0.00001 -0.00010 0.00003 -0.00007 2.08669 A60 2.07865 0.00001 -0.00012 0.00010 -0.00002 2.07864 A61 2.10701 -0.00001 0.00008 -0.00007 0.00001 2.10702 A62 2.09938 -0.00000 -0.00015 0.00004 -0.00011 2.09927 A63 2.07675 0.00001 0.00007 0.00003 0.00009 2.07685 A64 2.08810 0.00001 0.00012 -0.00001 0.00010 2.08821 A65 2.10395 -0.00000 0.00011 -0.00006 0.00005 2.10400 A66 2.09113 -0.00001 -0.00023 0.00007 -0.00016 2.09097 A67 2.09778 -0.00001 -0.00026 0.00007 -0.00019 2.09759 A68 2.09154 0.00002 0.00012 0.00000 0.00012 2.09166 A69 2.09386 -0.00001 0.00015 -0.00008 0.00007 2.09394 A70 2.08923 0.00001 0.00016 -0.00002 0.00014 2.08937 A71 2.09057 -0.00001 -0.00019 0.00003 -0.00016 2.09041 A72 2.10339 -0.00000 0.00003 -0.00002 0.00002 2.10340 A73 2.10558 -0.00002 0.00003 -0.00008 -0.00005 2.10553 A74 2.07582 0.00001 -0.00017 0.00011 -0.00006 2.07576 A75 2.10178 0.00001 0.00015 -0.00004 0.00011 2.10190 A76 3.14194 -0.00008 0.00052 -0.00349 -0.00297 3.13897 A77 3.14152 0.00001 -0.00004 0.00058 0.00055 3.14207 D1 0.01064 0.00002 -0.00015 0.00057 0.00042 0.01107 D2 3.14068 0.00001 -0.00001 0.00010 0.00009 3.14077 D3 -0.01204 -0.00001 0.00011 -0.00048 -0.00037 -0.01241 D4 3.12530 -0.00001 -0.00020 -0.00008 -0.00028 3.12502 D5 -0.87340 -0.00001 -0.00156 -0.00012 -0.00168 -0.87509 D6 1.68004 -0.00002 -0.00199 -0.00036 -0.00235 1.67769 D7 2.90031 -0.00003 -0.00166 -0.00042 -0.00207 2.89823 D8 -0.00746 -0.00002 0.00002 -0.00035 -0.00034 -0.00779 D9 3.13398 -0.00000 -0.00006 0.00009 0.00002 3.13400 D10 0.00684 0.00002 0.00014 0.00018 0.00033 0.00716 D11 -3.12544 0.00001 0.00061 0.00003 0.00065 -3.12479 D12 -0.00030 0.00000 0.00025 -0.00024 0.00001 -0.00029 D13 3.13310 0.00001 -0.00013 0.00024 0.00011 3.13321 D14 0.00491 0.00001 -0.00016 0.00037 0.00020 0.00512 D15 -3.13653 -0.00001 -0.00008 -0.00006 -0.00015 -3.13668 D16 -0.00437 -0.00001 -0.00026 0.00004 -0.00022 -0.00459 D17 3.12837 -0.00000 -0.00071 0.00018 -0.00053 3.12784 D18 -3.13665 -0.00002 0.00017 -0.00050 -0.00034 -3.13699 D19 -0.00391 -0.00001 -0.00028 -0.00036 -0.00064 -0.00455 D20 -0.85872 0.00001 0.00164 -0.00031 0.00133 -0.85740 D21 -3.00794 -0.00001 0.00219 -0.00073 0.00147 -3.00647 D22 1.19711 -0.00001 0.00226 -0.00087 0.00139 1.19850 D23 2.27273 0.00002 0.00117 0.00028 0.00145 2.27418 D24 0.12351 0.00000 0.00173 -0.00014 0.00159 0.12510 D25 -1.95462 -0.00000 0.00179 -0.00028 0.00151 -1.95311 D26 -0.00606 -0.00001 0.00014 -0.00049 -0.00035 -0.00641 D27 -3.13680 -0.00000 0.00001 -0.00005 -0.00004 -3.13684 D28 -0.00363 0.00000 -0.00006 0.00011 0.00005 -0.00357 D29 -3.13781 0.00000 0.00015 -0.00002 0.00013 -3.13768 D30 1.18901 -0.00000 0.00125 -0.00032 0.00093 1.18994 D31 -1.32418 0.00001 0.00123 0.00025 0.00147 -1.32270 D32 -2.62635 -0.00002 0.00135 -0.00009 0.00127 -2.62508 D33 -2.98770 0.00000 0.00074 -0.00001 0.00072 -2.98698 D34 0.78229 0.00002 0.00072 0.00055 0.00127 0.78356 D35 -0.51988 -0.00001 0.00084 0.00022 0.00106 -0.51882 D36 -0.88362 -0.00000 0.00089 -0.00007 0.00082 -0.88280 D37 2.88637 0.00001 0.00086 0.00050 0.00137 2.88774 D38 1.58420 -0.00002 0.00099 0.00017 0.00116 1.58536 D39 -0.04452 -0.00000 -0.00017 0.00042 0.00025 -0.04427 D40 -2.56343 -0.00002 -0.00062 0.00053 -0.00010 -2.56353 D41 2.45764 -0.00001 -0.00032 -0.00004 -0.00035 2.45729 D42 -0.06127 -0.00004 -0.00077 0.00007 -0.00070 -0.06197 D43 0.07392 -0.00001 -0.00080 0.00042 -0.00038 0.07354 D44 2.66130 -0.00001 0.00001 0.00020 0.00022 2.66151 D45 -2.38634 -0.00001 -0.00092 0.00024 -0.00068 -2.38702 D46 0.20103 -0.00000 -0.00010 0.00002 -0.00008 0.20095 D47 -2.89459 -0.00001 0.00062 0.00028 0.00090 -2.89368 D48 0.26116 -0.00000 0.00080 0.00050 0.00130 0.26246 D49 -0.30609 0.00002 0.00095 0.00021 0.00116 -0.30493 D50 2.84966 0.00002 0.00113 0.00042 0.00155 2.85121 D51 2.26530 0.00003 0.00105 0.00035 0.00141 2.26671 D52 -0.86213 0.00004 0.00124 0.00057 0.00181 -0.86033 D53 0.10900 -0.00003 -0.00095 -0.00073 -0.00168 0.10732 D54 3.09032 -0.00001 -0.00008 -0.00064 -0.00072 3.08960 D55 -2.43954 -0.00003 -0.00126 -0.00055 -0.00180 -2.44135 D56 0.54177 -0.00001 -0.00039 -0.00046 -0.00084 0.54093 D57 1.28267 -0.00002 -0.00148 -0.00054 -0.00201 1.28066 D58 -2.01920 0.00000 -0.00060 -0.00045 -0.00105 -2.02025 D59 -0.19004 0.00002 -0.00076 0.00036 -0.00041 -0.19045 D60 -2.54758 -0.00001 0.00012 -0.00023 -0.00011 -2.54769 D61 2.32741 0.00003 -0.00046 0.00045 -0.00001 2.32740 D62 -0.03013 0.00000 0.00042 -0.00013 0.00029 -0.02984 D63 3.13861 -0.00001 0.00062 -0.00075 -0.00014 3.13847 D64 -0.20356 0.00000 0.00004 -0.00019 -0.00015 -0.20371 D65 -0.01725 -0.00001 0.00044 -0.00097 -0.00054 -0.01778 D66 2.92377 -0.00000 -0.00014 -0.00041 -0.00055 2.92322 D67 -2.82167 0.00002 -0.00171 0.00095 -0.00076 -2.82243 D68 0.53850 -0.00001 -0.00178 0.00007 -0.00171 0.53679 D69 0.51619 -0.00000 -0.00111 0.00035 -0.00076 0.51543 D70 -2.40682 -0.00003 -0.00118 -0.00053 -0.00171 -2.40854 D71 -0.28189 -0.00001 0.00167 -0.00067 0.00099 -0.28089 D72 2.62448 0.00001 0.00180 0.00023 0.00202 2.62650 D73 2.71686 0.00002 0.00011 0.00077 0.00089 2.71775 D74 -0.25732 0.00001 -0.00084 0.00070 -0.00014 -0.25746 D75 -0.14790 0.00003 0.00169 0.00040 0.00209 -0.14581 D76 2.98151 0.00001 0.00183 -0.00010 0.00174 2.98324 D77 1.16840 0.00000 0.00199 -0.00001 0.00199 1.17039 D78 -1.98537 -0.00001 0.00214 -0.00051 0.00164 -1.98374 D79 -2.75965 0.00002 0.00088 0.00064 0.00152 -2.75813 D80 0.36976 0.00001 0.00103 0.00014 0.00117 0.37093 D81 0.01158 0.00001 -0.00005 0.00032 0.00027 0.01185 D82 -3.13808 0.00001 -0.00028 0.00047 0.00018 -3.13790 D83 -3.12531 0.00000 0.00029 -0.00012 0.00017 -3.12514 D84 0.00822 0.00000 0.00006 0.00002 0.00008 0.00830 D85 -3.01132 0.00000 0.00057 0.00020 0.00078 -3.01055 D86 0.13090 0.00001 0.00055 0.00028 0.00084 0.13174 D87 0.13868 0.00000 0.00081 0.00005 0.00086 0.13954 D88 -3.00229 0.00001 0.00080 0.00013 0.00093 -3.00136 D89 -3.13371 0.00000 -0.00003 0.00009 0.00005 -3.13366 D90 0.01787 0.00000 0.00014 -0.00003 0.00011 0.01798 D91 0.00726 -0.00000 -0.00002 0.00001 -0.00001 0.00725 D92 -3.12435 -0.00000 0.00016 -0.00011 0.00005 -3.12430 D93 3.13517 -0.00000 0.00003 -0.00008 -0.00006 3.13511 D94 -0.00518 -0.00000 0.00002 -0.00008 -0.00007 -0.00525 D95 -0.00581 -0.00000 0.00001 -0.00000 0.00001 -0.00581 D96 3.13702 -0.00000 -0.00000 -0.00000 -0.00000 3.13702 D97 -0.00375 0.00000 -0.00003 0.00005 0.00002 -0.00373 D98 -3.14053 -0.00000 0.00009 -0.00006 0.00003 -3.14050 D99 3.12799 0.00000 -0.00020 0.00016 -0.00004 3.12795 D100 -0.00879 0.00000 -0.00008 0.00005 -0.00003 -0.00882 D101 -0.00127 -0.00000 0.00008 -0.00010 -0.00002 -0.00130 D102 -3.14006 -0.00000 -0.00000 -0.00004 -0.00004 -3.14010 D103 3.13554 -0.00000 -0.00004 0.00000 -0.00003 3.13550 D104 -0.00325 0.00000 -0.00012 0.00007 -0.00005 -0.00330 D105 0.00269 0.00000 -0.00009 0.00010 0.00002 0.00271 D106 -3.14009 0.00000 -0.00004 0.00003 -0.00001 -3.14010 D107 3.14147 0.00000 -0.00000 0.00004 0.00004 3.14151 D108 -0.00131 -0.00000 0.00005 -0.00004 0.00001 -0.00130 D109 0.00090 -0.00000 0.00004 -0.00005 -0.00001 0.00088 D110 3.14123 -0.00000 0.00005 -0.00005 -0.00000 3.14123 D111 -3.13950 0.00000 -0.00001 0.00003 0.00002 -3.13948 D112 0.00084 0.00000 0.00000 0.00003 0.00003 0.00087 Item Value Threshold Converged? Maximum Force 0.000241 0.000002 NO RMS Force 0.000042 0.000001 NO Maximum Displacement 0.012883 0.000006 NO RMS Displacement 0.002437 0.000004 NO Predicted change in Energy=-1.160076D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.579359 5.332862 7.262050 2 9 0 -1.129588 7.964249 3.822444 3 9 0 3.871236 9.620769 3.823235 4 8 0 3.100565 5.640367 4.899435 5 1 0 3.277966 5.387949 3.971424 6 7 0 5.302498 7.397855 0.962915 7 7 0 4.421202 5.997954 2.490802 8 7 0 4.970001 7.071906 3.098511 9 7 0 2.035864 7.549763 8.473973 10 7 0 -0.329417 9.374034 15.481602 11 6 0 4.642633 6.241499 1.211214 12 6 0 5.486306 7.895065 2.172223 13 6 0 4.925128 7.192470 4.546900 14 6 0 3.517870 6.946221 5.054896 15 6 0 2.405059 8.020260 4.908062 16 6 0 1.045331 7.531713 4.562994 17 6 0 0.100143 8.391696 4.140503 18 6 0 0.335953 9.823706 4.267449 19 6 0 1.624827 10.190721 4.203419 20 6 0 2.652882 9.360918 4.344072 21 6 0 3.040695 7.599676 6.285580 22 6 0 2.258175 6.937005 7.349237 23 6 0 0.954066 5.546147 8.844441 24 6 0 1.297280 6.774194 9.339898 25 6 0 0.947184 7.316567 10.666180 26 6 0 0.334902 6.518716 11.641208 27 6 0 0.003037 7.044084 12.879794 28 6 0 0.286717 8.385489 13.161402 29 6 0 0.903252 9.190995 12.198469 30 6 0 1.229755 8.655762 10.961301 31 6 0 -0.054284 8.934792 14.446460 32 1 0 4.316188 5.560881 0.438486 33 1 0 5.968065 8.828620 2.424141 34 1 0 0.816062 6.478504 4.667122 35 1 0 -0.481344 10.458319 4.604150 36 1 0 3.662158 8.394134 6.686932 37 1 0 0.372830 4.765378 9.312458 38 1 0 0.121904 5.474505 11.438775 39 1 0 -0.469868 6.423752 13.632742 40 1 0 1.121209 10.228878 12.424212 41 1 0 1.707309 9.269346 10.206640 42 1 0 5.292690 8.180189 4.815063 43 1 0 5.571201 6.428087 4.988185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.108178 0.000000 3 F 5.955191 5.268046 0.000000 4 O 2.826761 4.945152 4.194728 0.000000 5 H 3.703582 5.107451 4.276762 0.977952 0.000000 6 N 7.602964 7.061830 3.895033 4.840812 4.146031 7 N 5.593140 6.037455 3.899055 2.770101 1.967570 8 N 5.644092 6.206879 2.868660 2.964358 2.541785 9 N 2.567451 5.641685 5.411749 4.190072 5.146767 10 N 9.356042 11.771310 12.394511 11.734023 12.703790 11 C 6.842651 6.565434 4.340181 4.042561 3.195249 12 C 6.909085 6.818949 2.883114 4.267681 3.794670 13 C 4.693011 6.146550 2.744270 2.421226 2.510102 14 C 3.351459 4.914691 2.965648 1.379697 1.913028 15 C 3.666763 3.698032 2.426552 2.479454 2.927169 16 C 3.522078 2.337899 3.591259 2.813249 3.151244 17 C 4.613957 1.340191 3.978998 4.141053 4.376031 18 C 5.539077 2.409029 3.568857 5.053990 5.330949 19 C 5.740739 3.562179 2.348561 4.834042 5.084615 20 C 5.088446 4.065693 1.350252 3.788316 4.039068 21 C 2.868351 4.857079 3.292076 2.400807 3.209883 22 C 1.744038 4.997044 4.715639 2.896968 3.853462 23 C 1.714772 5.950571 7.094008 4.492150 5.401096 24 C 2.544495 6.143958 6.720254 4.924948 5.887724 25 C 3.990343 7.181170 7.790079 6.379816 7.346555 26 C 4.704460 8.085009 9.124094 7.339747 8.292517 27 C 6.080470 9.174156 10.179564 8.674747 9.634677 28 C 6.766965 9.455131 10.078495 9.149510 10.118721 29 C 6.301630 8.706040 8.895964 8.408986 9.369455 30 C 4.984811 7.550362 7.672070 7.024155 7.983242 31 C 8.201124 10.722311 11.346065 10.580737 11.550341 32 H 7.355492 6.847177 5.304451 4.624297 3.686389 33 H 7.408537 7.285538 2.642282 4.951221 4.633458 34 H 2.937476 2.589686 4.463190 2.444462 2.781057 35 H 6.130353 2.692892 4.500697 6.010817 6.343611 36 H 3.747025 5.599190 3.122356 3.330730 4.069242 37 H 2.445797 6.529188 8.120667 5.261266 6.111796 38 H 4.425977 8.110090 9.446981 7.187691 8.107377 39 H 6.780493 9.952402 11.193415 9.467436 10.414423 40 H 7.129431 9.175240 9.050373 9.032970 9.976763 41 H 4.917609 7.106984 6.749366 6.578531 7.510667 42 H 5.280515 6.502121 2.253780 3.356073 3.545059 43 H 4.722794 6.972756 3.800028 2.594691 2.715624 6 7 8 9 10 6 N 0.000000 7 N 2.251854 0.000000 8 N 2.185765 1.350505 0.000000 9 N 8.192067 6.625427 6.142727 0.000000 10 N 15.697643 14.238229 13.664719 7.617702 0.000000 11 C 1.354339 1.321246 2.087735 7.826523 15.433017 12 C 1.320389 2.198857 1.342450 7.192832 14.599642 13 C 3.609645 2.430709 1.454090 4.888498 12.326280 14 C 4.487001 2.879201 2.439656 3.775009 11.375943 15 C 4.934240 3.741350 3.279142 3.615715 11.004990 16 C 5.576913 4.247694 4.214163 4.034506 11.157960 17 C 6.176511 5.207981 5.152001 4.820252 11.391665 18 C 6.439819 5.872148 5.514818 5.074974 11.242871 19 C 5.641474 5.322788 4.705105 5.037980 11.475341 20 C 4.722954 4.227421 3.487123 4.551602 11.529912 21 C 5.786817 4.344151 3.762734 2.408576 9.953533 22 C 7.089809 5.400453 5.043894 1.299971 8.875252 23 C 9.190002 7.252164 7.174356 2.306949 7.768652 24 C 9.306157 7.567796 7.247925 1.377258 6.864827 25 C 10.636199 8.980220 8.573945 2.458735 5.389913 26 C 11.809988 10.034887 9.734877 3.740014 4.831438 27 C 13.046894 11.337800 10.970186 4.878458 3.508361 28 C 13.226358 11.689995 11.176780 5.072469 2.596184 29 C 12.198622 10.807880 10.190103 4.224727 3.511686 30 C 10.869098 9.433908 8.849943 2.838986 4.835292 31 C 14.589835 13.099341 12.549491 6.477471 1.157648 32 H 2.149955 2.100967 3.128323 8.586302 16.199294 33 H 2.150639 3.226438 2.130012 7.327902 14.506999 34 H 5.890201 4.238435 4.479718 4.138553 11.253852 35 H 7.488515 6.956727 6.591805 5.456332 10.932416 36 H 6.037189 4.891352 4.041720 2.559553 9.707683 37 H 10.047210 8.027673 8.066423 3.349856 7.732476 38 H 11.844048 9.941035 9.778330 4.093897 5.635110 39 H 13.956848 12.175660 11.873596 5.844612 3.484562 40 H 12.524343 11.289964 10.571109 4.859900 3.490374 41 H 10.093280 8.809163 8.124000 2.463137 5.655479 42 H 3.930800 3.305122 2.068567 4.938823 12.116451 43 H 4.149151 2.782882 2.084901 5.089939 12.393857 11 12 13 14 15 11 C 0.000000 12 C 2.090359 0.000000 13 C 3.480079 2.539222 0.000000 14 C 4.066401 3.617299 1.516270 0.000000 15 C 4.673051 4.122447 2.677018 1.553534 0.000000 16 C 5.083273 5.056686 3.894634 2.588092 1.485467 17 C 5.817069 5.755999 4.988365 3.821828 2.457591 18 C 6.381244 5.885216 5.297361 4.361719 2.818511 19 C 5.801448 4.930194 4.472078 3.851676 2.411677 20 C 4.848162 3.859266 3.147444 2.661623 1.475420 21 C 5.491815 4.794578 2.596135 1.472849 1.574319 22 C 6.621532 6.175774 3.876983 2.617426 2.674762 23 C 8.506186 8.401019 6.078534 4.784762 4.870493 24 C 8.806284 8.377341 6.025700 4.829270 4.735084 25 C 10.208256 9.648088 7.299660 6.183210 5.981347 26 C 11.287965 10.867059 8.476634 7.327588 7.202460 27 C 12.582755 12.059954 9.679159 8.578616 8.382788 28 C 12.898747 12.167099 9.856358 8.844619 8.528680 29 C 11.975068 11.099974 8.872209 7.931322 7.534990 30 C 10.608515 9.795140 7.545962 6.560763 6.198943 31 C 14.299881 13.506890 11.217465 10.242860 9.892713 32 H 1.080239 3.134236 4.462282 4.885460 5.447759 33 H 3.149787 1.080315 2.875901 4.058048 4.417954 34 H 5.161600 5.481090 4.172364 2.769276 2.227101 35 H 7.453101 6.935227 6.316565 5.341509 3.790490 36 H 5.964784 4.894811 2.760222 2.186507 2.210080 37 H 9.275791 9.323386 7.023157 5.724874 5.841482 38 H 11.208402 10.977473 8.574399 7.379190 7.371830 39 H 13.433735 12.999395 10.594784 9.473883 9.323845 40 H 12.410919 11.384376 9.259677 8.415856 7.938436 41 H 9.934870 8.984504 6.833771 5.934265 5.488350 42 H 4.143528 2.665219 1.087476 2.174899 2.893550 43 H 3.893914 3.176299 1.093812 2.118745 3.544840 16 17 18 19 20 16 C 0.000000 17 C 1.345901 0.000000 18 C 2.417395 1.456837 0.000000 19 C 2.745075 2.359049 1.341640 0.000000 20 C 2.445023 2.738122 2.363939 1.328629 0.000000 21 C 2.636930 3.724983 4.041633 3.612976 2.649873 22 C 3.096421 4.131490 4.639548 4.569899 3.881001 23 C 4.720339 5.563575 6.295112 6.600082 6.139363 24 C 4.843152 5.575227 5.996116 6.177650 5.786802 25 C 6.107766 6.667671 6.899501 7.105438 6.859871 26 C 7.185540 7.734580 8.080549 8.394536 8.166966 27 C 8.396030 8.843115 9.055916 9.370753 9.232982 28 C 8.673929 9.022830 9.009622 9.235522 9.181259 29 C 7.814978 8.137240 7.976416 8.089558 8.048704 30 C 6.498910 6.918745 6.853512 6.941264 6.805164 31 C 10.042942 10.321412 10.225200 10.455461 10.467502 32 H 5.620877 6.284385 6.976741 6.546264 5.697409 33 H 5.521772 6.129381 6.009049 4.887214 3.867804 34 H 1.082892 2.109543 3.403031 3.827490 3.433159 35 H 3.301128 2.196366 1.088151 2.160590 3.330962 36 H 3.478889 4.378614 4.354448 3.680528 2.728058 37 H 5.537353 6.322472 7.144239 7.556727 7.141602 38 H 7.236104 7.859723 8.389832 8.766519 8.476136 39 H 9.261951 9.710835 9.995887 10.367736 10.230245 40 H 8.311390 8.546206 8.204484 8.236293 8.269706 41 H 5.942080 6.336502 6.120614 6.074076 5.939040 42 H 4.303966 5.240450 5.250740 4.227241 2.929938 43 H 4.677850 5.874249 6.281522 5.508824 4.187238 21 22 23 24 25 21 C 0.000000 22 C 1.477442 0.000000 23 C 3.888286 2.422978 0.000000 24 C 3.612446 2.216428 1.367981 0.000000 25 C 4.863393 3.586764 2.540309 1.475047 0.000000 26 C 6.096928 4.721753 3.025088 2.507483 1.400762 27 C 7.281463 5.973623 4.408213 3.778726 2.421930 28 C 7.448411 6.306030 5.209930 4.268654 2.793733 29 C 6.485616 5.516460 4.953484 3.763989 2.421429 30 C 5.124176 4.130227 3.771843 2.484715 1.400137 31 C 8.829575 7.727172 6.624372 5.707179 4.232269 32 H 6.322348 7.340819 9.053407 9.477398 10.910470 33 H 4.999051 6.449656 8.782657 8.594451 9.768662 34 H 2.970761 3.079554 4.282328 4.706786 6.058733 35 H 4.837748 5.238332 6.646044 6.258082 6.975637 36 H 1.085570 2.129094 4.483262 3.905775 4.936259 37 H 4.930794 3.482058 1.080034 2.211493 2.944658 38 H 6.292147 4.840132 2.725471 2.734225 2.161292 39 H 8.227250 6.869358 5.072041 4.655549 3.406706 40 H 6.948376 6.155037 5.896665 4.634526 3.406246 41 H 4.465470 3.729345 4.035489 2.673041 2.145300 42 H 2.751526 4.144372 6.480565 6.197923 7.339266 43 H 3.075600 4.099964 6.080005 6.109303 7.376351 26 27 28 29 30 26 C 0.000000 27 C 1.385728 0.000000 28 C 2.407936 1.399695 0.000000 29 C 2.788304 2.425658 1.398641 0.000000 30 C 2.414539 2.789795 2.408903 1.386962 0.000000 31 C 3.722678 2.456116 1.438537 2.456823 3.724641 32 H 11.927660 13.251012 13.641395 12.771964 11.394472 33 H 11.046379 12.169092 12.155774 11.014587 9.765478 34 H 6.990780 8.272174 8.721788 8.005397 6.672951 35 H 8.105980 8.965373 8.838162 7.822844 6.825719 36 H 6.255612 7.318698 7.301537 6.214788 4.924964 37 H 2.915254 4.249133 5.284599 5.310037 4.311390 38 H 1.084768 2.134067 3.386508 3.872975 3.402309 39 H 2.150089 1.084150 2.154761 3.405912 3.873911 40 H 3.872554 3.405991 2.153580 1.084281 2.150949 41 H 3.392264 3.873253 3.395571 2.149426 1.083539 42 H 8.598628 9.711387 9.734643 8.648905 7.383078 43 H 8.466980 9.677881 9.927672 9.022837 7.712898 31 32 33 34 35 31 C 0.000000 32 H 15.056814 0.000000 33 H 13.446788 4.165290 0.000000 34 H 10.120588 5.565454 6.090742 0.000000 35 H 9.968680 8.022092 7.000230 4.186425 0.000000 36 H 8.620588 6.891890 4.865939 3.981147 5.076165 37 H 6.627550 9.743217 9.760404 4.970956 7.436891 38 H 4.588114 11.773099 11.255723 6.880782 8.480236 39 H 2.672109 14.061980 13.147741 9.057536 9.889051 40 H 2.673188 13.253517 11.200631 8.621534 7.985874 41 H 4.603392 10.769206 8.883443 6.266528 6.131211 42 H 11.041891 5.193146 2.567704 4.791431 6.210783 43 H 11.286656 4.798632 3.534740 4.766232 7.281727 36 37 38 39 40 36 H 0.000000 37 H 5.557062 0.000000 38 H 6.605880 2.255449 0.000000 39 H 8.318673 4.703743 2.462672 0.000000 40 H 6.537514 6.331896 4.957192 4.297796 0.000000 41 H 4.120167 4.781853 4.293306 4.957387 2.486331 42 H 2.491645 7.489493 8.827871 10.679120 8.916137 43 H 3.224209 6.963260 8.497898 10.546226 9.462712 41 42 43 41 H 0.000000 42 H 6.565844 0.000000 43 H 7.087642 1.782527 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): 0.3253791 0.0636627 0.0617242 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 2864.5358117988 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92193.chk" B after Tr= 0.002430 -0.000695 0.000440 Rot= 1.000000 0.000007 0.000023 -0.000051 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1488. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2461 1737. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1488. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2456 2431. Error on total polarization charges = 0.00574 SCF Done: E(RM062X) = -1754.21430521 A.U. after 9 cycles NFock= 9 Conv=0.71D-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 -0.000011288 0.000011072 0.000016936 2 9 0.000099213 0.000049291 0.000013208 3 9 0.000083543 0.000012434 0.000008764 4 8 -0.000009254 -0.000120541 -0.000025727 5 1 -0.000008246 0.000042379 0.000018546 6 7 -0.000001237 0.000044457 0.000080345 7 7 -0.000047821 -0.000081708 -0.000040389 8 7 0.000015272 0.000125149 0.000035548 9 7 0.000034152 0.000016460 -0.000082210 10 7 0.000010611 0.000083662 -0.000001543 11 6 0.000001237 -0.000055769 0.000001285 12 6 0.000041990 0.000031758 -0.000121132 13 6 0.000077882 -0.000037046 -0.000036677 14 6 -0.000036898 0.000143230 0.000050254 15 6 0.000019428 -0.000061353 0.000025352 16 6 0.000107837 0.000022451 0.000028331 17 6 -0.000204281 -0.000066758 -0.000065410 18 6 0.000016667 0.000008518 0.000051156 19 6 0.000036800 -0.000013664 -0.000064341 20 6 -0.000128293 0.000009943 0.000041791 21 6 0.000012824 -0.000013696 -0.000072928 22 6 0.000017271 0.000103593 0.000009507 23 6 -0.000024045 -0.000081537 0.000009862 24 6 -0.000045529 -0.000048967 0.000040726 25 6 -0.000013751 -0.000065194 -0.000022207 26 6 -0.000023800 -0.000028775 0.000068654 27 6 -0.000012264 -0.000077586 -0.000020792 28 6 0.000011470 0.000139573 0.000030317 29 6 0.000035614 -0.000012651 -0.000096998 30 6 0.000015417 0.000151366 0.000066658 31 6 -0.000014532 -0.000207497 -0.000043272 32 1 0.000000533 0.000010530 0.000029072 33 1 -0.000009563 -0.000023412 0.000002651 34 1 0.000000697 0.000011244 0.000025544 35 1 -0.000017315 -0.000018191 0.000004704 36 1 0.000000580 -0.000031751 -0.000009983 37 1 0.000006736 0.000023806 0.000019353 38 1 0.000002494 0.000016076 0.000009917 39 1 0.000003190 -0.000006658 -0.000009917 40 1 0.000001006 -0.000000570 -0.000008381 41 1 -0.000013690 -0.000010195 0.000028092 42 1 0.000019211 -0.000019777 0.000001242 43 1 -0.000049868 0.000026304 0.000004093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207497 RMS 0.000055740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175986 RMS 0.000031625 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= -7.49D-07 DEPred=-1.16D-06 R= 6.45D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-02 DXNew= 5.0454D-01 3.2232D-02 Trust test= 6.45D-01 RLast= 1.07D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00286 0.01008 0.01066 0.01096 0.01152 Eigenvalues --- 0.01443 0.01542 0.01575 0.01634 0.01662 Eigenvalues --- 0.01785 0.01796 0.01856 0.01926 0.02060 Eigenvalues --- 0.02091 0.02100 0.02126 0.02147 0.02152 Eigenvalues --- 0.02182 0.02183 0.02206 0.02210 0.02213 Eigenvalues --- 0.02331 0.02365 0.02380 0.02437 0.02504 Eigenvalues --- 0.02542 0.02573 0.02603 0.02731 0.02920 Eigenvalues --- 0.03494 0.04155 0.04732 0.05705 0.05800 Eigenvalues --- 0.07091 0.09192 0.09208 0.11087 0.12824 Eigenvalues --- 0.13603 0.15605 0.15760 0.15986 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16105 Eigenvalues --- 0.16365 0.17640 0.17982 0.20430 0.21081 Eigenvalues --- 0.21933 0.22490 0.22939 0.23165 0.23248 Eigenvalues --- 0.23791 0.24121 0.24280 0.24501 0.24660 Eigenvalues --- 0.24904 0.24965 0.24999 0.25560 0.26490 Eigenvalues --- 0.29403 0.29970 0.30534 0.31206 0.31882 Eigenvalues --- 0.33221 0.33402 0.34091 0.34479 0.34934 Eigenvalues --- 0.35000 0.35066 0.35179 0.35268 0.35302 Eigenvalues --- 0.35394 0.35431 0.35456 0.35603 0.35653 Eigenvalues --- 0.35913 0.35937 0.36391 0.40045 0.41705 Eigenvalues --- 0.41974 0.42450 0.42489 0.45715 0.46167 Eigenvalues --- 0.46732 0.47168 0.47887 0.48406 0.49085 Eigenvalues --- 0.49496 0.51194 0.51678 0.52563 0.54534 Eigenvalues --- 0.54998 0.56462 0.58244 0.58703 0.60808 Eigenvalues --- 0.62446 0.64497 1.29618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.00504036D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74008 0.68764 -0.28794 -0.12163 -0.02413 RFO-DIIS coefs: -0.03695 0.04293 Iteration 1 RMS(Cart)= 0.00084578 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29575 0.00004 -0.00006 0.00006 -0.00001 3.29575 R2 3.24045 -0.00000 0.00006 -0.00004 0.00002 3.24047 R3 2.53259 -0.00011 -0.00004 -0.00010 -0.00014 2.53246 R4 2.55161 0.00008 0.00006 0.00007 0.00013 2.55174 R5 1.84806 -0.00003 0.00050 -0.00030 0.00020 1.84826 R6 2.60725 0.00008 -0.00010 0.00015 0.00004 2.60729 R7 2.55933 0.00004 -0.00016 0.00013 -0.00004 2.55929 R8 2.49517 -0.00006 -0.00018 0.00010 -0.00008 2.49509 R9 2.55209 0.00008 -0.00011 0.00026 0.00015 2.55224 R10 2.49679 -0.00004 0.00007 -0.00009 -0.00002 2.49677 R11 2.53686 0.00004 0.00010 -0.00004 0.00006 2.53693 R12 2.74783 0.00001 -0.00018 0.00018 0.00000 2.74784 R13 2.45659 -0.00003 -0.00004 -0.00001 -0.00005 2.45654 R14 2.60264 0.00011 -0.00025 0.00035 0.00010 2.60274 R15 2.18764 0.00003 -0.00004 0.00004 -0.00001 2.18763 R16 2.04136 -0.00003 0.00008 -0.00008 -0.00000 2.04135 R17 2.04150 -0.00003 0.00009 -0.00010 -0.00000 2.04150 R18 2.86534 0.00006 -0.00013 0.00026 0.00013 2.86547 R19 2.05503 -0.00001 0.00007 -0.00007 0.00000 2.05503 R20 2.06700 -0.00004 0.00017 -0.00019 -0.00002 2.06698 R21 2.93575 -0.00002 0.00023 -0.00025 -0.00003 2.93573 R22 2.78328 -0.00002 0.00006 -0.00016 -0.00010 2.78318 R23 2.80713 -0.00005 -0.00000 -0.00011 -0.00011 2.80702 R24 2.78814 -0.00001 -0.00004 -0.00002 -0.00006 2.78808 R25 2.97503 -0.00007 0.00031 -0.00027 0.00004 2.97507 R26 2.54338 0.00005 -0.00001 0.00008 0.00007 2.54345 R27 2.04637 -0.00001 0.00005 -0.00004 0.00000 2.04638 R28 2.75302 0.00001 -0.00015 0.00007 -0.00008 2.75294 R29 2.53533 0.00003 0.00003 0.00002 0.00005 2.53538 R30 2.05631 0.00000 0.00007 -0.00003 0.00004 2.05635 R31 2.51075 -0.00002 0.00005 -0.00003 0.00002 2.51077 R32 2.79196 0.00001 0.00001 -0.00003 -0.00001 2.79195 R33 2.05143 -0.00003 0.00012 -0.00012 -0.00001 2.05142 R34 2.58511 0.00000 -0.00001 0.00001 -0.00000 2.58511 R35 2.04097 -0.00001 0.00007 -0.00005 0.00002 2.04098 R36 2.78743 -0.00000 -0.00004 0.00001 -0.00002 2.78741 R37 2.64706 0.00004 -0.00011 0.00012 0.00001 2.64707 R38 2.64588 0.00010 -0.00019 0.00029 0.00010 2.64598 R39 2.61865 -0.00007 0.00010 -0.00019 -0.00009 2.61856 R40 2.04991 -0.00002 0.00010 -0.00009 0.00001 2.04993 R41 2.64504 0.00005 -0.00010 0.00015 0.00005 2.64509 R42 2.04875 -0.00001 0.00006 -0.00004 0.00002 2.04877 R43 2.64305 0.00004 -0.00004 0.00007 0.00003 2.64308 R44 2.71844 -0.00009 0.00020 -0.00027 -0.00008 2.71836 R45 2.62098 -0.00010 0.00015 -0.00026 -0.00011 2.62087 R46 2.04899 -0.00000 0.00006 -0.00003 0.00003 2.04902 R47 2.04759 -0.00003 0.00011 -0.00013 -0.00002 2.04757 A1 1.55219 0.00006 -0.00026 0.00036 0.00010 1.55229 A2 1.87167 -0.00006 0.00001 -0.00032 -0.00031 1.87136 A3 1.79408 0.00004 -0.00022 0.00044 0.00022 1.79430 A4 1.79375 -0.00002 -0.00020 0.00032 0.00011 1.79386 A5 1.91071 0.00000 -0.00003 -0.00005 -0.00008 1.91064 A6 2.09626 -0.00010 0.00002 -0.00012 -0.00009 2.09617 A7 2.27617 0.00010 0.00000 0.00017 0.00017 2.27634 A8 1.95008 0.00001 0.00001 0.00003 0.00003 1.95011 A9 2.00049 -0.00000 0.00029 -0.00046 -0.00018 2.00032 A10 2.15802 0.00002 -0.00024 0.00036 0.00011 2.15813 A11 2.12468 -0.00002 -0.00004 0.00010 0.00006 2.12474 A12 1.92571 -0.00002 0.00016 -0.00024 -0.00008 1.92563 A13 2.21562 0.00002 -0.00025 0.00028 0.00004 2.21566 A14 2.14181 0.00000 0.00008 -0.00004 0.00005 2.14186 A15 1.92718 -0.00004 -0.00016 0.00013 -0.00003 1.92715 A16 1.88652 0.00002 -0.00000 0.00005 0.00005 1.88657 A17 1.90253 0.00002 -0.00014 0.00017 0.00004 1.90257 A18 1.95906 0.00004 -0.00010 0.00024 0.00014 1.95921 A19 1.87501 -0.00003 0.00025 -0.00043 -0.00018 1.87482 A20 1.91303 -0.00001 0.00015 -0.00016 -0.00002 1.91302 A21 1.97869 -0.00004 -0.00024 0.00012 -0.00011 1.97858 A22 2.01202 -0.00001 0.00018 -0.00018 -0.00001 2.01201 A23 1.99993 -0.00001 0.00032 -0.00039 -0.00007 1.99986 A24 2.11866 0.00005 -0.00014 0.00015 0.00001 2.11867 A25 2.10433 0.00005 0.00000 0.00022 0.00022 2.10455 A26 2.03785 -0.00002 -0.00006 -0.00009 -0.00016 2.03769 A27 2.14601 0.00001 -0.00003 0.00011 0.00007 2.14609 A28 1.94314 0.00001 0.00011 0.00000 0.00011 1.94325 A29 2.07713 -0.00002 0.00003 -0.00010 -0.00006 2.07706 A30 2.10529 0.00001 -0.00007 0.00006 -0.00001 2.10528 A31 2.10088 0.00003 -0.00017 0.00022 0.00005 2.10092 A32 2.08441 -0.00002 0.00020 -0.00021 -0.00001 2.08441 A33 2.09781 -0.00001 -0.00003 -0.00001 -0.00004 2.09776 A34 2.11191 0.00005 -0.00011 0.00023 0.00012 2.11203 A35 2.07455 0.00000 -0.00005 0.00003 -0.00002 2.07452 A36 2.07950 -0.00005 0.00011 -0.00020 -0.00009 2.07941 A37 2.00450 0.00002 0.00037 -0.00014 0.00023 2.00473 A38 2.06991 -0.00003 -0.00014 -0.00002 -0.00016 2.06976 A39 2.18557 0.00001 -0.00026 0.00025 -0.00001 2.18556 A40 2.17418 -0.00001 -0.00044 0.00023 -0.00021 2.17397 A41 2.06449 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-0.00000 2.08669 A60 2.07864 0.00001 -0.00012 0.00014 0.00002 2.07866 A61 2.10702 -0.00001 0.00008 -0.00009 -0.00001 2.10701 A62 2.09927 0.00001 -0.00014 0.00013 -0.00001 2.09927 A63 2.07685 -0.00000 0.00006 -0.00004 0.00002 2.07687 A64 2.08821 -0.00002 0.00013 -0.00012 0.00001 2.08821 A65 2.10400 -0.00000 0.00010 -0.00010 0.00000 2.10400 A66 2.09097 0.00002 -0.00023 0.00022 -0.00001 2.09096 A67 2.09759 0.00003 -0.00029 0.00027 -0.00001 2.09757 A68 2.09166 -0.00006 0.00011 -0.00015 -0.00004 2.09162 A69 2.09394 0.00003 0.00018 -0.00013 0.00005 2.09399 A70 2.08937 -0.00001 0.00019 -0.00016 0.00003 2.08940 A71 2.09041 0.00001 -0.00022 0.00020 -0.00002 2.09039 A72 2.10340 -0.00000 0.00003 -0.00004 -0.00001 2.10339 A73 2.10553 -0.00002 0.00000 -0.00004 -0.00004 2.10549 A74 2.07576 0.00002 -0.00017 0.00019 0.00002 2.07578 A75 2.10190 -0.00000 0.00017 -0.00015 0.00002 2.10192 A76 3.13897 0.00018 0.00119 0.00118 0.00237 3.14134 A77 3.14207 -0.00002 -0.00028 0.00006 -0.00022 3.14185 D1 0.01107 -0.00001 -0.00014 0.00014 -0.00000 0.01106 D2 3.14077 -0.00001 0.00015 -0.00034 -0.00019 3.14059 D3 -0.01241 0.00001 0.00010 -0.00006 0.00003 -0.01238 D4 3.12502 0.00000 -0.00008 0.00006 -0.00002 3.12500 D5 -0.87509 -0.00001 -0.00041 -0.00010 -0.00051 -0.87559 D6 1.67769 0.00000 -0.00076 0.00010 -0.00066 1.67703 D7 2.89823 -0.00003 -0.00052 -0.00011 -0.00064 2.89760 D8 -0.00779 0.00001 0.00027 -0.00032 -0.00005 -0.00785 D9 3.13400 -0.00000 0.00002 -0.00002 0.00000 3.13400 D10 0.00716 -0.00001 -0.00017 0.00020 0.00003 0.00719 D11 -3.12479 -0.00001 0.00060 -0.00054 0.00006 -3.12474 D12 -0.00029 0.00000 0.00014 -0.00017 -0.00003 -0.00032 D13 3.13321 0.00001 -0.00015 0.00041 0.00026 3.13347 D14 0.00512 -0.00001 -0.00026 0.00031 0.00005 0.00517 D15 -3.13668 0.00000 -0.00001 0.00001 -0.00000 -3.13668 D16 -0.00459 0.00000 0.00002 -0.00002 0.00000 -0.00459 D17 3.12784 0.00000 -0.00071 0.00068 -0.00003 3.12782 D18 -3.13699 -0.00001 0.00035 -0.00068 -0.00033 -3.13732 D19 -0.00455 -0.00000 -0.00038 0.00002 -0.00035 -0.00491 D20 -0.85740 0.00002 0.00064 -0.00044 0.00020 -0.85720 D21 -3.00647 -0.00001 0.00086 -0.00085 0.00001 -3.00646 D22 1.19850 -0.00002 0.00077 -0.00079 -0.00002 1.19848 D23 2.27418 0.00003 0.00028 0.00027 0.00056 2.27473 D24 0.12510 0.00000 0.00051 -0.00014 0.00037 0.12547 D25 -1.95311 -0.00001 0.00041 -0.00007 0.00034 -1.95278 D26 -0.00641 0.00001 0.00015 -0.00017 -0.00002 -0.00644 D27 -3.13684 0.00001 -0.00013 0.00028 0.00015 -3.13668 D28 -0.00357 0.00000 -0.00007 0.00012 0.00005 -0.00352 D29 -3.13768 -0.00000 0.00001 -0.00002 -0.00001 -3.13769 D30 1.18994 -0.00002 -0.00009 -0.00000 -0.00009 1.18985 D31 -1.32270 -0.00000 0.00018 -0.00009 0.00009 -1.32261 D32 -2.62508 -0.00003 0.00016 -0.00023 -0.00007 -2.62516 D33 -2.98698 -0.00000 -0.00027 0.00032 0.00005 -2.98693 D34 0.78356 0.00002 -0.00000 0.00023 0.00023 0.78379 D35 -0.51882 -0.00001 -0.00002 0.00009 0.00007 -0.51875 D36 -0.88280 -0.00001 0.00002 -0.00003 -0.00000 -0.88280 D37 2.88774 0.00001 0.00029 -0.00011 0.00017 2.88792 D38 1.58536 -0.00001 0.00026 -0.00025 0.00001 1.58537 D39 -0.04427 0.00001 0.00028 -0.00033 -0.00006 -0.04432 D40 -2.56353 0.00000 0.00022 -0.00036 -0.00014 -2.56366 D41 2.45729 -0.00002 -0.00013 -0.00014 -0.00027 2.45701 D42 -0.06197 -0.00003 -0.00019 -0.00017 -0.00036 -0.06233 D43 0.07354 -0.00001 -0.00006 -0.00010 -0.00015 0.07339 D44 2.66151 -0.00001 0.00026 -0.00035 -0.00009 2.66143 D45 -2.38702 0.00000 -0.00010 -0.00005 -0.00016 -2.38718 D46 0.20095 0.00001 0.00022 -0.00030 -0.00009 0.20086 D47 -2.89368 0.00000 0.00024 0.00020 0.00044 -2.89325 D48 0.26246 0.00001 0.00042 0.00017 0.00060 0.26306 D49 -0.30493 0.00001 0.00025 0.00026 0.00051 -0.30442 D50 2.85121 0.00001 0.00043 0.00024 0.00067 2.85188 D51 2.26671 0.00001 0.00034 0.00022 0.00056 2.26727 D52 -0.86033 0.00001 0.00052 0.00020 0.00072 -0.85961 D53 0.10732 -0.00003 -0.00007 -0.00084 -0.00091 0.10641 D54 3.08960 -0.00002 -0.00006 -0.00047 -0.00053 3.08907 D55 -2.44135 -0.00002 -0.00008 -0.00083 -0.00091 -2.44225 D56 0.54093 -0.00001 -0.00006 -0.00046 -0.00053 0.54040 D57 1.28066 -0.00001 -0.00021 -0.00074 -0.00094 1.27972 D58 -2.02025 0.00000 -0.00020 -0.00037 -0.00056 -2.02081 D59 -0.19045 -0.00000 -0.00037 0.00027 -0.00011 -0.19055 D60 -2.54769 -0.00001 0.00013 -0.00031 -0.00018 -2.54787 D61 2.32740 -0.00001 -0.00021 0.00020 -0.00001 2.32739 D62 -0.02984 -0.00001 0.00029 -0.00038 -0.00008 -0.02992 D63 3.13847 -0.00001 0.00039 -0.00059 -0.00020 3.13827 D64 -0.20371 -0.00001 0.00005 -0.00022 -0.00018 -0.20389 D65 -0.01778 -0.00001 0.00021 -0.00057 -0.00036 -0.01815 D66 2.92322 -0.00001 -0.00013 -0.00020 -0.00034 2.92288 D67 -2.82243 0.00001 -0.00068 0.00064 -0.00004 -2.82247 D68 0.53679 -0.00000 -0.00049 0.00016 -0.00033 0.53646 D69 0.51543 0.00000 -0.00034 0.00026 -0.00008 0.51535 D70 -2.40854 -0.00001 -0.00015 -0.00022 -0.00038 -2.40891 D71 -0.28089 -0.00002 0.00052 -0.00051 0.00001 -0.28088 D72 2.62650 -0.00001 0.00035 -0.00004 0.00031 2.62681 D73 2.71775 0.00002 -0.00027 0.00095 0.00068 2.71843 D74 -0.25746 0.00001 -0.00030 0.00059 0.00029 -0.25716 D75 -0.14581 0.00001 0.00045 0.00020 0.00065 -0.14516 D76 2.98324 0.00001 0.00076 -0.00030 0.00046 2.98370 D77 1.17039 -0.00000 0.00061 -0.00007 0.00054 1.17093 D78 -1.98374 -0.00000 0.00092 -0.00058 0.00035 -1.98339 D79 -2.75813 0.00001 0.00008 0.00053 0.00060 -2.75753 D80 0.37093 0.00000 0.00039 0.00002 0.00040 0.37133 D81 0.01185 -0.00001 -0.00004 -0.00002 -0.00005 0.01179 D82 -3.13790 -0.00000 -0.00013 0.00013 0.00001 -3.13789 D83 -3.12514 -0.00000 0.00015 -0.00015 -0.00000 -3.12514 D84 0.00830 0.00000 0.00007 -0.00000 0.00006 0.00837 D85 -3.01055 0.00001 0.00017 0.00017 0.00034 -3.01021 D86 0.13174 0.00001 0.00016 0.00020 0.00037 0.13210 D87 0.13954 0.00000 0.00026 0.00001 0.00027 0.13981 D88 -3.00136 0.00000 0.00026 0.00004 0.00030 -3.00106 D89 -3.13366 0.00000 -0.00005 0.00009 0.00004 -3.13361 D90 0.01798 0.00000 0.00006 -0.00004 0.00002 0.01800 D91 0.00725 0.00000 -0.00004 0.00006 0.00002 0.00726 D92 -3.12430 -0.00000 0.00007 -0.00007 -0.00000 -3.12430 D93 3.13511 -0.00000 0.00004 -0.00008 -0.00004 3.13507 D94 -0.00525 -0.00000 0.00002 -0.00006 -0.00004 -0.00529 D95 -0.00581 -0.00000 0.00003 -0.00004 -0.00001 -0.00582 D96 3.13702 -0.00000 0.00001 -0.00003 -0.00001 3.13700 D97 -0.00373 -0.00000 -0.00000 0.00000 0.00000 -0.00373 D98 -3.14050 -0.00000 0.00008 -0.00009 -0.00001 -3.14051 D99 3.12795 0.00000 -0.00011 0.00014 0.00002 3.12797 D100 -0.00882 0.00000 -0.00003 0.00004 0.00001 -0.00881 D101 -0.00130 -0.00000 0.00006 -0.00009 -0.00003 -0.00132 D102 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D103 3.13550 -0.00000 -0.00002 0.00001 -0.00001 3.13549 D104 -0.00330 0.00000 -0.00007 0.00009 0.00002 -0.00328 D105 0.00271 0.00000 -0.00007 0.00010 0.00003 0.00274 D106 -3.14010 0.00000 -0.00004 0.00005 0.00001 -3.14010 D107 3.14151 -0.00000 -0.00002 0.00002 0.00000 3.14151 D108 -0.00130 -0.00000 0.00002 -0.00004 -0.00002 -0.00133 D109 0.00088 -0.00000 0.00003 -0.00004 -0.00001 0.00087 D110 3.14123 -0.00000 0.00004 -0.00005 -0.00001 3.14122 D111 -3.13948 0.00000 -0.00000 0.00002 0.00001 -3.13946 D112 0.00087 0.00000 0.00001 0.00000 0.00002 0.00088 Item Value Threshold Converged? Maximum Force 0.000176 0.000002 NO RMS Force 0.000032 0.000001 NO Maximum Displacement 0.003567 0.000006 NO RMS Displacement 0.000846 0.000004 NO Predicted change in Energy=-6.382123D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.580401 5.332986 7.262232 2 9 0 -1.129100 7.964673 3.822506 3 9 0 3.872030 9.621491 3.824556 4 8 0 3.100587 5.640780 4.899722 5 1 0 3.277359 5.388759 3.971374 6 7 0 5.301848 7.396722 0.962446 7 7 0 4.420126 5.997889 2.490838 8 7 0 4.969633 7.071795 3.098169 9 7 0 2.036045 7.549972 8.474146 10 7 0 -0.330000 9.375630 15.480673 11 6 0 4.641376 6.240815 1.211114 12 6 0 5.486212 7.894352 2.171450 13 6 0 4.925312 7.192529 4.546562 14 6 0 3.518111 6.946600 5.055077 15 6 0 2.405432 8.020778 4.908407 16 6 0 1.045725 7.532214 4.563527 17 6 0 0.100549 8.392073 4.140637 18 6 0 0.336428 9.824061 4.267217 19 6 0 1.625285 10.191270 4.203381 20 6 0 2.653268 9.361440 4.344519 21 6 0 3.041240 7.600037 6.285824 22 6 0 2.258686 6.937349 7.349434 23 6 0 0.954849 5.545942 8.844578 24 6 0 1.297592 6.774126 9.340016 25 6 0 0.947188 7.316347 10.666266 26 6 0 0.335422 6.518140 11.641334 27 6 0 0.003213 7.043349 12.879842 28 6 0 0.286006 8.384985 13.161383 29 6 0 0.902051 9.190834 12.198399 30 6 0 1.228912 8.655794 10.961305 31 6 0 -0.055377 8.934069 14.446388 32 1 0 4.314411 5.560109 0.438684 33 1 0 5.968514 8.827758 2.422875 34 1 0 0.816329 6.479088 4.668238 35 1 0 -0.481093 10.458741 4.603320 36 1 0 3.662883 8.394359 6.687154 37 1 0 0.373808 4.765037 9.312628 38 1 0 0.123103 5.473777 11.438940 39 1 0 -0.469303 6.422750 13.632829 40 1 0 1.119322 10.228884 12.424102 41 1 0 1.706077 9.269639 10.206624 42 1 0 5.293344 8.180122 4.814549 43 1 0 5.571199 6.427941 4.987734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.108707 0.000000 3 F 5.954868 5.268430 0.000000 4 O 2.826156 4.944808 4.194897 0.000000 5 H 3.703042 5.106307 4.276822 0.978055 0.000000 6 N 7.602334 7.061133 3.896877 4.840561 4.145374 7 N 5.592167 6.036182 3.899962 2.769735 1.966963 8 N 5.643560 6.206161 2.869376 2.964242 2.541435 9 N 2.567368 5.641620 5.411166 4.189841 5.146519 10 N 9.356035 11.770396 12.392843 11.733480 12.703234 11 C 6.841765 6.564255 4.341767 4.042264 3.194617 12 C 6.908836 6.818598 2.884675 4.267700 3.794306 13 C 4.692674 6.146248 2.744185 2.421212 2.510015 14 C 3.351119 4.914496 2.965549 1.379720 1.912915 15 C 3.666796 3.698005 2.426504 2.479457 2.926741 16 C 3.522143 2.337947 3.591539 2.813007 3.150434 17 C 4.614361 1.340118 3.979377 4.140779 4.375004 18 C 5.539616 2.408914 3.568959 5.053759 5.329963 19 C 5.741211 3.562224 2.348620 4.834083 5.084022 20 C 5.088471 4.065681 1.350322 3.788358 4.038679 21 C 2.868265 4.857224 3.291553 2.400727 3.209701 22 C 1.744035 4.997170 4.715110 2.896718 3.853195 23 C 1.714785 5.950992 7.093706 4.491667 5.400637 24 C 2.544416 6.144034 6.719785 4.924579 5.887362 25 C 3.990254 7.181110 7.789568 6.379473 7.346214 26 C 4.704370 8.085256 9.123618 7.339294 8.292091 27 C 6.080329 9.174219 10.179035 8.674286 9.634235 28 C 6.766842 9.454831 10.077939 9.149185 10.118391 29 C 6.301500 8.705437 8.895363 8.408753 9.369194 30 C 4.984751 7.549856 7.671494 7.023978 7.983031 31 C 8.200955 10.721916 11.345500 10.580392 11.549989 32 H 7.354400 6.845728 5.306096 4.623930 3.685748 33 H 7.408667 7.285603 2.643854 4.951425 4.633236 34 H 2.937032 2.589772 4.463609 2.444213 2.780486 35 H 6.131308 2.692575 4.500793 6.010743 6.342715 36 H 3.746926 5.599459 3.121548 3.330659 4.069118 37 H 2.445927 6.529766 8.120445 5.260797 6.111353 38 H 4.425882 8.110650 9.446524 7.187118 8.106855 39 H 6.780367 9.952653 11.192914 9.466929 10.413948 40 H 7.129329 9.174394 9.049780 9.032852 9.976600 41 H 4.917568 7.106204 6.748773 6.578487 7.510559 42 H 5.280462 6.502180 2.253389 3.356143 3.544975 43 H 4.722154 6.972325 3.799857 2.594474 2.715620 6 7 8 9 10 6 N 0.000000 7 N 2.251699 0.000000 8 N 2.185694 1.350586 0.000000 9 N 8.192350 6.625163 6.142941 0.000000 10 N 15.697539 14.237579 13.664559 7.617258 0.000000 11 C 1.354320 1.321233 2.087883 7.826447 15.432497 12 C 1.320347 2.198891 1.342484 7.193485 14.599929 13 C 3.609621 2.430716 1.454092 4.888921 12.326355 14 C 4.487089 2.879064 2.439689 3.774998 11.375464 15 C 4.934499 3.741085 3.279124 3.615605 11.004137 16 C 5.576803 4.246973 4.213824 4.034103 11.156831 17 C 6.176174 5.206985 5.151490 4.820226 11.390750 18 C 6.439634 5.871262 5.514366 5.075276 11.242189 19 C 5.641832 5.322441 4.705027 5.038314 11.474568 20 C 4.723719 4.227458 3.487322 4.551505 11.528834 21 C 5.787058 4.343976 3.762829 2.408667 9.953052 22 C 7.089815 5.400034 5.043864 1.299943 8.874884 23 C 9.189657 7.251374 7.174116 2.307020 7.768855 24 C 9.306201 7.567299 7.247975 1.377309 6.864732 25 C 10.636430 8.979824 8.574144 2.458776 5.389840 26 C 11.809994 10.034294 9.734892 3.740037 4.832035 27 C 13.047020 11.337262 10.970290 4.878445 3.509258 28 C 13.226845 11.689727 11.177169 5.072482 2.596141 29 C 12.199332 10.807798 10.190669 4.224740 3.510759 30 C 10.869740 9.433828 8.850477 2.839061 4.834569 31 C 14.590407 13.099101 12.549934 6.477456 1.157645 32 H 2.150001 2.100990 3.128477 8.585986 16.198462 33 H 2.150619 3.226497 2.130068 7.329047 14.507844 34 H 5.890232 4.237921 4.479548 4.137563 11.252234 35 H 7.488280 6.955841 6.591456 5.457125 10.932190 36 H 6.037696 4.891376 4.041978 2.559869 9.707316 37 H 10.046735 8.026795 8.066117 3.349917 7.732897 38 H 11.843734 9.940203 9.778086 4.093890 5.636078 39 H 13.956841 12.175015 11.873599 5.844605 3.486177 40 H 12.525344 11.290101 10.571903 4.859949 3.488725 41 H 10.094168 8.809300 8.124743 2.463253 5.654417 42 H 3.930965 3.305190 2.068607 4.939609 12.116825 43 H 4.148980 2.782878 2.084919 5.090318 12.394143 11 12 13 14 15 11 C 0.000000 12 C 2.090497 0.000000 13 C 3.480171 2.539355 0.000000 14 C 4.066437 3.617591 1.516339 0.000000 15 C 4.673081 4.122878 2.677074 1.553520 0.000000 16 C 5.082823 5.056788 3.894467 2.587906 1.485409 17 C 5.816280 5.755935 4.988187 3.821691 2.457603 18 C 6.380596 5.885261 5.297250 4.361607 2.818463 19 C 5.801427 4.930652 4.472180 3.851760 2.411789 20 C 4.848619 3.860072 3.147568 2.661635 1.475387 21 C 5.491866 4.795058 2.596309 1.472794 1.574342 22 C 6.621279 6.176107 3.877125 2.617309 2.674690 23 C 8.505475 8.401126 6.078550 4.784608 4.870569 24 C 8.805927 8.377815 6.025995 4.829198 4.735041 25 C 10.208020 9.648768 7.300107 6.183186 5.981274 26 C 11.287499 10.867535 8.476891 7.327473 7.202442 27 C 12.582361 12.060561 9.679507 8.578508 8.382708 28 C 12.898668 12.168053 9.856990 8.844640 8.528554 29 C 11.975207 11.101131 8.873018 7.931418 7.534797 30 C 10.608640 9.796221 7.546750 6.560891 6.198792 31 C 14.299845 13.507935 11.218145 10.242878 9.892561 32 H 1.080238 3.134371 4.462360 4.885441 5.447707 33 H 3.149910 1.080313 2.876159 4.058537 4.418669 34 H 5.161343 5.481307 4.172234 2.769086 2.227046 35 H 7.452358 6.935330 6.316690 5.341615 3.790616 36 H 5.965083 4.895520 2.760481 2.186467 2.210133 37 H 9.274944 9.323396 7.023125 5.724735 5.841619 38 H 11.207656 10.977636 8.574391 7.378955 7.371845 39 H 13.433210 12.999884 10.595031 9.473738 9.323805 40 H 12.411312 11.385809 9.260705 8.416062 7.938230 41 H 9.935238 8.985815 6.834776 5.934510 5.488156 42 H 4.143756 2.665490 1.087476 2.175059 2.893827 43 H 3.893899 3.176325 1.093800 2.118659 3.544786 16 17 18 19 20 16 C 0.000000 17 C 1.345938 0.000000 18 C 2.417326 1.456795 0.000000 19 C 2.745209 2.359209 1.341667 0.000000 20 C 2.445041 2.738177 2.363840 1.328640 0.000000 21 C 2.636851 3.725159 4.041913 3.613306 2.649854 22 C 3.096194 4.131605 4.639854 4.570213 3.880905 23 C 4.720268 5.563933 6.295791 6.600701 6.139477 24 C 4.842828 5.575321 5.996602 6.178129 5.786799 25 C 6.107350 6.667669 6.899962 7.105904 6.859853 26 C 7.185279 7.734808 8.081257 8.395164 8.167023 27 C 8.395648 8.843203 9.056528 9.371312 9.232988 28 C 8.673380 9.022655 9.009976 9.235915 9.181203 29 C 7.814277 8.136827 7.976500 8.089761 8.048558 30 C 6.498273 6.918400 6.853626 6.941493 6.805040 31 C 10.042338 10.321171 10.225513 10.455829 10.467433 32 H 5.620306 6.283399 6.975909 6.546143 5.697812 33 H 5.522199 6.129725 6.009543 4.888047 3.868901 34 H 1.082895 2.109553 3.402936 3.827636 3.433233 35 H 3.301108 2.196247 1.088174 2.160630 3.330955 36 H 3.478879 4.378924 4.354934 3.681008 2.728096 37 H 5.537391 6.322939 7.145019 7.557420 7.141776 38 H 7.236000 7.860164 8.390714 8.767246 8.476229 39 H 9.261666 9.711059 9.996639 10.368390 10.230300 40 H 8.310601 8.545617 8.204363 8.236362 8.269529 41 H 5.941317 6.335932 6.120447 6.074113 5.938844 42 H 4.304075 5.240629 5.251012 4.227634 2.930263 43 H 4.677531 5.873959 6.281370 5.508910 4.187298 21 22 23 24 25 21 C 0.000000 22 C 1.477435 0.000000 23 C 3.888387 2.423110 0.000000 24 C 3.612552 2.216475 1.367979 0.000000 25 C 4.863518 3.586786 2.540263 1.475033 0.000000 26 C 6.097003 4.721767 3.025013 2.507462 1.400768 27 C 7.281523 5.973592 4.408082 3.778659 2.421887 28 C 7.448542 6.306019 5.209829 4.268609 2.793701 29 C 6.485777 5.516440 4.953396 3.763945 2.421399 30 C 5.124381 4.130266 3.771846 2.484747 1.400191 31 C 8.829693 7.727129 6.624215 5.707093 4.232196 32 H 6.322287 7.340385 9.052398 9.476747 10.909903 33 H 4.999861 6.450384 8.783247 8.595450 9.769932 34 H 2.970410 3.078832 4.281561 4.705759 6.057595 35 H 4.838371 5.239059 6.647239 6.259106 6.976671 36 H 1.085566 2.129146 4.483459 3.906077 4.936642 37 H 4.930919 3.482217 1.080043 2.211462 2.944534 38 H 6.292147 4.840126 2.725385 2.734193 2.161298 39 H 8.227296 6.869337 5.071917 4.655494 3.406679 40 H 6.948602 6.155048 5.896608 4.634514 3.406243 41 H 4.465748 3.729408 4.035521 2.673098 2.145351 42 H 2.751930 4.144789 6.480939 6.198606 7.340147 43 H 3.075636 4.099983 6.079791 6.109494 7.376751 26 27 28 29 30 26 C 0.000000 27 C 1.385680 0.000000 28 C 2.407925 1.399723 0.000000 29 C 2.788312 2.425689 1.398658 0.000000 30 C 2.414608 2.789821 2.408891 1.386906 0.000000 31 C 3.722601 2.456078 1.438496 2.456838 3.724599 32 H 11.926841 13.250239 13.640933 12.771736 11.394258 33 H 11.047446 12.170336 12.157406 11.016430 9.767199 34 H 6.989768 8.271032 8.720504 8.004013 6.671653 35 H 8.107323 8.966620 8.839081 7.823420 6.826325 36 H 6.255885 7.319002 7.301988 6.215334 4.925538 37 H 2.915084 4.248889 5.284378 5.309839 4.311303 38 H 1.084775 2.134040 3.386515 3.872990 3.402379 39 H 2.150054 1.084160 2.154789 3.405949 3.873947 40 H 3.872577 3.406029 2.153593 1.084296 2.150906 41 H 3.392320 3.873268 3.395558 2.149380 1.083528 42 H 8.599312 9.712193 9.735761 8.650216 7.384340 43 H 8.467106 9.678148 9.928335 9.023757 7.713775 31 32 33 34 35 31 C 0.000000 32 H 15.056374 0.000000 33 H 13.448547 4.165405 0.000000 34 H 10.119239 5.565090 6.091216 0.000000 35 H 9.969546 8.021075 7.000848 4.186306 0.000000 36 H 8.621047 6.892085 4.867016 3.980848 5.077064 37 H 6.627255 9.742041 9.760898 4.970327 7.438193 38 H 4.588052 11.772006 11.256440 6.879943 8.481782 39 H 2.672065 14.061064 13.148864 9.056484 9.890470 40 H 2.673220 13.253539 11.202784 8.620104 7.986163 41 H 4.603360 10.769246 8.885403 6.265185 6.131451 42 H 11.043078 5.193358 2.568149 4.791511 6.211348 43 H 11.287389 4.798594 3.534895 4.765866 7.281852 36 37 38 39 40 36 H 0.000000 37 H 5.557257 0.000000 38 H 6.606005 2.255297 0.000000 39 H 8.318930 4.703508 2.462650 0.000000 40 H 6.538177 6.331721 4.957222 4.297837 0.000000 41 H 4.120907 4.781799 4.293364 4.957412 2.486291 42 H 2.492178 7.489817 8.828264 10.679818 8.917690 43 H 3.224360 6.962961 8.497660 10.546343 9.463929 41 42 43 41 H 0.000000 42 H 6.567344 0.000000 43 H 7.088810 1.782507 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): 0.3253993 0.0636651 0.0617238 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 2864.5424044232 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92193.chk" B after Tr= 0.000128 0.000235 -0.000028 Rot= 1.000000 -0.000002 0.000009 0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2126. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2328 1842. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2126. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2768 1242. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430572 A.U. after 7 cycles NFock= 7 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 -0.000030822 -0.000033350 0.000014964 2 9 0.000055009 0.000020474 0.000011812 3 9 0.000041897 -0.000006110 0.000005945 4 8 0.000017577 -0.000101387 -0.000130281 5 1 -0.000019540 0.000028194 0.000095364 6 7 0.000015088 0.000081192 -0.000024173 7 7 -0.000046891 -0.000064846 0.000011645 8 7 -0.000014704 0.000070123 -0.000015317 9 7 0.000015299 0.000029928 -0.000037762 10 7 -0.000019147 0.000003294 0.000038334 11 6 0.000030247 -0.000009541 0.000069682 12 6 0.000009822 -0.000007792 -0.000076905 13 6 0.000056162 -0.000040759 -0.000009004 14 6 0.000003035 0.000122191 0.000034069 15 6 -0.000009839 -0.000048138 0.000042406 16 6 0.000059776 0.000028499 0.000018834 17 6 -0.000118223 -0.000047838 -0.000060564 18 6 -0.000016264 0.000016513 0.000040012 19 6 0.000041116 -0.000001342 -0.000067408 20 6 -0.000065237 0.000005923 0.000033852 21 6 0.000018713 0.000004756 -0.000055429 22 6 0.000009080 0.000059913 0.000022138 23 6 -0.000006017 -0.000050861 -0.000008550 24 6 -0.000021171 -0.000028946 0.000027387 25 6 -0.000007424 -0.000028920 -0.000018273 26 6 -0.000012983 -0.000043394 0.000023037 27 6 -0.000014446 -0.000039038 0.000009468 28 6 -0.000018028 0.000004279 0.000034208 29 6 0.000022830 0.000030364 -0.000036284 30 6 0.000007640 0.000080220 0.000036390 31 6 0.000042534 -0.000018023 -0.000093538 32 1 0.000001720 0.000014485 0.000028523 33 1 -0.000008076 -0.000022452 0.000005220 34 1 0.000003938 0.000012007 0.000015023 35 1 -0.000002448 -0.000020239 0.000011931 36 1 -0.000003044 -0.000022099 -0.000010710 37 1 0.000011086 0.000023341 0.000005301 38 1 0.000005420 0.000020362 0.000010128 39 1 0.000006569 -0.000002917 -0.000014171 40 1 -0.000001235 -0.000009611 -0.000007287 41 1 -0.000010729 -0.000007372 0.000022242 42 1 0.000008299 -0.000021890 0.000000143 43 1 -0.000036587 0.000020807 -0.000002402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130281 RMS 0.000038742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101449 RMS 0.000021141 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= -5.04D-07 DEPred=-6.38D-07 R= 7.90D-01 Trust test= 7.90D-01 RLast= 4.23D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00325 0.00996 0.01073 0.01095 0.01158 Eigenvalues --- 0.01445 0.01565 0.01588 0.01635 0.01716 Eigenvalues --- 0.01785 0.01812 0.01859 0.01926 0.02082 Eigenvalues --- 0.02091 0.02100 0.02147 0.02152 0.02159 Eigenvalues --- 0.02182 0.02183 0.02206 0.02211 0.02214 Eigenvalues --- 0.02334 0.02370 0.02397 0.02484 0.02511 Eigenvalues --- 0.02554 0.02598 0.02680 0.02754 0.02932 Eigenvalues --- 0.03527 0.04664 0.05685 0.05784 0.07056 Eigenvalues --- 0.07725 0.09155 0.09220 0.11112 0.12687 Eigenvalues --- 0.13586 0.15512 0.15786 0.15987 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16007 0.16159 Eigenvalues --- 0.16395 0.17707 0.17942 0.20471 0.21189 Eigenvalues --- 0.21977 0.22278 0.23000 0.23106 0.23267 Eigenvalues --- 0.23795 0.24235 0.24357 0.24498 0.24643 Eigenvalues --- 0.24959 0.24999 0.25145 0.25901 0.26207 Eigenvalues --- 0.28840 0.30042 0.30362 0.31352 0.33056 Eigenvalues --- 0.33271 0.33413 0.33995 0.34397 0.34943 Eigenvalues --- 0.34983 0.35140 0.35172 0.35260 0.35294 Eigenvalues --- 0.35389 0.35437 0.35547 0.35577 0.35667 Eigenvalues --- 0.35912 0.35945 0.36874 0.39451 0.41642 Eigenvalues --- 0.42291 0.42483 0.42684 0.45717 0.46159 Eigenvalues --- 0.46659 0.47471 0.47875 0.48138 0.49257 Eigenvalues --- 0.49853 0.51638 0.52178 0.52441 0.54502 Eigenvalues --- 0.54994 0.56016 0.57504 0.58632 0.60566 Eigenvalues --- 0.63788 0.64989 1.29803 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.73743114D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41796 -0.04917 -0.24493 -0.18190 -0.05339 RFO-DIIS coefs: 0.02722 0.08137 0.00284 Iteration 1 RMS(Cart)= 0.00116485 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29575 0.00006 -0.00007 0.00016 0.00009 3.29584 R2 3.24047 -0.00001 0.00007 -0.00007 0.00000 3.24048 R3 2.53246 -0.00006 -0.00023 0.00009 -0.00014 2.53231 R4 2.55174 0.00004 0.00023 -0.00010 0.00013 2.55187 R5 1.84826 -0.00010 0.00059 -0.00054 0.00006 1.84832 R6 2.60729 0.00008 0.00003 0.00007 0.00010 2.60739 R7 2.55929 0.00005 -0.00013 0.00014 0.00001 2.55930 R8 2.49509 -0.00005 -0.00014 0.00004 -0.00011 2.49499 R9 2.55224 -0.00000 0.00029 -0.00021 0.00008 2.55232 R10 2.49677 -0.00003 -0.00002 -0.00001 -0.00003 2.49674 R11 2.53693 0.00003 0.00010 -0.00002 0.00008 2.53701 R12 2.74784 -0.00001 -0.00014 0.00011 -0.00003 2.74780 R13 2.45654 -0.00000 -0.00011 0.00007 -0.00004 2.45650 R14 2.60274 0.00005 0.00005 0.00005 0.00010 2.60283 R15 2.18763 0.00004 -0.00004 0.00005 0.00001 2.18764 R16 2.04135 -0.00003 0.00008 -0.00012 -0.00004 2.04131 R17 2.04150 -0.00002 0.00007 -0.00010 -0.00003 2.04147 R18 2.86547 0.00002 0.00008 0.00001 0.00009 2.86556 R19 2.05503 -0.00002 0.00003 -0.00006 -0.00003 2.05500 R20 2.06698 -0.00004 0.00007 -0.00013 -0.00006 2.06693 R21 2.93573 -0.00002 -0.00004 0.00003 -0.00001 2.93572 R22 2.78318 -0.00000 -0.00009 0.00001 -0.00008 2.78310 R23 2.80702 -0.00004 -0.00011 -0.00004 -0.00015 2.80686 R24 2.78808 -0.00002 0.00001 -0.00010 -0.00009 2.78799 R25 2.97507 -0.00004 0.00017 -0.00013 0.00004 2.97511 R26 2.54345 0.00003 0.00009 -0.00001 0.00007 2.54353 R27 2.04638 -0.00001 0.00005 -0.00007 -0.00001 2.04636 R28 2.75294 0.00002 -0.00014 0.00006 -0.00009 2.75286 R29 2.53538 0.00004 0.00001 0.00010 0.00011 2.53549 R30 2.05635 -0.00001 0.00010 -0.00008 0.00003 2.05638 R31 2.51077 -0.00001 -0.00001 0.00006 0.00005 2.51081 R32 2.79195 0.00003 -0.00002 0.00007 0.00005 2.79199 R33 2.05142 -0.00002 0.00006 -0.00009 -0.00003 2.05139 R34 2.58511 0.00001 -0.00003 0.00003 0.00001 2.58511 R35 2.04098 -0.00002 0.00008 -0.00009 -0.00002 2.04097 R36 2.78741 0.00000 -0.00007 0.00006 -0.00001 2.78740 R37 2.64707 0.00003 -0.00005 0.00008 0.00003 2.64710 R38 2.64598 0.00006 0.00005 0.00007 0.00013 2.64610 R39 2.61856 -0.00002 -0.00009 0.00002 -0.00008 2.61848 R40 2.04993 -0.00002 0.00009 -0.00011 -0.00002 2.04991 R41 2.64509 0.00003 0.00004 0.00002 0.00006 2.64515 R42 2.04877 -0.00001 0.00007 -0.00007 -0.00000 2.04876 R43 2.64308 0.00002 0.00002 0.00002 0.00004 2.64312 R44 2.71836 -0.00006 -0.00000 -0.00011 -0.00011 2.71825 R45 2.62087 -0.00005 -0.00008 -0.00003 -0.00011 2.62076 R46 2.04902 -0.00001 0.00008 -0.00007 0.00001 2.04903 R47 2.04757 -0.00002 0.00003 -0.00007 -0.00004 2.04753 A1 1.55229 0.00002 0.00007 -0.00001 0.00007 1.55236 A2 1.87136 -0.00000 -0.00032 0.00013 -0.00018 1.87118 A3 1.79430 -0.00004 0.00055 -0.00053 0.00002 1.79432 A4 1.79386 -0.00005 0.00031 -0.00038 -0.00008 1.79379 A5 1.91064 0.00002 -0.00017 0.00019 0.00001 1.91065 A6 2.09617 -0.00007 -0.00007 -0.00014 -0.00022 2.09596 A7 2.27634 0.00005 0.00024 -0.00004 0.00020 2.27655 A8 1.95011 -0.00000 0.00009 -0.00007 0.00002 1.95013 A9 2.00032 0.00006 -0.00047 0.00053 0.00006 2.00038 A10 2.15813 -0.00002 0.00021 -0.00019 0.00002 2.15815 A11 2.12474 -0.00004 0.00025 -0.00034 -0.00008 2.12466 A12 1.92563 0.00001 -0.00022 0.00020 -0.00002 1.92561 A13 2.21566 0.00001 0.00004 -0.00001 0.00003 2.21569 A14 2.14186 -0.00002 0.00018 -0.00019 -0.00002 2.14184 A15 1.92715 -0.00004 -0.00027 0.00006 -0.00020 1.92695 A16 1.88657 0.00001 0.00008 -0.00001 0.00007 1.88664 A17 1.90257 0.00003 0.00001 0.00011 0.00012 1.90269 A18 1.95921 0.00003 0.00017 0.00002 0.00019 1.95939 A19 1.87482 -0.00001 -0.00006 -0.00011 -0.00018 1.87464 A20 1.91302 -0.00001 0.00007 -0.00006 0.00001 1.91302 A21 1.97858 -0.00003 -0.00028 0.00007 -0.00021 1.97837 A22 2.01201 -0.00000 -0.00012 0.00004 -0.00008 2.01194 A23 1.99986 0.00001 0.00021 -0.00003 0.00018 2.00004 A24 2.11867 0.00003 0.00015 -0.00014 0.00001 2.11868 A25 2.10455 0.00002 0.00015 0.00007 0.00022 2.10477 A26 2.03769 0.00001 -0.00024 0.00009 -0.00016 2.03754 A27 2.14609 -0.00002 0.00010 -0.00015 -0.00005 2.14604 A28 1.94325 0.00000 0.00016 -0.00005 0.00011 1.94336 A29 2.07706 -0.00000 -0.00016 0.00012 -0.00004 2.07702 A30 2.10528 -0.00000 0.00006 0.00002 0.00008 2.10536 A31 2.10092 0.00003 -0.00001 0.00009 0.00008 2.10100 A32 2.08441 -0.00002 0.00008 -0.00011 -0.00003 2.08437 A33 2.09776 -0.00001 -0.00007 0.00002 -0.00005 2.09771 A34 2.11203 0.00002 0.00017 -0.00006 0.00010 2.11213 A35 2.07452 0.00001 -0.00004 0.00004 0.00000 2.07452 A36 2.07941 -0.00004 -0.00012 -0.00002 -0.00014 2.07927 A37 2.00473 0.00001 0.00040 -0.00015 0.00026 2.00499 A38 2.06976 -0.00002 -0.00022 0.00003 -0.00019 2.06957 A39 2.18556 0.00001 -0.00008 0.00006 -0.00002 2.18555 A40 2.17397 -0.00001 -0.00034 0.00004 -0.00031 2.17366 A41 2.06438 -0.00003 -0.00007 -0.00012 -0.00019 2.06419 A42 2.13784 0.00002 -0.00012 0.00007 -0.00005 2.13780 A43 2.06937 0.00001 0.00021 0.00005 0.00027 2.06963 A44 2.18228 0.00003 -0.00009 0.00022 0.00013 2.18241 A45 2.03551 -0.00002 0.00013 -0.00020 -0.00006 2.03544 A46 2.13627 -0.00001 -0.00009 -0.00009 -0.00018 2.13609 A47 1.93818 0.00001 0.00002 0.00000 0.00002 1.93819 A48 1.94482 -0.00000 0.00002 0.00001 0.00003 1.94486 A49 1.99345 -0.00002 -0.00007 0.00000 -0.00006 1.99338 A50 2.19275 0.00001 -0.00006 0.00005 -0.00001 2.19273 A51 2.09693 0.00001 0.00013 -0.00005 0.00008 2.09701 A52 1.93296 -0.00001 -0.00008 0.00002 -0.00006 1.93290 A53 2.10175 0.00002 0.00022 -0.00005 0.00016 2.10191 A54 2.24847 -0.00001 -0.00013 0.00003 -0.00011 2.24837 A55 1.99587 0.00001 -0.00001 0.00005 0.00004 1.99591 A56 2.07779 0.00001 -0.00001 0.00002 0.00001 2.07780 A57 2.20950 -0.00002 0.00003 -0.00007 -0.00005 2.20945 A58 2.11783 -0.00002 0.00007 -0.00011 -0.00004 2.11780 A59 2.08669 0.00001 -0.00004 0.00006 0.00001 2.08670 A60 2.07866 0.00001 -0.00002 0.00005 0.00003 2.07869 A61 2.10701 -0.00001 0.00002 -0.00004 -0.00002 2.10699 A62 2.09927 0.00001 -0.00009 0.00010 0.00001 2.09927 A63 2.07687 -0.00000 0.00007 -0.00006 0.00001 2.07687 A64 2.08821 -0.00001 0.00010 -0.00011 -0.00001 2.08820 A65 2.10400 -0.00000 0.00005 -0.00006 -0.00001 2.10399 A66 2.09096 0.00002 -0.00014 0.00016 0.00002 2.09098 A67 2.09757 0.00003 -0.00018 0.00021 0.00003 2.09760 A68 2.09162 -0.00001 0.00007 -0.00009 -0.00002 2.09160 A69 2.09399 -0.00002 0.00012 -0.00012 -0.00001 2.09398 A70 2.08940 -0.00001 0.00015 -0.00015 -0.00000 2.08940 A71 2.09039 0.00001 -0.00016 0.00017 0.00000 2.09039 A72 2.10339 0.00000 0.00001 -0.00001 -0.00000 2.10339 A73 2.10549 -0.00000 -0.00006 0.00003 -0.00003 2.10546 A74 2.07578 0.00001 -0.00006 0.00009 0.00003 2.07580 A75 2.10192 -0.00001 0.00012 -0.00012 -0.00000 2.10192 A76 3.14134 -0.00003 0.00005 -0.00030 -0.00025 3.14109 A77 3.14185 -0.00001 0.00006 -0.00051 -0.00045 3.14140 D1 0.01106 -0.00001 -0.00001 -0.00029 -0.00030 0.01077 D2 3.14059 -0.00001 -0.00003 -0.00027 -0.00031 3.14028 D3 -0.01238 0.00001 0.00004 0.00025 0.00028 -0.01209 D4 3.12500 0.00000 -0.00003 0.00007 0.00004 3.12505 D5 -0.87559 0.00000 -0.00064 0.00027 -0.00037 -0.87596 D6 1.67703 0.00000 -0.00096 0.00017 -0.00079 1.67624 D7 2.89760 -0.00001 -0.00081 0.00010 -0.00072 2.89688 D8 -0.00785 0.00001 -0.00005 0.00042 0.00037 -0.00748 D9 3.13400 -0.00000 0.00009 -0.00012 -0.00003 3.13398 D10 0.00719 -0.00001 -0.00006 -0.00026 -0.00031 0.00688 D11 -3.12474 -0.00001 0.00052 -0.00063 -0.00011 -3.12485 D12 -0.00032 0.00000 -0.00016 0.00022 0.00006 -0.00026 D13 3.13347 0.00001 0.00006 0.00030 0.00035 3.13383 D14 0.00517 -0.00001 0.00013 -0.00040 -0.00027 0.00490 D15 -3.13668 0.00000 -0.00001 0.00013 0.00012 -3.13656 D16 -0.00459 0.00001 0.00014 0.00003 0.00017 -0.00442 D17 3.12782 0.00000 -0.00041 0.00039 -0.00002 3.12780 D18 -3.13732 0.00000 -0.00010 -0.00006 -0.00016 -3.13748 D19 -0.00491 -0.00000 -0.00065 0.00029 -0.00036 -0.00526 D20 -0.85720 0.00001 0.00035 -0.00012 0.00023 -0.85697 D21 -3.00646 -0.00000 0.00026 -0.00017 0.00008 -3.00638 D22 1.19848 -0.00002 0.00012 -0.00016 -0.00003 1.19844 D23 2.27473 0.00001 0.00062 -0.00002 0.00059 2.27533 D24 0.12547 0.00000 0.00052 -0.00007 0.00045 0.12592 D25 -1.95278 -0.00001 0.00039 -0.00006 0.00033 -1.95245 D26 -0.00644 0.00001 -0.00002 0.00024 0.00022 -0.00621 D27 -3.13668 0.00001 0.00001 0.00023 0.00023 -3.13645 D28 -0.00352 -0.00000 0.00005 -0.00004 0.00000 -0.00352 D29 -3.13769 -0.00000 -0.00006 0.00000 -0.00005 -3.13774 D30 1.18985 -0.00000 0.00039 0.00004 0.00043 1.19028 D31 -1.32261 0.00001 0.00084 0.00007 0.00091 -1.32170 D32 -2.62516 0.00000 0.00058 0.00018 0.00076 -2.62440 D33 -2.98693 -0.00000 0.00042 0.00008 0.00050 -2.98643 D34 0.78379 0.00001 0.00087 0.00011 0.00098 0.78477 D35 -0.51875 0.00000 0.00061 0.00022 0.00083 -0.51792 D36 -0.88280 -0.00000 0.00056 -0.00006 0.00050 -0.88230 D37 2.88792 0.00001 0.00101 -0.00003 0.00098 2.88890 D38 1.58537 0.00000 0.00076 0.00008 0.00083 1.58621 D39 -0.04432 0.00002 0.00042 -0.00018 0.00023 -0.04409 D40 -2.56366 0.00002 0.00033 0.00003 0.00036 -2.56330 D41 2.45701 -0.00001 -0.00009 -0.00021 -0.00031 2.45671 D42 -0.06233 0.00000 -0.00018 0.00000 -0.00017 -0.06250 D43 0.07339 -0.00001 0.00009 -0.00021 -0.00011 0.07327 D44 2.66143 -0.00001 0.00025 -0.00015 0.00010 2.66152 D45 -2.38718 -0.00000 0.00007 -0.00039 -0.00031 -2.38749 D46 0.20086 0.00000 0.00023 -0.00033 -0.00010 0.20076 D47 -2.89325 0.00002 0.00048 0.00032 0.00080 -2.89245 D48 0.26306 0.00002 0.00083 0.00013 0.00096 0.26401 D49 -0.30442 0.00000 0.00055 0.00008 0.00063 -0.30379 D50 2.85188 0.00000 0.00090 -0.00011 0.00079 2.85268 D51 2.26727 0.00000 0.00069 0.00022 0.00091 2.26818 D52 -0.85961 0.00000 0.00103 0.00003 0.00107 -0.85854 D53 0.10641 -0.00001 -0.00078 -0.00033 -0.00111 0.10530 D54 3.08907 -0.00001 -0.00059 -0.00030 -0.00089 3.08817 D55 -2.44225 -0.00001 -0.00074 -0.00016 -0.00090 -2.44315 D56 0.54040 -0.00001 -0.00054 -0.00014 -0.00068 0.53972 D57 1.27972 -0.00001 -0.00079 -0.00034 -0.00114 1.27858 D58 -2.02081 -0.00001 -0.00060 -0.00032 -0.00092 -2.02173 D59 -0.19055 -0.00001 -0.00015 -0.00026 -0.00040 -0.19096 D60 -2.54787 -0.00000 -0.00011 -0.00016 -0.00027 -2.54814 D61 2.32739 -0.00001 0.00002 -0.00012 -0.00010 2.32729 D62 -0.02992 -0.00000 0.00006 -0.00003 0.00004 -0.02989 D63 3.13827 0.00000 -0.00020 0.00012 -0.00008 3.13819 D64 -0.20389 -0.00000 -0.00015 -0.00014 -0.00029 -0.20418 D65 -0.01815 0.00000 -0.00055 0.00031 -0.00024 -0.01839 D66 2.92288 -0.00000 -0.00050 0.00005 -0.00045 2.92243 D67 -2.82247 0.00000 -0.00004 -0.00007 -0.00011 -2.82258 D68 0.53646 0.00000 -0.00053 0.00020 -0.00033 0.53613 D69 0.51535 0.00001 -0.00011 0.00019 0.00009 0.51544 D70 -2.40891 0.00000 -0.00060 0.00047 -0.00013 -2.40904 D71 -0.28088 -0.00002 0.00005 -0.00028 -0.00023 -0.28111 D72 2.62681 -0.00002 0.00057 -0.00058 -0.00001 2.62679 D73 2.71843 0.00001 0.00048 0.00026 0.00074 2.71918 D74 -0.25716 0.00002 0.00027 0.00025 0.00053 -0.25664 D75 -0.14516 0.00000 0.00079 -0.00003 0.00076 -0.14440 D76 2.98370 0.00000 0.00076 -0.00001 0.00075 2.98445 D77 1.17093 0.00001 0.00065 0.00007 0.00072 1.17165 D78 -1.98339 0.00001 0.00063 0.00009 0.00071 -1.98268 D79 -2.75753 0.00000 0.00061 -0.00002 0.00059 -2.75694 D80 0.37133 0.00000 0.00058 -0.00001 0.00058 0.37191 D81 0.01179 -0.00000 -0.00006 -0.00017 -0.00023 0.01156 D82 -3.13789 -0.00000 0.00006 -0.00022 -0.00017 -3.13805 D83 -3.12514 0.00000 0.00002 0.00002 0.00004 -3.12510 D84 0.00837 0.00000 0.00013 -0.00003 0.00010 0.00846 D85 -3.01021 0.00000 0.00044 0.00007 0.00051 -3.00969 D86 0.13210 0.00000 0.00049 0.00002 0.00051 0.13261 D87 0.13981 0.00000 0.00033 0.00012 0.00045 0.14026 D88 -3.00106 0.00000 0.00037 0.00007 0.00044 -3.00062 D89 -3.13361 0.00000 0.00002 0.00002 0.00004 -3.13357 D90 0.01800 0.00000 0.00004 -0.00001 0.00004 0.01804 D91 0.00726 0.00000 -0.00002 0.00007 0.00005 0.00731 D92 -3.12430 0.00000 -0.00000 0.00004 0.00004 -3.12426 D93 3.13507 -0.00000 -0.00003 -0.00000 -0.00003 3.13504 D94 -0.00529 -0.00000 -0.00004 0.00001 -0.00003 -0.00533 D95 -0.00582 -0.00000 0.00001 -0.00005 -0.00004 -0.00586 D96 3.13700 -0.00000 -0.00000 -0.00004 -0.00004 3.13696 D97 -0.00373 -0.00000 0.00002 -0.00005 -0.00002 -0.00375 D98 -3.14051 -0.00000 0.00002 -0.00003 -0.00001 -3.14052 D99 3.12797 -0.00000 0.00000 -0.00002 -0.00002 3.12795 D100 -0.00881 -0.00000 0.00000 -0.00001 -0.00000 -0.00882 D101 -0.00132 -0.00000 -0.00002 0.00001 -0.00002 -0.00134 D102 -3.14010 0.00000 -0.00002 0.00004 0.00003 -3.14007 D103 3.13549 -0.00000 -0.00002 -0.00001 -0.00003 3.13546 D104 -0.00328 0.00000 -0.00001 0.00003 0.00002 -0.00326 D105 0.00274 0.00000 0.00002 0.00001 0.00003 0.00277 D106 -3.14010 0.00000 -0.00001 0.00003 0.00002 -3.14008 D107 3.14151 -0.00000 0.00001 -0.00003 -0.00002 3.14150 D108 -0.00133 -0.00000 -0.00002 -0.00001 -0.00003 -0.00135 D109 0.00087 0.00000 -0.00001 0.00001 0.00000 0.00087 D110 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D111 -3.13946 0.00000 0.00002 -0.00001 0.00001 -3.13945 D112 0.00088 0.00000 0.00003 -0.00002 0.00001 0.00089 Item Value Threshold Converged? Maximum Force 0.000101 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.006466 0.000006 NO RMS Displacement 0.001165 0.000004 NO Predicted change in Energy=-2.906925D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.581167 5.332529 7.262834 2 9 0 -1.128211 7.964565 3.822499 3 9 0 3.873409 9.621161 3.826102 4 8 0 3.100783 5.640475 4.899501 5 1 0 3.276919 5.389115 3.970820 6 7 0 5.300209 7.397825 0.962050 7 7 0 4.418174 5.998936 2.490263 8 7 0 4.969002 7.072113 3.097785 9 7 0 2.036289 7.549826 8.474324 10 7 0 -0.331886 9.376042 15.480004 11 6 0 4.639064 6.242263 1.210572 12 6 0 5.485853 7.894641 2.171131 13 6 0 4.925742 7.191802 4.546279 14 6 0 3.518618 6.946196 5.055307 15 6 0 2.406112 8.020589 4.908949 16 6 0 1.046427 7.532126 4.564190 17 6 0 0.101392 8.391866 4.140619 18 6 0 0.337461 9.823816 4.266744 19 6 0 1.626356 10.191143 4.203111 20 6 0 2.654141 9.361175 4.345092 21 6 0 3.042088 7.599502 6.286206 22 6 0 2.259306 6.937018 7.349811 23 6 0 0.955584 5.545523 8.845164 24 6 0 1.297901 6.773949 9.340304 25 6 0 0.947171 7.316357 10.666383 26 6 0 0.336033 6.517978 11.641729 27 6 0 0.003456 7.043332 12.880032 28 6 0 0.285259 8.385303 13.161120 29 6 0 0.900714 9.191325 12.197871 30 6 0 1.227943 8.656169 10.960990 31 6 0 -0.056480 8.934510 14.445909 32 1 0 4.310989 5.562244 0.438037 33 1 0 5.969111 8.827489 2.422728 34 1 0 0.816788 6.479136 4.669662 35 1 0 -0.480232 10.458612 4.602253 36 1 0 3.664007 8.393589 6.687530 37 1 0 0.374664 4.764668 9.313428 38 1 0 0.124514 5.473397 11.439680 39 1 0 -0.468575 6.422616 13.633225 40 1 0 1.117218 10.229609 12.423250 41 1 0 1.704643 9.270121 10.206134 42 1 0 5.294611 8.178916 4.814816 43 1 0 5.571266 6.426437 4.986562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.109232 0.000000 3 F 5.954651 5.268826 0.000000 4 O 2.826554 4.944260 4.194639 0.000000 5 H 3.703530 5.104910 4.276324 0.978086 0.000000 6 N 7.602408 7.058891 3.896379 4.840380 4.145035 7 N 5.591971 6.033319 3.898941 2.769195 1.966315 8 N 5.643687 6.204650 2.868521 2.964120 2.541223 9 N 2.567343 5.641413 5.410306 4.190242 5.146784 10 N 9.355835 11.769614 12.391853 11.733913 12.703557 11 C 6.841654 6.561246 4.340987 4.041863 3.194100 12 C 6.909155 6.817459 2.884402 4.267766 3.794197 13 C 4.692840 6.145841 2.743692 2.421128 2.509871 14 C 3.351240 4.914256 2.965175 1.379771 1.912859 15 C 3.667012 3.697965 2.426386 2.479436 2.926268 16 C 3.522337 2.337982 3.591749 2.812677 3.149552 17 C 4.614922 1.340041 3.979723 4.140337 4.373707 18 C 5.540309 2.408810 3.569056 5.053382 5.328654 19 C 5.741958 3.562324 2.348673 4.833991 5.083088 20 C 5.088662 4.065687 1.350392 3.788201 4.037968 21 C 2.868320 4.857418 3.290944 2.400871 3.209668 22 C 1.744082 4.997304 4.714496 2.897089 3.853455 23 C 1.714786 5.951566 7.093343 4.492122 5.401138 24 C 2.544369 6.144083 6.719098 4.925026 5.887753 25 C 3.990197 7.180956 7.788738 6.379934 7.346602 26 C 4.704293 8.085603 9.122872 7.339720 8.292525 27 C 6.080208 9.174325 10.178182 8.674694 9.634627 28 C 6.766726 9.454351 10.076940 9.149623 10.118734 29 C 6.301421 8.704500 8.894278 8.409224 9.369499 30 C 4.984748 7.549029 7.670485 7.024500 7.983384 31 C 8.200775 10.721298 11.344418 10.580779 11.550275 32 H 7.354084 6.841829 5.305211 4.623351 3.685082 33 H 7.409144 7.285325 2.644113 4.951642 4.633238 34 H 2.936584 2.589827 4.463950 2.443933 2.780066 35 H 6.132274 2.692241 4.500880 6.010529 6.341504 36 H 3.746904 5.599805 3.120666 3.330752 4.069056 37 H 2.446028 6.530565 8.120191 5.261323 6.111995 38 H 4.425802 8.111515 9.445884 7.187491 8.107319 39 H 6.780237 9.953043 11.192103 9.467312 10.414361 40 H 7.129274 9.173075 9.048633 9.033354 9.976886 41 H 4.917611 7.104952 6.747710 6.579050 7.510885 42 H 5.280566 6.502559 2.253318 3.356149 3.544911 43 H 4.722175 6.971647 3.799427 2.593955 2.715105 6 7 8 9 10 6 N 0.000000 7 N 2.251736 0.000000 8 N 2.185670 1.350630 0.000000 9 N 8.192103 6.624773 6.142979 0.000000 10 N 15.697287 14.237320 13.664803 7.617274 0.000000 11 C 1.354326 1.321216 2.087842 7.825999 15.432032 12 C 1.320290 2.198972 1.342526 7.193652 14.600231 13 C 3.609622 2.430588 1.454074 4.889444 12.327201 14 C 4.486958 2.878533 2.439541 3.775095 11.375624 15 C 4.933726 3.739722 3.278464 3.615285 11.003685 16 C 5.575671 4.245058 4.212902 4.033521 11.155930 17 C 6.174068 5.204267 5.150036 4.820151 11.390258 18 C 6.437026 5.868374 5.512668 5.075507 11.242140 19 C 5.639530 5.320028 4.703549 5.038637 11.474642 20 C 4.722435 4.225737 3.486282 4.551185 11.528349 21 C 5.786746 4.343341 3.762601 2.408726 9.953176 22 C 7.089635 5.399621 5.043850 1.299923 8.874861 23 C 9.189684 7.251199 7.174285 2.307093 7.768626 24 C 9.306064 7.567021 7.248098 1.377361 6.864620 25 C 10.636243 8.979555 8.574291 2.458823 5.389733 26 C 11.809857 10.034072 9.735011 3.740057 4.831873 27 C 13.046822 11.337010 10.970406 4.878443 3.509109 28 C 13.226569 11.689436 11.177326 5.072492 2.596084 29 C 12.199011 10.807475 10.190858 4.224789 3.510815 30 C 10.869480 9.433540 8.850692 2.839177 4.834539 31 C 14.590064 13.098762 12.550055 6.477411 1.157649 32 H 2.150001 2.100910 3.128409 8.585258 16.197596 33 H 2.150569 3.226558 2.130085 7.329483 14.508477 34 H 5.889944 4.236785 4.479207 4.136305 11.250556 35 H 7.485519 6.952955 6.589836 5.457732 10.932494 36 H 6.037370 4.890827 4.041730 2.560085 9.707727 37 H 10.046892 8.026766 8.066379 3.349955 7.732440 38 H 11.843647 9.940008 9.778147 4.093870 5.635881 39 H 13.956668 12.174786 11.873693 5.844587 3.485972 40 H 12.524996 11.289780 10.572148 4.860036 3.488871 41 H 10.093893 8.809005 8.125017 2.463447 5.654411 42 H 3.931150 3.305147 2.068630 4.940083 12.117624 43 H 4.148947 2.782783 2.084969 5.091420 12.395955 11 12 13 14 15 11 C 0.000000 12 C 2.090472 0.000000 13 C 3.480051 2.539495 0.000000 14 C 4.066069 3.617739 1.516387 0.000000 15 C 4.671886 4.122659 2.677117 1.553516 0.000000 16 C 5.081096 5.056347 3.894255 2.587709 1.485327 17 C 5.813470 5.754870 4.987892 3.821524 2.457623 18 C 6.377421 5.883813 5.296977 4.361455 2.818398 19 C 5.798737 4.929359 4.472109 3.851828 2.411956 20 C 4.846932 3.859459 3.147511 2.661551 1.475338 21 C 5.491311 4.795095 2.596482 1.472753 1.574363 22 C 6.620891 6.176275 3.877446 2.617383 2.674600 23 C 8.505321 8.401453 6.078882 4.784772 4.870706 24 C 8.805601 8.378063 6.026484 4.829332 4.734886 25 C 10.207651 9.649008 7.300700 6.183327 5.981012 26 C 11.287211 10.867753 8.477315 7.327562 7.202318 27 C 12.582006 12.060761 9.679999 8.578584 8.382478 28 C 12.898211 12.168269 9.857687 8.844763 8.528150 29 C 11.974680 11.101369 8.873883 7.931597 7.534270 30 C 10.608174 9.796497 7.547623 6.561120 6.198326 31 C 14.299317 13.508107 11.218834 10.242954 9.892078 32 H 1.080217 3.134325 4.462178 4.884911 5.446198 33 H 3.149879 1.080298 2.876379 4.058898 4.418975 34 H 5.160543 5.481467 4.172124 2.768890 2.226946 35 H 7.449046 6.933864 6.316623 5.341640 3.790646 36 H 5.964564 4.895502 2.760657 2.186376 2.210154 37 H 9.274950 9.323808 7.023461 5.724955 5.841853 38 H 11.207452 10.977813 8.574595 7.378976 7.371860 39 H 13.432901 13.000064 10.595418 9.473780 9.323644 40 H 12.410741 11.386088 9.261739 8.416300 7.937615 41 H 9.934732 8.986143 6.835850 5.934825 5.487582 42 H 4.143783 2.665794 1.087460 2.175221 2.894366 43 H 3.893716 3.176408 1.093770 2.118547 3.544792 16 17 18 19 20 16 C 0.000000 17 C 1.345977 0.000000 18 C 2.417219 1.456749 0.000000 19 C 2.745371 2.359411 1.341726 0.000000 20 C 2.445029 2.738229 2.363722 1.328664 0.000000 21 C 2.636767 3.725463 4.042376 3.613888 2.649891 22 C 3.095951 4.131838 4.640300 4.570741 3.880820 23 C 4.720338 5.564536 6.296650 6.601544 6.139622 24 C 4.842452 5.575483 5.997094 6.178660 5.786646 25 C 6.106814 6.667658 6.900324 7.106305 6.859574 26 C 7.185034 7.735189 8.082015 8.395838 8.166903 27 C 8.395233 8.843385 9.057117 9.371844 9.232753 28 C 8.672629 9.022376 9.010103 9.236098 9.180755 29 C 7.813275 8.136176 7.976219 8.089646 8.047949 30 C 6.497344 6.917835 6.853414 6.941456 6.804498 31 C 10.041487 10.320774 10.225529 10.455906 10.466901 32 H 5.618090 6.279855 6.972010 6.542916 5.695797 33 H 5.522375 6.129521 6.009038 4.887620 3.869021 34 H 1.082889 2.109553 3.402791 3.827802 3.433273 35 H 3.300977 2.196095 1.088188 2.160686 3.330885 36 H 3.478853 4.379381 4.355647 3.681787 2.728199 37 H 5.537632 6.323701 7.146005 7.558354 7.142007 38 H 7.236066 7.860934 8.391811 8.768157 8.476261 39 H 9.261406 9.711455 9.997440 10.369068 10.230147 40 H 8.309408 8.544658 8.203735 8.235981 8.268794 41 H 5.940153 6.335000 6.119813 6.073771 5.938153 42 H 4.304441 5.241126 5.251610 4.228396 2.930948 43 H 4.677084 5.873504 6.281165 5.509004 4.187337 21 22 23 24 25 21 C 0.000000 22 C 1.477460 0.000000 23 C 3.888521 2.423228 0.000000 24 C 3.612650 2.216518 1.367983 0.000000 25 C 4.863620 3.586816 2.540229 1.475027 0.000000 26 C 6.097052 4.721772 3.024944 2.507442 1.400784 27 C 7.281562 5.973567 4.407962 3.778601 2.421854 28 C 7.448625 6.306005 5.209718 4.268552 2.793650 29 C 6.485920 5.516462 4.953334 3.763927 2.421387 30 C 5.124576 4.130352 3.771873 2.484808 1.400258 31 C 8.829729 7.727059 6.624035 5.706975 4.232085 32 H 6.321520 7.339756 9.052006 9.476143 10.909228 33 H 5.000187 6.450788 8.783760 8.595933 9.770427 34 H 2.969915 3.077940 4.280855 4.704602 6.056287 35 H 4.839106 5.239824 6.648482 6.260001 6.977458 36 H 1.085550 2.129178 4.483573 3.906264 4.936891 37 H 4.931076 3.482352 1.080034 2.211403 2.944380 38 H 6.292126 4.840098 2.725323 2.734164 2.161308 39 H 8.227302 6.869297 5.071789 4.655431 3.406649 40 H 6.948805 6.155104 5.896566 4.634522 3.406249 41 H 4.466046 3.729558 4.035587 2.673195 2.145410 42 H 2.752193 4.145067 6.481174 6.199005 7.340646 43 H 3.076020 4.100576 6.080242 6.110441 7.377980 26 27 28 29 30 26 C 0.000000 27 C 1.385640 0.000000 28 C 2.407910 1.399754 0.000000 29 C 2.788358 2.425756 1.398679 0.000000 30 C 2.414698 2.789862 2.408856 1.386846 0.000000 31 C 3.722515 2.456037 1.438435 2.456797 3.724496 32 H 11.926291 13.249592 13.640125 12.770822 11.393424 33 H 11.047867 12.170762 12.157908 11.017006 9.767801 34 H 6.988731 8.269825 8.718994 8.002309 6.670033 35 H 8.108582 8.967704 8.839614 7.823454 6.826434 36 H 6.255989 7.319146 7.302284 6.215788 4.926034 37 H 2.914888 4.248619 5.284101 5.309617 4.311187 38 H 1.084765 2.134002 3.386501 3.873025 3.402460 39 H 2.150010 1.084159 2.154830 3.406016 3.873986 40 H 3.872626 3.406095 2.153618 1.084299 2.150855 41 H 3.392390 3.873287 3.395510 2.149308 1.083507 42 H 8.599589 9.712547 9.736374 8.651057 7.385189 43 H 8.468016 9.679253 9.929875 9.025610 7.715566 31 32 33 34 35 31 C 0.000000 32 H 15.055478 0.000000 33 H 13.449017 4.165356 0.000000 34 H 10.117631 5.563882 6.091789 0.000000 35 H 9.969955 8.016914 7.000350 4.186052 0.000000 36 H 8.621313 6.891391 4.867269 3.980400 5.078131 37 H 6.626901 9.741836 9.761460 4.969854 7.439558 38 H 4.587970 11.771602 11.256760 6.879237 8.483424 39 H 2.672057 14.060493 13.149237 9.055430 9.891807 40 H 2.673200 13.252540 11.203448 8.618262 7.985755 41 H 4.603246 10.768339 8.886113 6.263419 6.131042 42 H 11.043688 5.193330 2.568595 4.791786 6.212166 43 H 11.288986 4.798354 3.535049 4.765319 7.281947 36 37 38 39 40 36 H 0.000000 37 H 5.557355 0.000000 38 H 6.605941 2.255176 0.000000 39 H 8.318993 4.703242 2.462602 0.000000 40 H 6.538775 6.331506 4.957260 4.297904 0.000000 41 H 4.121648 4.781723 4.293431 4.957430 2.486220 42 H 2.492391 7.490025 8.828281 10.680039 8.918757 43 H 3.225000 6.963327 8.498125 10.547250 9.466097 41 42 43 41 H 0.000000 42 H 6.568478 0.000000 43 H 7.090927 1.782475 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): 0.3254960 0.0636666 0.0617258 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 2864.6078602497 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92193.chk" B after Tr= 0.000770 -0.000124 0.000054 Rot= 1.000000 0.000001 0.000013 -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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2244 189. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1795 1304. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430599 A.U. after 8 cycles NFock= 8 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 -0.000001293 -0.000051550 0.000003042 2 9 0.000010469 -0.000006493 0.000003433 3 9 -0.000000676 0.000002414 0.000019959 4 8 0.000022022 -0.000069330 -0.000104229 5 1 -0.000024081 0.000023256 0.000111590 6 7 0.000047051 0.000032655 -0.000063708 7 7 0.000022262 -0.000014961 -0.000006495 8 7 0.000002882 0.000032878 -0.000019510 9 7 0.000011074 0.000020101 0.000002530 10 7 0.000001340 0.000004435 0.000034212 11 6 -0.000029272 0.000000482 0.000043698 12 6 -0.000033408 -0.000016152 0.000000586 13 6 0.000020841 -0.000017802 0.000004956 14 6 0.000014505 0.000068110 0.000006487 15 6 -0.000020571 -0.000023305 0.000058440 16 6 0.000011906 0.000027538 0.000006330 17 6 -0.000027841 -0.000024330 -0.000031935 18 6 -0.000021605 0.000027721 0.000024918 19 6 0.000027525 -0.000016664 -0.000052597 20 6 -0.000019351 0.000024809 0.000005801 21 6 -0.000006228 -0.000007579 -0.000045141 22 6 -0.000011432 0.000028110 0.000020198 23 6 -0.000004346 -0.000005106 -0.000024539 24 6 0.000003414 -0.000011088 0.000012229 25 6 0.000002100 0.000006782 -0.000007886 26 6 0.000001303 -0.000030583 -0.000017747 27 6 -0.000014514 0.000001096 0.000041431 28 6 0.000006979 -0.000019220 0.000002207 29 6 0.000005799 0.000034477 0.000009185 30 6 -0.000000532 0.000002160 -0.000002749 31 6 -0.000006253 -0.000008608 -0.000054786 32 1 0.000003337 0.000007450 0.000011337 33 1 -0.000004676 -0.000012049 0.000008782 34 1 0.000004113 0.000006375 0.000004173 35 1 0.000006958 -0.000014219 0.000012114 36 1 -0.000000380 -0.000008818 -0.000008408 37 1 0.000007643 0.000013637 -0.000004784 38 1 0.000005514 0.000013693 0.000007543 39 1 0.000006935 0.000000657 -0.000010388 40 1 -0.000002122 -0.000012415 -0.000004748 41 1 -0.000004267 -0.000003258 0.000007659 42 1 0.000002344 -0.000013832 0.000003418 43 1 -0.000015469 0.000008528 -0.000006606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111590 RMS 0.000025457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116419 RMS 0.000013162 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= -2.74D-07 DEPred=-2.91D-07 R= 9.44D-01 Trust test= 9.44D-01 RLast= 5.08D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00279 0.00927 0.01050 0.01096 0.01163 Eigenvalues --- 0.01445 0.01548 0.01607 0.01642 0.01720 Eigenvalues --- 0.01787 0.01854 0.01858 0.01925 0.02077 Eigenvalues --- 0.02091 0.02101 0.02147 0.02152 0.02182 Eigenvalues --- 0.02182 0.02206 0.02207 0.02213 0.02263 Eigenvalues --- 0.02335 0.02378 0.02398 0.02508 0.02518 Eigenvalues --- 0.02542 0.02575 0.02630 0.02925 0.03160 Eigenvalues --- 0.03544 0.04777 0.05721 0.05868 0.07083 Eigenvalues --- 0.07822 0.09180 0.09309 0.11249 0.12716 Eigenvalues --- 0.13516 0.15592 0.15801 0.15986 0.16000 Eigenvalues --- 0.16000 0.16001 0.16007 0.16019 0.16039 Eigenvalues --- 0.16609 0.17724 0.17862 0.20408 0.21133 Eigenvalues --- 0.21986 0.22199 0.22985 0.23046 0.23273 Eigenvalues --- 0.23917 0.24135 0.24337 0.24602 0.24619 Eigenvalues --- 0.24992 0.24999 0.25223 0.25898 0.26488 Eigenvalues --- 0.29637 0.29943 0.30292 0.31485 0.33191 Eigenvalues --- 0.33391 0.33645 0.34328 0.34455 0.34987 Eigenvalues --- 0.35018 0.35148 0.35234 0.35284 0.35380 Eigenvalues --- 0.35437 0.35520 0.35580 0.35645 0.35684 Eigenvalues --- 0.35912 0.35977 0.36673 0.39788 0.41832 Eigenvalues --- 0.42180 0.42487 0.45476 0.45764 0.46088 Eigenvalues --- 0.46533 0.47421 0.47813 0.48753 0.49288 Eigenvalues --- 0.49987 0.51607 0.51880 0.54085 0.54640 Eigenvalues --- 0.55201 0.56113 0.57138 0.59351 0.60840 Eigenvalues --- 0.63897 0.65020 1.29642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.77468187D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26301 0.25028 -0.20996 -0.37215 -0.03717 RFO-DIIS coefs: 0.05026 0.01397 0.04169 0.00007 Iteration 1 RMS(Cart)= 0.00085650 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29584 0.00004 0.00001 0.00009 0.00010 3.29594 R2 3.24048 -0.00001 0.00003 -0.00005 -0.00001 3.24046 R3 2.53231 -0.00001 -0.00022 0.00012 -0.00010 2.53221 R4 2.55187 -0.00001 0.00020 -0.00012 0.00008 2.55195 R5 1.84832 -0.00012 0.00032 -0.00037 -0.00006 1.84826 R6 2.60739 0.00005 0.00010 0.00001 0.00010 2.60749 R7 2.55930 0.00003 -0.00005 0.00009 0.00004 2.55934 R8 2.49499 0.00001 -0.00011 0.00007 -0.00004 2.49494 R9 2.55232 -0.00002 0.00026 -0.00020 0.00006 2.55238 R10 2.49674 -0.00001 -0.00004 0.00001 -0.00003 2.49670 R11 2.53701 -0.00001 0.00009 -0.00006 0.00003 2.53704 R12 2.74780 0.00002 -0.00004 0.00004 0.00000 2.74780 R13 2.45650 0.00000 -0.00009 0.00006 -0.00002 2.45648 R14 2.60283 0.00000 0.00014 -0.00007 0.00007 2.60290 R15 2.18764 0.00003 -0.00001 0.00003 0.00002 2.18766 R16 2.04131 -0.00001 0.00001 -0.00004 -0.00003 2.04128 R17 2.04147 -0.00001 0.00001 -0.00004 -0.00003 2.04144 R18 2.86556 0.00002 0.00015 -0.00006 0.00009 2.86564 R19 2.05500 -0.00001 0.00000 -0.00003 -0.00003 2.05497 R20 2.06693 -0.00002 -0.00002 -0.00003 -0.00005 2.06687 R21 2.93572 0.00001 -0.00016 0.00019 0.00003 2.93575 R22 2.78310 -0.00001 -0.00010 0.00003 -0.00007 2.78303 R23 2.80686 -0.00002 -0.00012 0.00000 -0.00011 2.80675 R24 2.78799 0.00001 -0.00002 -0.00001 -0.00003 2.78796 R25 2.97511 -0.00003 0.00001 -0.00005 -0.00004 2.97508 R26 2.54353 0.00000 0.00009 -0.00005 0.00005 2.54357 R27 2.04636 -0.00001 0.00002 -0.00003 -0.00001 2.04635 R28 2.75286 0.00002 -0.00006 0.00002 -0.00004 2.75282 R29 2.53549 0.00002 0.00002 0.00006 0.00008 2.53557 R30 2.05638 -0.00001 0.00006 -0.00006 0.00000 2.05638 R31 2.51081 -0.00001 -0.00003 0.00005 0.00001 2.51083 R32 2.79199 0.00001 -0.00001 0.00004 0.00003 2.79203 R33 2.05139 -0.00001 -0.00000 -0.00003 -0.00003 2.05136 R34 2.58511 0.00001 -0.00001 0.00002 0.00001 2.58512 R35 2.04097 -0.00002 0.00003 -0.00005 -0.00003 2.04094 R36 2.78740 0.00000 -0.00004 0.00004 -0.00001 2.78739 R37 2.64710 0.00001 0.00001 0.00002 0.00003 2.64713 R38 2.64610 0.00001 0.00015 -0.00006 0.00008 2.64619 R39 2.61848 0.00002 -0.00013 0.00010 -0.00003 2.61845 R40 2.04991 -0.00002 0.00003 -0.00006 -0.00003 2.04988 R41 2.64515 -0.00000 0.00008 -0.00004 0.00003 2.64518 R42 2.04876 -0.00001 0.00003 -0.00004 -0.00001 2.04875 R43 2.64312 0.00001 0.00004 -0.00001 0.00003 2.64315 R44 2.71825 -0.00002 -0.00011 0.00002 -0.00009 2.71816 R45 2.62076 0.00000 -0.00015 0.00008 -0.00007 2.62069 R46 2.04903 -0.00001 0.00005 -0.00005 -0.00001 2.04902 R47 2.04753 -0.00001 -0.00002 -0.00001 -0.00003 2.04750 A1 1.55236 -0.00002 0.00014 -0.00013 0.00001 1.55237 A2 1.87118 0.00002 -0.00036 0.00029 -0.00008 1.87110 A3 1.79432 -0.00005 0.00040 -0.00041 -0.00001 1.79431 A4 1.79379 -0.00001 0.00021 -0.00023 -0.00002 1.79377 A5 1.91065 -0.00000 -0.00012 0.00011 -0.00002 1.91063 A6 2.09596 -0.00001 -0.00014 0.00000 -0.00014 2.09582 A7 2.27655 0.00001 0.00026 -0.00011 0.00016 2.27670 A8 1.95013 -0.00002 0.00006 -0.00008 -0.00001 1.95012 A9 2.00038 0.00003 -0.00033 0.00035 0.00003 2.00040 A10 2.15815 -0.00001 0.00020 -0.00017 0.00003 2.15818 A11 2.12466 -0.00002 0.00013 -0.00018 -0.00005 2.12460 A12 1.92561 0.00003 -0.00016 0.00018 0.00002 1.92563 A13 2.21569 -0.00000 0.00008 -0.00003 0.00004 2.21573 A14 2.14184 -0.00003 0.00008 -0.00014 -0.00006 2.14178 A15 1.92695 0.00003 -0.00013 0.00005 -0.00008 1.92687 A16 1.88664 -0.00001 0.00004 0.00003 0.00006 1.88670 A17 1.90269 -0.00000 0.00010 -0.00005 0.00006 1.90275 A18 1.95939 -0.00001 0.00018 -0.00006 0.00012 1.95951 A19 1.87464 -0.00001 -0.00020 0.00004 -0.00015 1.87449 A20 1.91302 0.00000 0.00000 -0.00001 -0.00001 1.91301 A21 1.97837 -0.00001 -0.00017 0.00002 -0.00015 1.97821 A22 2.01194 0.00000 -0.00007 0.00004 -0.00003 2.01191 A23 2.00004 -0.00001 0.00003 0.00001 0.00004 2.00007 A24 2.11868 0.00002 0.00006 0.00001 0.00007 2.11875 A25 2.10477 0.00001 0.00023 -0.00005 0.00017 2.10494 A26 2.03754 0.00001 -0.00017 0.00002 -0.00014 2.03740 A27 2.14604 -0.00000 -0.00002 -0.00001 -0.00003 2.14600 A28 1.94336 -0.00001 0.00013 -0.00006 0.00007 1.94343 A29 2.07702 0.00000 -0.00010 0.00013 0.00003 2.07705 A30 2.10536 0.00001 0.00008 -0.00004 0.00005 2.10540 A31 2.10100 0.00002 0.00008 0.00002 0.00010 2.10110 A32 2.08437 -0.00001 -0.00002 -0.00004 -0.00005 2.08432 A33 2.09771 -0.00001 -0.00006 0.00002 -0.00005 2.09766 A34 2.11213 -0.00000 0.00020 -0.00014 0.00006 2.11219 A35 2.07452 0.00002 -0.00001 0.00004 0.00003 2.07456 A36 2.07927 -0.00002 -0.00018 0.00005 -0.00013 2.07915 A37 2.00499 -0.00000 0.00023 -0.00009 0.00014 2.00513 A38 2.06957 -0.00000 -0.00018 0.00006 -0.00012 2.06944 A39 2.18555 0.00000 0.00003 -0.00003 -0.00000 2.18555 A40 2.17366 0.00000 -0.00016 -0.00001 -0.00017 2.17349 A41 2.06419 -0.00001 -0.00015 0.00002 -0.00013 2.06406 A42 2.13780 0.00000 0.00004 -0.00006 -0.00002 2.13777 A43 2.06963 0.00001 0.00014 0.00005 0.00019 2.06982 A44 2.18241 0.00000 -0.00011 0.00018 0.00007 2.18248 A45 2.03544 -0.00001 0.00004 -0.00009 -0.00005 2.03539 A46 2.13609 -0.00001 -0.00010 -0.00000 -0.00010 2.13599 A47 1.93819 -0.00000 0.00010 -0.00010 0.00000 1.93820 A48 1.94486 0.00000 0.00007 -0.00005 0.00003 1.94488 A49 1.99338 0.00002 -0.00012 0.00010 -0.00002 1.99337 A50 2.19273 -0.00001 -0.00012 0.00008 -0.00004 2.19269 A51 2.09701 -0.00000 0.00023 -0.00018 0.00005 2.09706 A52 1.93290 0.00002 -0.00014 0.00013 -0.00001 1.93288 A53 2.10191 -0.00000 0.00026 -0.00016 0.00010 2.10202 A54 2.24837 -0.00001 -0.00012 0.00003 -0.00009 2.24827 A55 1.99591 0.00000 0.00005 -0.00002 0.00002 1.99593 A56 2.07780 -0.00000 0.00001 -0.00001 0.00000 2.07781 A57 2.20945 0.00000 -0.00006 0.00003 -0.00003 2.20942 A58 2.11780 -0.00000 -0.00002 -0.00001 -0.00003 2.11777 A59 2.08670 0.00000 -0.00001 0.00002 0.00001 2.08671 A60 2.07869 0.00000 0.00002 -0.00000 0.00002 2.07870 A61 2.10699 -0.00000 -0.00001 0.00000 -0.00001 2.10698 A62 2.09927 0.00001 -0.00002 0.00004 0.00002 2.09929 A63 2.07687 -0.00000 0.00003 -0.00004 -0.00000 2.07687 A64 2.08820 -0.00001 0.00003 -0.00005 -0.00002 2.08818 A65 2.10399 -0.00000 0.00000 -0.00001 -0.00001 2.10398 A66 2.09098 0.00001 -0.00003 0.00006 0.00003 2.09102 A67 2.09760 0.00002 -0.00004 0.00008 0.00004 2.09765 A68 2.09160 -0.00001 0.00000 -0.00003 -0.00003 2.09157 A69 2.09398 -0.00001 0.00004 -0.00005 -0.00001 2.09396 A70 2.08940 -0.00001 0.00006 -0.00007 -0.00002 2.08938 A71 2.09039 0.00001 -0.00005 0.00007 0.00002 2.09041 A72 2.10339 0.00000 -0.00000 0.00000 0.00000 2.10339 A73 2.10546 0.00000 -0.00005 0.00004 -0.00001 2.10545 A74 2.07580 0.00000 0.00001 0.00001 0.00002 2.07582 A75 2.10192 -0.00000 0.00004 -0.00005 -0.00001 2.10191 A76 3.14109 -0.00001 0.00028 -0.00019 0.00009 3.14118 A77 3.14140 0.00002 -0.00006 0.00056 0.00050 3.14190 D1 0.01077 0.00001 0.00011 0.00006 0.00017 0.01094 D2 3.14028 0.00001 -0.00012 0.00016 0.00004 3.14032 D3 -0.01209 -0.00001 -0.00008 -0.00010 -0.00017 -0.01227 D4 3.12505 -0.00000 -0.00005 -0.00009 -0.00014 3.12491 D5 -0.87596 -0.00000 -0.00043 0.00007 -0.00036 -0.87632 D6 1.67624 0.00001 -0.00068 0.00019 -0.00049 1.67574 D7 2.89688 -0.00001 -0.00062 0.00012 -0.00050 2.89638 D8 -0.00748 -0.00001 -0.00003 -0.00008 -0.00011 -0.00759 D9 3.13398 -0.00000 0.00001 -0.00002 -0.00001 3.13396 D10 0.00688 0.00001 0.00002 0.00002 0.00004 0.00692 D11 -3.12485 -0.00000 0.00014 -0.00019 -0.00005 -3.12490 D12 -0.00026 -0.00001 -0.00003 -0.00008 -0.00011 -0.00037 D13 3.13383 -0.00000 0.00031 -0.00010 0.00021 3.13403 D14 0.00490 0.00001 0.00004 0.00010 0.00014 0.00503 D15 -3.13656 -0.00000 -0.00001 0.00005 0.00004 -3.13652 D16 -0.00442 -0.00000 0.00001 0.00004 0.00004 -0.00438 D17 3.12780 0.00001 -0.00011 0.00024 0.00013 3.12793 D18 -3.13748 -0.00001 -0.00037 0.00006 -0.00031 -3.13779 D19 -0.00526 0.00000 -0.00049 0.00026 -0.00023 -0.00549 D20 -0.85697 -0.00000 -0.00003 -0.00005 -0.00008 -0.85704 D21 -3.00638 -0.00001 -0.00020 -0.00002 -0.00022 -3.00660 D22 1.19844 -0.00001 -0.00028 0.00001 -0.00027 1.19817 D23 2.27533 0.00000 0.00038 -0.00007 0.00031 2.27564 D24 0.12592 -0.00000 0.00021 -0.00004 0.00017 0.12609 D25 -1.95245 0.00000 0.00013 -0.00002 0.00012 -1.95233 D26 -0.00621 -0.00001 -0.00011 -0.00001 -0.00012 -0.00633 D27 -3.13645 -0.00000 0.00011 -0.00011 0.00000 -3.13645 D28 -0.00352 -0.00000 0.00005 -0.00006 -0.00002 -0.00354 D29 -3.13774 0.00000 -0.00001 0.00009 0.00008 -3.13766 D30 1.19028 0.00001 0.00038 0.00010 0.00049 1.19076 D31 -1.32170 0.00000 0.00070 -0.00003 0.00067 -1.32103 D32 -2.62440 0.00000 0.00049 0.00008 0.00057 -2.62383 D33 -2.98643 0.00001 0.00046 0.00013 0.00059 -2.98584 D34 0.78477 0.00000 0.00079 -0.00000 0.00078 0.78555 D35 -0.51792 0.00001 0.00058 0.00010 0.00068 -0.51724 D36 -0.88230 0.00000 0.00045 0.00011 0.00055 -0.88175 D37 2.88890 -0.00000 0.00077 -0.00003 0.00074 2.88964 D38 1.58621 -0.00000 0.00056 0.00008 0.00064 1.58684 D39 -0.04409 -0.00001 0.00012 -0.00018 -0.00006 -0.04415 D40 -2.56330 -0.00000 0.00019 -0.00007 0.00012 -2.56318 D41 2.45671 -0.00001 -0.00024 -0.00005 -0.00029 2.45642 D42 -0.06250 0.00000 -0.00017 0.00005 -0.00012 -0.06261 D43 0.07327 -0.00000 -0.00004 -0.00004 -0.00008 0.07319 D44 2.66152 -0.00000 -0.00001 0.00002 0.00001 2.66153 D45 -2.38749 0.00001 -0.00009 -0.00001 -0.00010 -2.38759 D46 0.20076 0.00000 -0.00005 0.00004 -0.00001 0.20075 D47 -2.89245 0.00001 0.00060 0.00011 0.00070 -2.89175 D48 0.26401 0.00001 0.00083 -0.00010 0.00073 0.26474 D49 -0.30379 0.00000 0.00049 0.00003 0.00053 -0.30326 D50 2.85268 0.00000 0.00073 -0.00018 0.00055 2.85323 D51 2.26818 0.00000 0.00070 0.00007 0.00077 2.26896 D52 -0.85854 0.00000 0.00094 -0.00014 0.00080 -0.85773 D53 0.10530 -0.00001 -0.00095 -0.00014 -0.00109 0.10421 D54 3.08817 -0.00001 -0.00076 -0.00007 -0.00083 3.08735 D55 -2.44315 -0.00001 -0.00080 -0.00007 -0.00086 -2.44402 D56 0.53972 -0.00001 -0.00060 -0.00000 -0.00060 0.53912 D57 1.27858 -0.00001 -0.00094 -0.00017 -0.00111 1.27747 D58 -2.02173 -0.00001 -0.00074 -0.00011 -0.00085 -2.02258 D59 -0.19096 -0.00000 -0.00003 -0.00030 -0.00033 -0.19129 D60 -2.54814 0.00000 -0.00017 -0.00009 -0.00026 -2.54840 D61 2.32729 -0.00000 0.00020 -0.00025 -0.00006 2.32724 D62 -0.02989 -0.00000 0.00006 -0.00005 0.00001 -0.02987 D63 3.13819 0.00000 -0.00027 0.00019 -0.00009 3.13810 D64 -0.20418 -0.00000 -0.00019 -0.00009 -0.00029 -0.20447 D65 -0.01839 0.00000 -0.00051 0.00039 -0.00012 -0.01850 D66 2.92243 -0.00000 -0.00043 0.00012 -0.00032 2.92211 D67 -2.82258 0.00000 0.00016 -0.00019 -0.00003 -2.82260 D68 0.53613 0.00000 -0.00024 0.00015 -0.00009 0.53604 D69 0.51544 0.00001 0.00005 0.00011 0.00016 0.51560 D70 -2.40904 0.00001 -0.00034 0.00044 0.00010 -2.40895 D71 -0.28111 -0.00001 -0.00024 -0.00008 -0.00031 -0.28143 D72 2.62679 -0.00002 0.00017 -0.00043 -0.00026 2.62653 D73 2.71918 0.00001 0.00069 0.00011 0.00080 2.71997 D74 -0.25664 0.00001 0.00050 0.00003 0.00053 -0.25610 D75 -0.14440 -0.00000 0.00072 -0.00001 0.00071 -0.14370 D76 2.98445 -0.00000 0.00048 0.00009 0.00057 2.98501 D77 1.17165 0.00001 0.00055 0.00017 0.00072 1.17238 D78 -1.98268 0.00001 0.00031 0.00028 0.00058 -1.98210 D79 -2.75694 0.00001 0.00069 -0.00005 0.00064 -2.75630 D80 0.37191 0.00000 0.00045 0.00005 0.00050 0.37241 D81 0.01156 0.00001 0.00004 0.00011 0.00015 0.01171 D82 -3.13805 0.00000 0.00010 -0.00006 0.00004 -3.13801 D83 -3.12510 0.00000 0.00001 0.00010 0.00011 -3.12499 D84 0.00846 -0.00000 0.00007 -0.00007 0.00001 0.00847 D85 -3.00969 0.00000 0.00038 -0.00002 0.00036 -3.00933 D86 0.13261 0.00000 0.00042 -0.00006 0.00036 0.13297 D87 0.14026 0.00000 0.00031 0.00016 0.00047 0.14073 D88 -3.00062 0.00000 0.00035 0.00012 0.00046 -3.00015 D89 -3.13357 0.00000 0.00005 -0.00001 0.00004 -3.13353 D90 0.01804 0.00000 0.00002 0.00002 0.00004 0.01808 D91 0.00731 0.00000 0.00001 0.00003 0.00004 0.00736 D92 -3.12426 0.00000 -0.00001 0.00006 0.00005 -3.12422 D93 3.13504 -0.00000 -0.00005 0.00002 -0.00003 3.13501 D94 -0.00533 -0.00000 -0.00005 0.00002 -0.00003 -0.00535 D95 -0.00586 -0.00000 -0.00001 -0.00002 -0.00003 -0.00589 D96 3.13696 -0.00000 -0.00002 -0.00002 -0.00003 3.13693 D97 -0.00375 -0.00000 0.00001 -0.00002 -0.00001 -0.00377 D98 -3.14052 -0.00000 -0.00001 0.00000 -0.00001 -3.14053 D99 3.12795 -0.00000 0.00004 -0.00006 -0.00002 3.12793 D100 -0.00882 -0.00000 0.00001 -0.00003 -0.00002 -0.00883 D101 -0.00134 -0.00000 -0.00004 0.00002 -0.00002 -0.00136 D102 -3.14007 -0.00000 -0.00000 -0.00001 -0.00001 -3.14008 D103 3.13546 -0.00000 -0.00002 -0.00001 -0.00002 3.13544 D104 -0.00326 -0.00000 0.00002 -0.00004 -0.00002 -0.00328 D105 0.00277 0.00000 0.00004 -0.00001 0.00003 0.00280 D106 -3.14008 0.00000 0.00001 0.00001 0.00002 -3.14006 D107 3.14150 0.00000 0.00001 0.00001 0.00002 3.14152 D108 -0.00135 0.00000 -0.00003 0.00004 0.00001 -0.00134 D109 0.00087 0.00000 -0.00002 0.00002 -0.00000 0.00087 D110 3.14122 0.00000 -0.00001 0.00001 -0.00000 3.14122 D111 -3.13945 0.00000 0.00002 -0.00001 0.00001 -3.13944 D112 0.00089 0.00000 0.00002 -0.00001 0.00001 0.00090 Item Value Threshold Converged? Maximum Force 0.000116 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.004314 0.000006 NO RMS Displacement 0.000856 0.000004 NO Predicted change in Energy=-1.439926D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582155 5.332016 7.263412 2 9 0 -1.127607 7.964430 3.822503 3 9 0 3.874385 9.621124 3.827572 4 8 0 3.100832 5.640234 4.899473 5 1 0 3.276380 5.389228 3.970618 6 7 0 5.299226 7.398631 0.961666 7 7 0 4.416925 5.999639 2.489661 8 7 0 4.968523 7.072336 3.097400 9 7 0 2.036676 7.549668 8.474530 10 7 0 -0.332853 9.376520 15.479522 11 6 0 4.637453 6.243366 1.210001 12 6 0 5.485541 7.894899 2.170844 13 6 0 4.926007 7.191188 4.545985 14 6 0 3.518933 6.945908 5.055443 15 6 0 2.406548 8.020495 4.909440 16 6 0 1.046881 7.532115 4.564754 17 6 0 0.101935 8.391725 4.140647 18 6 0 0.338100 9.823664 4.266493 19 6 0 1.627021 10.191065 4.202968 20 6 0 2.654694 9.361064 4.345635 21 6 0 3.042742 7.599115 6.286484 22 6 0 2.259919 6.936734 7.350145 23 6 0 0.956166 5.545233 8.845544 24 6 0 1.298272 6.773780 9.340543 25 6 0 0.947204 7.316348 10.666464 26 6 0 0.336439 6.517864 11.641977 27 6 0 0.003493 7.043351 12.880106 28 6 0 0.284563 8.385567 13.160845 29 6 0 0.899681 9.191699 12.197449 30 6 0 1.227273 8.656422 10.960759 31 6 0 -0.057574 8.934896 14.445423 32 1 0 4.308707 5.563810 0.437367 33 1 0 5.969462 8.827325 2.422667 34 1 0 0.817102 6.479212 4.670732 35 1 0 -0.479685 10.458498 4.601711 36 1 0 3.664903 8.393017 6.687761 37 1 0 0.375213 4.764474 9.313896 38 1 0 0.125517 5.473127 11.440195 39 1 0 -0.468251 6.422567 13.633413 40 1 0 1.115618 10.230150 12.422584 41 1 0 1.703704 9.270433 10.205806 42 1 0 5.295581 8.177888 4.815001 43 1 0 5.571198 6.425174 4.985559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.110016 0.000000 3 F 5.954474 5.269211 0.000000 4 O 2.826585 4.943829 4.194620 0.000000 5 H 3.703533 5.103793 4.276332 0.978056 0.000000 6 N 7.602599 7.057527 3.896545 4.840581 4.145287 7 N 5.591989 6.031476 3.898655 2.769200 1.966387 8 N 5.643745 6.203580 2.868207 2.964229 2.541399 9 N 2.567368 5.641460 5.409467 4.190393 5.146804 10 N 9.355733 11.769100 12.390667 11.734029 12.703540 11 C 6.841724 6.559203 4.340875 4.041928 3.194226 12 C 6.909344 6.816636 2.884514 4.267993 3.794465 13 C 4.692789 6.145532 2.743468 2.421089 2.509855 14 C 3.351250 4.914047 2.964928 1.379825 1.912832 15 C 3.667250 3.697949 2.426314 2.479469 2.926014 16 C 3.522741 2.337997 3.591960 2.812466 3.148909 17 C 4.615683 1.339989 3.980052 4.140036 4.372756 18 C 5.541128 2.408770 3.569172 5.053161 5.327781 19 C 5.742707 3.562391 2.348702 4.833974 5.082520 20 C 5.088908 4.065716 1.350433 3.788185 4.037649 21 C 2.868352 4.857619 3.290349 2.400914 3.209583 22 C 1.744135 4.997573 4.713912 2.897212 3.853462 23 C 1.714779 5.951938 7.092879 4.492226 5.401170 24 C 2.544356 6.144208 6.718376 4.925165 5.887783 25 C 3.990176 7.180853 7.787864 6.380098 7.346646 26 C 4.704241 8.085799 9.122073 7.339854 8.292576 27 C 6.080139 9.174309 10.177284 8.674834 9.634671 28 C 6.766656 9.453899 10.075883 9.149780 10.118759 29 C 6.301401 8.703781 8.893150 8.409424 9.369537 30 C 4.984776 7.548443 7.669433 7.024727 7.983449 31 C 8.200655 10.720690 11.343279 10.580902 11.550262 32 H 7.354094 6.839271 5.305084 4.623332 3.685111 33 H 7.409349 7.285089 2.644470 4.951884 4.633503 34 H 2.936555 2.589837 4.464248 2.443692 2.779617 35 H 6.133242 2.692088 4.500935 6.010361 6.340647 36 H 3.746857 5.600137 3.119745 3.330759 4.068975 37 H 2.446078 6.530971 8.119791 5.261472 6.112095 38 H 4.425746 8.112098 9.445206 7.187591 8.107377 39 H 6.780146 9.953193 11.191237 9.467423 10.414397 40 H 7.129266 9.172074 9.047428 9.033581 9.976931 41 H 4.917680 7.104119 6.746607 6.579321 7.510967 42 H 5.280458 6.502919 2.253385 3.356151 3.544966 43 H 4.721872 6.971082 3.799237 2.593501 2.714678 6 7 8 9 10 6 N 0.000000 7 N 2.251756 0.000000 8 N 2.185679 1.350662 0.000000 9 N 8.192080 6.624714 6.143053 0.000000 10 N 15.697149 14.237282 13.664948 7.617215 0.000000 11 C 1.354345 1.321198 2.087840 7.825845 15.431780 12 C 1.320268 2.198999 1.342543 7.193769 14.600336 13 C 3.609663 2.430519 1.454074 4.889806 12.327754 14 C 4.487028 2.878377 2.439514 3.775151 11.375656 15 C 4.933479 3.739091 3.278141 3.615018 11.003170 16 C 5.575168 4.244018 4.212339 4.033157 11.155163 17 C 6.172842 5.202592 5.149061 4.820252 11.389861 18 C 6.435482 5.866610 5.511570 5.075805 11.241981 19 C 5.638157 5.318556 4.702594 5.038953 11.474548 20 C 4.721857 4.224841 3.485710 4.550920 11.527754 21 C 5.786674 4.343106 3.762497 2.408768 9.953178 22 C 7.089668 5.399549 5.043884 1.299911 8.874784 23 C 9.189820 7.251248 7.174414 2.307144 7.768526 24 C 9.306108 7.567026 7.248221 1.377396 6.864538 25 C 10.636257 8.979577 8.574455 2.458854 5.389655 26 C 11.809913 10.034133 9.735165 3.740073 4.831833 27 C 13.046848 11.337066 10.970584 4.878452 3.509098 28 C 13.226521 11.689450 11.177521 5.072492 2.596046 29 C 12.198931 10.807470 10.191078 4.224825 3.510740 30 C 10.869439 9.433551 8.850915 2.839255 4.834434 31 C 14.589966 13.098745 12.550235 6.477368 1.157657 32 H 2.150020 2.100849 3.128383 8.584972 16.197137 33 H 2.150559 3.226557 2.130054 7.329684 14.508696 34 H 5.889986 4.236247 4.479003 4.135471 11.249299 35 H 7.483884 6.951185 6.588780 5.458214 10.932475 36 H 6.037216 4.890587 4.041573 2.560255 9.707955 37 H 10.047111 8.026908 8.066570 3.349970 7.732223 38 H 11.843750 9.940094 9.778262 4.093863 5.635844 39 H 13.956707 12.174853 11.873849 5.844578 3.486013 40 H 12.524884 11.289766 10.572404 4.860089 3.488784 41 H 10.093837 8.809004 8.125276 2.463578 5.654281 42 H 3.931341 3.305150 2.068663 4.940373 12.118086 43 H 4.148892 2.782613 2.084989 5.092176 12.397238 11 12 13 14 15 11 C 0.000000 12 C 2.090462 0.000000 13 C 3.480003 2.539603 0.000000 14 C 4.065966 3.617878 1.516432 0.000000 15 C 4.671292 4.122605 2.677223 1.553529 0.000000 16 C 5.080103 5.056097 3.894124 2.587558 1.485267 17 C 5.811631 5.754143 4.987710 3.821402 2.457660 18 C 6.375352 5.882859 5.296880 4.361378 2.818382 19 C 5.796972 4.928497 4.472162 3.851895 2.412083 20 C 4.845985 3.859151 3.147597 2.661525 1.475323 21 C 5.491069 4.795127 2.596618 1.472718 1.574342 22 C 6.620785 6.176396 3.877639 2.617414 2.674524 23 C 8.505339 8.401654 6.079063 4.784823 4.870672 24 C 8.805520 8.378228 6.026813 4.829393 4.734685 25 C 10.207543 9.649185 7.301150 6.183411 5.980705 26 C 11.287170 10.867927 8.477653 7.327613 7.202104 27 C 12.581928 12.060940 9.680422 8.578646 8.382184 28 C 12.898037 12.168444 9.858263 8.844846 8.527707 29 C 11.974458 11.101559 8.874584 7.931728 7.533754 30 C 10.607990 9.796702 7.548302 6.561274 6.197867 31 C 14.299092 13.508257 11.219424 10.243007 9.891562 32 H 1.080200 3.134303 4.462080 4.884728 5.445451 33 H 3.149865 1.080284 2.876495 4.059105 4.419205 34 H 5.160171 5.481599 4.171998 2.768699 2.226853 35 H 7.446888 6.932898 6.316639 5.341640 3.790634 36 H 5.964286 4.895445 2.760793 2.186297 2.210125 37 H 9.275070 9.324066 7.023649 5.725037 5.841851 38 H 11.207485 10.977964 8.574763 7.378984 7.371767 39 H 13.432852 13.000226 10.595761 9.473811 9.323388 40 H 12.410471 11.386299 9.262568 8.416468 7.937028 41 H 9.934512 8.986378 6.836671 5.935040 5.487060 42 H 4.143855 2.666033 1.087443 2.175332 2.894858 43 H 3.893555 3.176483 1.093743 2.118452 3.544834 16 17 18 19 20 16 C 0.000000 17 C 1.346001 0.000000 18 C 2.417132 1.456729 0.000000 19 C 2.745445 2.359532 1.341766 0.000000 20 C 2.445021 2.738286 2.363656 1.328672 0.000000 21 C 2.636723 3.725747 4.042780 3.614348 2.649894 22 C 3.095859 4.132162 4.640761 4.571209 3.880760 23 C 4.720285 5.564916 6.297197 6.602069 6.139604 24 C 4.842151 5.575651 5.997475 6.179044 5.786451 25 C 6.106338 6.667624 6.900527 7.106542 6.859247 26 C 7.184742 7.735393 8.082455 8.396241 8.166682 27 C 8.394798 8.843413 9.057397 9.372123 9.232435 28 C 8.671925 9.022049 9.010022 9.236102 9.180253 29 C 7.812421 8.135626 7.975890 8.089468 8.047344 30 C 6.496575 6.917396 6.853194 6.941373 6.803963 31 C 10.040679 10.320314 10.225316 10.455798 10.466314 32 H 5.616854 6.277604 6.969525 6.540847 5.694686 33 H 5.522492 6.129362 6.008713 4.887337 3.869157 34 H 1.082882 2.109540 3.402677 3.827874 3.433292 35 H 3.300832 2.195999 1.088190 2.160724 3.330806 36 H 3.478843 4.379786 4.356249 3.682409 2.728221 37 H 5.537628 6.324092 7.146542 7.558869 7.142008 38 H 7.236023 7.861436 8.392518 8.768746 8.476176 39 H 9.261064 9.711607 9.997843 10.369428 10.229876 40 H 8.308406 8.543878 8.203145 8.235603 8.268082 41 H 5.939245 6.334346 6.119344 6.073509 5.937524 42 H 4.304777 5.241606 5.252243 4.229161 2.931637 43 H 4.676734 5.873162 6.281091 5.509167 4.187475 21 22 23 24 25 21 C 0.000000 22 C 1.477476 0.000000 23 C 3.888576 2.423276 0.000000 24 C 3.612704 2.216530 1.367987 0.000000 25 C 4.863689 3.586823 2.540212 1.475024 0.000000 26 C 6.097089 4.721764 3.024915 2.507432 1.400798 27 C 7.281605 5.973550 4.407906 3.778575 2.421844 28 C 7.448684 6.305980 5.209642 4.268509 2.793610 29 C 6.486027 5.516473 4.953299 3.763923 2.421387 30 C 5.124712 4.130402 3.771887 2.484850 1.400302 31 C 8.829754 7.726992 6.623906 5.706886 4.231998 32 H 6.321179 7.339547 9.051923 9.475932 10.908965 33 H 5.000327 6.450975 8.783998 8.596166 9.770687 34 H 2.969564 3.077385 4.280270 4.703767 6.055289 35 H 4.839631 5.240433 6.649208 6.260576 6.977848 36 H 1.085535 2.129200 4.483654 3.906420 4.937123 37 H 4.931139 3.482406 1.080020 2.211348 2.944261 38 H 6.292120 4.840075 2.725324 2.734153 2.161317 39 H 8.227315 6.869261 5.071723 4.655394 3.406632 40 H 6.948948 6.155132 5.896532 4.634526 3.406253 41 H 4.466252 3.729655 4.035621 2.673261 2.145447 42 H 2.752367 4.145198 6.481256 6.199236 7.340999 43 H 3.076301 4.100918 6.080485 6.111081 7.378902 26 27 28 29 30 26 C 0.000000 27 C 1.385623 0.000000 28 C 2.407896 1.399771 0.000000 29 C 2.788401 2.425814 1.398696 0.000000 30 C 2.414762 2.789898 2.408826 1.386810 0.000000 31 C 3.722445 2.455991 1.438389 2.456760 3.724415 32 H 11.926123 13.249365 13.639755 12.770378 11.393035 33 H 11.048088 12.171006 12.158195 11.017342 9.768141 34 H 6.987903 8.268859 8.717787 8.000992 6.668802 35 H 8.109254 8.968195 8.839678 7.823214 6.826322 36 H 6.256127 7.319335 7.302573 6.216190 4.926453 37 H 2.914763 4.248448 5.283895 5.309451 4.311081 38 H 1.084749 2.133972 3.386478 3.873053 3.402513 39 H 2.149983 1.084152 2.154859 3.406071 3.874015 40 H 3.872664 3.406147 2.153640 1.084294 2.150818 41 H 3.392438 3.873305 3.395468 2.149255 1.083489 42 H 8.599790 9.712842 9.736865 8.651722 7.385829 43 H 8.468719 9.680153 9.931110 9.027076 7.716940 31 32 33 34 35 31 C 0.000000 32 H 15.055041 0.000000 33 H 13.449290 4.165339 0.000000 34 H 10.116325 5.563330 6.092146 0.000000 35 H 9.969865 8.014264 7.000033 4.185826 0.000000 36 H 8.621589 6.891031 4.867303 3.980078 5.078920 37 H 6.626635 9.741872 9.761732 4.969363 7.440259 38 H 4.587893 11.771556 11.256916 6.878672 8.484401 39 H 2.672043 14.060314 13.149443 9.054557 9.892448 40 H 2.673188 13.252018 11.203842 8.616836 7.985187 41 H 4.603155 10.767891 8.886523 6.262109 6.130626 42 H 11.044201 5.193361 2.568880 4.791982 6.212921 43 H 11.290297 4.798112 3.535160 4.764815 7.282049 36 37 38 39 40 36 H 0.000000 37 H 5.557425 0.000000 38 H 6.605955 2.255146 0.000000 39 H 8.319118 4.703077 2.462560 0.000000 40 H 6.539275 6.331331 4.957282 4.297957 0.000000 41 H 4.122233 4.781637 4.293474 4.957441 2.486164 42 H 2.492513 7.490092 8.828278 10.680230 8.919596 43 H 3.225501 6.963526 8.498480 10.548002 9.467808 41 42 43 41 H 0.000000 42 H 6.569324 0.000000 43 H 7.092530 1.782431 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): 0.3255509 0.0636680 0.0617269 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 2864.6335037963 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92193.chk" B after Tr= 0.000913 -0.000266 0.000175 Rot= 1.000000 0.000004 0.000008 -0.000021 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36393867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2854 1712. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2496 1724. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430613 A.U. after 7 cycles NFock= 7 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 -0.000009931 -0.000035962 -0.000013617 2 9 -0.000019733 -0.000023361 -0.000002508 3 9 -0.000022700 0.000000047 0.000023531 4 8 0.000023700 -0.000026888 -0.000070800 5 1 -0.000018710 0.000012753 0.000086088 6 7 0.000024201 0.000022661 -0.000074124 7 7 0.000022231 0.000018931 0.000000684 8 7 0.000009186 -0.000006649 -0.000026042 9 7 -0.000006243 0.000010086 0.000016701 10 7 -0.000012572 -0.000000740 0.000013139 11 6 -0.000011176 -0.000001423 0.000037865 12 6 -0.000033164 -0.000025922 0.000039730 13 6 -0.000012880 -0.000002374 0.000005554 14 6 0.000030705 0.000024788 -0.000012865 15 6 -0.000031570 -0.000003623 0.000059715 16 6 -0.000017471 0.000018189 -0.000003051 17 6 0.000031836 0.000001261 -0.000008822 18 6 -0.000018391 0.000017784 0.000009878 19 6 0.000011163 -0.000017936 -0.000035219 20 6 0.000017449 0.000030449 -0.000010334 21 6 -0.000015912 -0.000015005 -0.000026650 22 6 -0.000002132 -0.000004721 0.000022235 23 6 0.000020670 0.000016479 -0.000016107 24 6 0.000004334 0.000004969 -0.000002321 25 6 0.000005117 0.000026232 0.000001231 26 6 0.000013285 -0.000013505 -0.000037223 27 6 -0.000010497 0.000027576 0.000044273 28 6 -0.000004478 -0.000035587 -0.000023563 29 6 -0.000008218 0.000027414 0.000034833 30 6 -0.000004733 -0.000048489 -0.000024029 31 6 0.000016992 0.000009199 0.000001050 32 1 0.000002037 0.000003306 -0.000002357 33 1 -0.000001798 0.000000746 0.000006667 34 1 0.000002101 -0.000000312 -0.000001148 35 1 0.000010006 -0.000005736 0.000011047 36 1 0.000003574 0.000003813 -0.000005632 37 1 0.000005268 0.000001472 -0.000006546 38 1 0.000005368 0.000003284 0.000003180 39 1 0.000004660 0.000001641 -0.000004609 40 1 -0.000003079 -0.000009704 -0.000001341 41 1 0.000001250 0.000000670 -0.000004150 42 1 -0.000001860 -0.000002881 0.000003259 43 1 0.000002116 -0.000002932 -0.000007604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086088 RMS 0.000021517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088555 RMS 0.000012091 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= -1.35D-07 DEPred=-1.44D-07 R= 9.39D-01 Trust test= 9.39D-01 RLast= 4.27D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00233 0.00824 0.01050 0.01096 0.01160 Eigenvalues --- 0.01448 0.01490 0.01612 0.01701 0.01785 Eigenvalues --- 0.01814 0.01858 0.01918 0.01962 0.02064 Eigenvalues --- 0.02092 0.02103 0.02147 0.02153 0.02182 Eigenvalues --- 0.02183 0.02206 0.02210 0.02213 0.02312 Eigenvalues --- 0.02357 0.02373 0.02397 0.02470 0.02521 Eigenvalues --- 0.02559 0.02569 0.02666 0.02929 0.03532 Eigenvalues --- 0.03835 0.04762 0.05726 0.05870 0.07140 Eigenvalues --- 0.08079 0.09191 0.09291 0.11271 0.12923 Eigenvalues --- 0.13596 0.15671 0.15799 0.15956 0.15990 Eigenvalues --- 0.16000 0.16000 0.16001 0.16008 0.16069 Eigenvalues --- 0.16601 0.17714 0.17929 0.20387 0.21112 Eigenvalues --- 0.22013 0.22296 0.22935 0.23107 0.23280 Eigenvalues --- 0.23854 0.24143 0.24372 0.24596 0.24638 Eigenvalues --- 0.24988 0.24999 0.25305 0.25960 0.26796 Eigenvalues --- 0.29813 0.30180 0.30307 0.31738 0.33123 Eigenvalues --- 0.33336 0.33443 0.34227 0.34525 0.34966 Eigenvalues --- 0.35001 0.35118 0.35205 0.35299 0.35345 Eigenvalues --- 0.35425 0.35441 0.35617 0.35631 0.35753 Eigenvalues --- 0.35915 0.35961 0.36695 0.40194 0.41904 Eigenvalues --- 0.42390 0.42496 0.44563 0.45721 0.46361 Eigenvalues --- 0.46690 0.47735 0.47877 0.48977 0.49350 Eigenvalues --- 0.50061 0.51578 0.51815 0.53561 0.54561 Eigenvalues --- 0.55153 0.56925 0.57774 0.60425 0.61734 Eigenvalues --- 0.64102 0.65219 1.29510 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.23915605D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34161 0.09721 -0.28968 -0.11640 -0.15309 RFO-DIIS coefs: 0.06914 0.05422 -0.00437 -0.00661 0.00798 Iteration 1 RMS(Cart)= 0.00061975 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29594 0.00002 0.00010 -0.00000 0.00010 3.29603 R2 3.24046 -0.00001 -0.00001 -0.00001 -0.00002 3.24044 R3 2.53221 0.00002 -0.00016 0.00012 -0.00004 2.53217 R4 2.55195 -0.00003 0.00011 -0.00010 0.00002 2.55196 R5 1.84826 -0.00009 0.00001 -0.00016 -0.00015 1.84811 R6 2.60749 0.00001 0.00013 -0.00004 0.00009 2.60758 R7 2.55934 0.00002 0.00002 0.00004 0.00006 2.55940 R8 2.49494 0.00003 -0.00009 0.00010 0.00001 2.49495 R9 2.55238 -0.00003 0.00010 -0.00009 0.00001 2.55239 R10 2.49670 -0.00000 -0.00004 0.00001 -0.00003 2.49667 R11 2.53704 -0.00002 0.00007 -0.00008 -0.00001 2.53703 R12 2.74780 0.00002 0.00002 -0.00001 0.00001 2.74781 R13 2.45648 0.00001 -0.00004 0.00003 -0.00001 2.45647 R14 2.60290 -0.00003 0.00012 -0.00009 0.00002 2.60292 R15 2.18766 0.00001 0.00001 0.00000 0.00002 2.18767 R16 2.04128 0.00000 -0.00004 0.00002 -0.00002 2.04126 R17 2.04144 -0.00000 -0.00004 0.00002 -0.00002 2.04142 R18 2.86564 0.00000 0.00013 -0.00009 0.00004 2.86568 R19 2.05497 -0.00000 -0.00002 -0.00000 -0.00002 2.05495 R20 2.06687 0.00000 -0.00007 0.00003 -0.00003 2.06684 R21 2.93575 0.00002 -0.00014 0.00019 0.00005 2.93579 R22 2.78303 -0.00000 -0.00005 0.00001 -0.00003 2.78300 R23 2.80675 -0.00000 -0.00008 0.00002 -0.00006 2.80669 R24 2.78796 0.00002 -0.00000 0.00004 0.00003 2.78799 R25 2.97508 -0.00002 -0.00012 0.00000 -0.00012 2.97496 R26 2.54357 -0.00001 0.00006 -0.00005 0.00001 2.54358 R27 2.04635 -0.00000 -0.00001 0.00001 -0.00001 2.04634 R28 2.75282 0.00001 0.00003 -0.00001 0.00001 2.75283 R29 2.53557 0.00001 0.00002 0.00002 0.00003 2.53560 R30 2.05638 -0.00001 0.00001 -0.00002 -0.00001 2.05637 R31 2.51083 -0.00001 -0.00005 0.00003 -0.00002 2.51081 R32 2.79203 -0.00000 0.00003 -0.00001 0.00002 2.79205 R33 2.05136 0.00000 -0.00004 0.00002 -0.00002 2.05135 R34 2.58512 0.00000 0.00001 -0.00000 0.00001 2.58513 R35 2.04094 -0.00001 -0.00002 -0.00000 -0.00003 2.04092 R36 2.78739 0.00000 -0.00001 0.00001 -0.00000 2.78739 R37 2.64713 -0.00000 0.00004 -0.00002 0.00001 2.64714 R38 2.64619 -0.00003 0.00013 -0.00011 0.00002 2.64621 R39 2.61845 0.00004 -0.00007 0.00010 0.00002 2.61847 R40 2.04988 -0.00001 -0.00003 -0.00000 -0.00003 2.04985 R41 2.64518 -0.00002 0.00006 -0.00006 -0.00000 2.64518 R42 2.04875 -0.00001 -0.00001 -0.00001 -0.00002 2.04873 R43 2.64315 -0.00000 0.00004 -0.00003 0.00002 2.64317 R44 2.71816 0.00002 -0.00012 0.00009 -0.00004 2.71812 R45 2.62069 0.00003 -0.00012 0.00011 -0.00001 2.62068 R46 2.04902 -0.00001 0.00000 -0.00002 -0.00002 2.04900 R47 2.04750 0.00000 -0.00005 0.00003 -0.00002 2.04748 A1 1.55237 -0.00003 0.00006 -0.00011 -0.00005 1.55232 A2 1.87110 0.00002 -0.00020 0.00024 0.00004 1.87114 A3 1.79431 -0.00005 0.00001 -0.00008 -0.00007 1.79423 A4 1.79377 0.00000 -0.00003 0.00003 -0.00001 1.79377 A5 1.91063 -0.00000 -0.00003 0.00001 -0.00002 1.91061 A6 2.09582 0.00002 -0.00019 0.00012 -0.00007 2.09575 A7 2.27670 -0.00002 0.00022 -0.00013 0.00009 2.27679 A8 1.95012 -0.00001 0.00001 -0.00004 -0.00003 1.95009 A9 2.00040 0.00002 0.00004 -0.00000 0.00004 2.00045 A10 2.15818 -0.00001 0.00003 -0.00003 -0.00000 2.15817 A11 2.12460 -0.00001 -0.00007 0.00003 -0.00004 2.12457 A12 1.92563 0.00003 0.00002 0.00004 0.00006 1.92568 A13 2.21573 -0.00001 0.00003 0.00001 0.00004 2.21577 A14 2.14178 -0.00002 -0.00005 -0.00004 -0.00009 2.14169 A15 1.92687 0.00004 -0.00002 0.00003 0.00002 1.92689 A16 1.88670 -0.00001 0.00002 0.00003 0.00005 1.88675 A17 1.90275 -0.00001 0.00009 -0.00011 -0.00002 1.90273 A18 1.95951 -0.00002 0.00013 -0.00009 0.00004 1.95955 A19 1.87449 -0.00000 -0.00020 0.00012 -0.00008 1.87441 A20 1.91301 0.00001 -0.00002 0.00001 -0.00001 1.91300 A21 1.97821 -0.00000 -0.00014 0.00004 -0.00010 1.97811 A22 2.01191 0.00000 0.00002 0.00000 0.00002 2.01193 A23 2.00007 -0.00001 -0.00004 -0.00001 -0.00006 2.00002 A24 2.11875 0.00001 0.00004 0.00006 0.00010 2.11885 A25 2.10494 0.00001 0.00021 -0.00008 0.00012 2.10507 A26 2.03740 0.00001 -0.00008 -0.00002 -0.00010 2.03730 A27 2.14600 -0.00000 -0.00010 0.00002 -0.00008 2.14592 A28 1.94343 -0.00001 0.00005 -0.00003 0.00002 1.94345 A29 2.07705 0.00001 0.00002 0.00009 0.00011 2.07716 A30 2.10540 0.00000 0.00006 -0.00002 0.00003 2.10544 A31 2.10110 0.00001 0.00013 -0.00003 0.00010 2.10120 A32 2.08432 -0.00000 -0.00008 0.00002 -0.00006 2.08426 A33 2.09766 -0.00000 -0.00005 0.00001 -0.00004 2.09763 A34 2.11219 -0.00002 0.00013 -0.00013 0.00000 2.11220 A35 2.07456 0.00002 0.00003 0.00004 0.00006 2.07462 A36 2.07915 0.00000 -0.00018 0.00008 -0.00010 2.07905 A37 2.00513 -0.00001 0.00005 -0.00003 0.00002 2.00515 A38 2.06944 0.00001 -0.00011 0.00007 -0.00004 2.06940 A39 2.18555 -0.00000 0.00006 -0.00007 -0.00001 2.18554 A40 2.17349 0.00000 0.00000 -0.00003 -0.00003 2.17346 A41 2.06406 -0.00000 -0.00016 0.00007 -0.00008 2.06398 A42 2.13777 0.00000 0.00011 -0.00009 0.00002 2.13779 A43 2.06982 0.00000 0.00006 0.00003 0.00009 2.06991 A44 2.18248 -0.00000 0.00002 0.00003 0.00005 2.18253 A45 2.03539 -0.00001 -0.00005 -0.00000 -0.00006 2.03533 A46 2.13599 -0.00000 -0.00006 0.00003 -0.00002 2.13597 A47 1.93820 -0.00001 0.00008 -0.00010 -0.00003 1.93817 A48 1.94488 0.00001 0.00002 -0.00002 0.00001 1.94489 A49 1.99337 0.00002 -0.00006 0.00009 0.00004 1.99340 A50 2.19269 -0.00001 -0.00008 0.00003 -0.00004 2.19265 A51 2.09706 -0.00001 0.00013 -0.00012 0.00001 2.09707 A52 1.93288 0.00003 -0.00006 0.00011 0.00005 1.93293 A53 2.10202 -0.00002 0.00017 -0.00014 0.00003 2.10204 A54 2.24827 -0.00001 -0.00011 0.00004 -0.00007 2.24820 A55 1.99593 -0.00001 0.00004 -0.00004 -0.00000 1.99593 A56 2.07781 -0.00001 0.00001 -0.00002 -0.00001 2.07780 A57 2.20942 0.00001 -0.00005 0.00006 0.00001 2.20942 A58 2.11777 0.00001 -0.00004 0.00004 -0.00001 2.11776 A59 2.08671 -0.00000 0.00002 -0.00001 0.00000 2.08672 A60 2.07870 -0.00000 0.00003 -0.00002 0.00000 2.07871 A61 2.10698 0.00000 -0.00002 0.00001 -0.00000 2.10698 A62 2.09929 0.00000 0.00002 -0.00001 0.00001 2.09930 A63 2.07687 -0.00000 -0.00000 -0.00001 -0.00001 2.07686 A64 2.08818 -0.00000 -0.00002 -0.00000 -0.00002 2.08816 A65 2.10398 0.00000 -0.00002 0.00001 -0.00001 2.10397 A66 2.09102 0.00000 0.00004 -0.00001 0.00003 2.09104 A67 2.09765 0.00000 0.00004 -0.00001 0.00004 2.09768 A68 2.09157 0.00000 -0.00003 0.00001 -0.00002 2.09156 A69 2.09396 -0.00001 -0.00001 -0.00000 -0.00002 2.09394 A70 2.08938 -0.00000 -0.00001 -0.00001 -0.00003 2.08935 A71 2.09041 0.00000 0.00002 0.00000 0.00002 2.09043 A72 2.10339 0.00000 -0.00000 0.00001 0.00001 2.10340 A73 2.10545 0.00001 -0.00002 0.00003 0.00001 2.10546 A74 2.07582 -0.00001 0.00003 -0.00003 -0.00000 2.07582 A75 2.10191 -0.00000 -0.00001 -0.00000 -0.00001 2.10190 A76 3.14118 -0.00002 0.00010 -0.00012 -0.00002 3.14117 A77 3.14190 -0.00001 -0.00001 -0.00028 -0.00029 3.14161 D1 0.01094 -0.00000 0.00005 0.00003 0.00008 0.01102 D2 3.14032 -0.00000 -0.00013 0.00020 0.00007 3.14039 D3 -0.01227 0.00000 -0.00005 -0.00003 -0.00007 -0.01234 D4 3.12491 -0.00000 -0.00006 -0.00005 -0.00011 3.12480 D5 -0.87632 -0.00000 -0.00014 -0.00010 -0.00024 -0.87656 D6 1.67574 0.00001 -0.00025 0.00008 -0.00017 1.67558 D7 2.89638 -0.00000 -0.00026 0.00002 -0.00024 2.89614 D8 -0.00759 -0.00000 0.00005 -0.00014 -0.00010 -0.00769 D9 3.13396 -0.00000 -0.00005 0.00003 -0.00002 3.13394 D10 0.00692 0.00000 -0.00002 0.00009 0.00006 0.00698 D11 -3.12490 -0.00000 -0.00013 0.00007 -0.00006 -3.12496 D12 -0.00037 -0.00000 0.00003 -0.00008 -0.00005 -0.00042 D13 3.13403 0.00000 0.00036 -0.00020 0.00016 3.13419 D14 0.00503 0.00000 -0.00005 0.00014 0.00009 0.00513 D15 -3.13652 -0.00000 0.00004 -0.00003 0.00001 -3.13650 D16 -0.00438 -0.00000 -0.00000 -0.00001 -0.00001 -0.00439 D17 3.12793 0.00000 0.00010 0.00001 0.00011 3.12804 D18 -3.13779 -0.00000 -0.00037 0.00013 -0.00024 -3.13804 D19 -0.00549 0.00000 -0.00027 0.00015 -0.00012 -0.00561 D20 -0.85704 -0.00001 -0.00031 -0.00007 -0.00038 -0.85742 D21 -3.00660 -0.00001 -0.00048 0.00000 -0.00047 -3.00707 D22 1.19817 0.00000 -0.00051 0.00003 -0.00048 1.19769 D23 2.27564 -0.00001 0.00009 -0.00022 -0.00013 2.27551 D24 0.12609 -0.00001 -0.00007 -0.00015 -0.00022 0.12587 D25 -1.95233 0.00000 -0.00011 -0.00012 -0.00023 -1.95256 D26 -0.00633 0.00000 -0.00004 -0.00003 -0.00006 -0.00640 D27 -3.13645 -0.00000 0.00013 -0.00018 -0.00005 -3.13650 D28 -0.00354 0.00000 0.00000 0.00000 0.00000 -0.00353 D29 -3.13766 0.00000 0.00002 0.00006 0.00008 -3.13758 D30 1.19076 0.00001 0.00036 0.00008 0.00044 1.19120 D31 -1.32103 -0.00000 0.00048 -0.00008 0.00040 -1.32063 D32 -2.62383 0.00000 0.00037 -0.00001 0.00037 -2.62346 D33 -2.98584 0.00001 0.00046 0.00008 0.00054 -2.98530 D34 0.78555 -0.00000 0.00059 -0.00008 0.00050 0.78606 D35 -0.51724 0.00001 0.00048 -0.00001 0.00047 -0.51678 D36 -0.88175 0.00001 0.00038 0.00012 0.00050 -0.88125 D37 2.88964 -0.00001 0.00050 -0.00004 0.00046 2.89010 D38 1.58684 0.00000 0.00039 0.00003 0.00042 1.58727 D39 -0.04415 -0.00002 -0.00013 -0.00015 -0.00028 -0.04443 D40 -2.56318 -0.00001 0.00008 -0.00009 -0.00001 -2.56319 D41 2.45642 -0.00001 -0.00031 0.00003 -0.00028 2.45614 D42 -0.06261 0.00000 -0.00010 0.00009 -0.00001 -0.06263 D43 0.07319 0.00000 -0.00013 0.00008 -0.00005 0.07315 D44 2.66153 -0.00000 -0.00015 0.00010 -0.00005 2.66149 D45 -2.38759 0.00001 -0.00011 0.00016 0.00004 -2.38755 D46 0.20075 0.00000 -0.00013 0.00018 0.00004 0.20079 D47 -2.89175 0.00001 0.00062 0.00003 0.00064 -2.89111 D48 0.26474 0.00000 0.00068 -0.00014 0.00054 0.26529 D49 -0.30326 -0.00000 0.00038 -0.00001 0.00037 -0.30290 D50 2.85323 -0.00000 0.00045 -0.00018 0.00027 2.85350 D51 2.26896 0.00000 0.00060 0.00004 0.00065 2.26960 D52 -0.85773 0.00000 0.00067 -0.00013 0.00055 -0.85719 D53 0.10421 -0.00001 -0.00088 -0.00011 -0.00099 0.10322 D54 3.08735 -0.00001 -0.00077 -0.00001 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-0.00054 2.62600 D73 2.71997 0.00001 0.00067 0.00006 0.00073 2.72071 D74 -0.25610 0.00001 0.00058 -0.00005 0.00053 -0.25557 D75 -0.14370 -0.00001 0.00046 -0.00002 0.00044 -0.14326 D76 2.98501 -0.00000 0.00027 0.00015 0.00043 2.98544 D77 1.17238 0.00001 0.00041 0.00011 0.00052 1.17289 D78 -1.98210 0.00001 0.00022 0.00028 0.00050 -1.98159 D79 -2.75630 0.00000 0.00050 -0.00005 0.00046 -2.75584 D80 0.37241 0.00000 0.00031 0.00013 0.00045 0.37286 D81 0.01171 -0.00000 0.00004 0.00002 0.00006 0.01177 D82 -3.13801 -0.00000 0.00002 -0.00004 -0.00003 -3.13804 D83 -3.12499 0.00000 0.00005 0.00004 0.00009 -3.12490 D84 0.00847 0.00000 0.00003 -0.00002 0.00001 0.00848 D85 -3.00933 0.00000 0.00027 0.00003 0.00031 -3.00903 D86 0.13297 0.00000 0.00027 0.00002 0.00030 0.13326 D87 0.14073 0.00000 0.00029 0.00010 0.00040 0.14113 D88 -3.00015 0.00000 0.00030 0.00009 0.00039 -2.99977 D89 -3.13353 0.00000 0.00004 -0.00001 0.00003 -3.13350 D90 0.01808 0.00000 0.00002 0.00003 0.00005 0.01813 D91 0.00736 0.00000 0.00004 0.00000 0.00004 0.00739 D92 -3.12422 0.00000 0.00001 0.00005 0.00006 -3.12416 D93 3.13501 -0.00000 -0.00003 0.00001 -0.00002 3.13499 D94 -0.00535 0.00000 -0.00003 0.00002 -0.00002 -0.00537 D95 -0.00589 -0.00000 -0.00003 -0.00000 -0.00003 -0.00592 D96 3.13693 -0.00000 -0.00003 0.00000 -0.00003 3.13690 D97 -0.00377 -0.00000 -0.00001 -0.00002 -0.00003 -0.00379 D98 -3.14053 0.00000 -0.00002 0.00002 -0.00000 -3.14053 D99 3.12793 -0.00000 0.00001 -0.00006 -0.00005 3.12789 D100 -0.00883 -0.00000 0.00000 -0.00003 -0.00002 -0.00886 D101 -0.00136 0.00000 -0.00002 0.00003 0.00001 -0.00136 D102 -3.14008 0.00000 0.00001 0.00001 0.00002 -3.14007 D103 3.13544 -0.00000 -0.00002 -0.00000 -0.00002 3.13542 D104 -0.00328 -0.00000 0.00001 -0.00002 -0.00001 -0.00329 D105 0.00280 -0.00000 0.00003 -0.00003 0.00000 0.00280 D106 -3.14006 0.00000 0.00002 -0.00000 0.00001 -3.14005 D107 3.14152 -0.00000 0.00000 -0.00001 -0.00001 3.14151 D108 -0.00134 -0.00000 -0.00001 0.00001 0.00000 -0.00134 D109 0.00087 0.00000 -0.00000 0.00002 0.00001 0.00089 D110 3.14122 0.00000 -0.00000 0.00001 0.00001 3.14123 D111 -3.13944 -0.00000 0.00001 -0.00001 0.00000 -3.13944 D112 0.00090 -0.00000 0.00001 -0.00002 -0.00000 0.00090 Item Value Threshold Converged? Maximum Force 0.000089 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.002468 0.000006 NO RMS Displacement 0.000620 0.000004 NO Predicted change in Energy=-9.233598D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582829 5.331563 7.263804 2 9 0 -1.127214 7.964491 3.822335 3 9 0 3.875141 9.621136 3.828878 4 8 0 3.100704 5.640027 4.899505 5 1 0 3.275813 5.389115 3.970624 6 7 0 5.298563 7.399315 0.961348 7 7 0 4.416359 5.999951 2.489121 8 7 0 4.968163 7.072424 3.097082 9 7 0 2.036991 7.549493 8.474697 10 7 0 -0.333980 9.377019 15.479015 11 6 0 4.636644 6.244061 1.209508 12 6 0 5.485095 7.895187 2.170662 13 6 0 4.926076 7.190649 4.545737 14 6 0 3.519033 6.945674 5.055491 15 6 0 2.406762 8.020466 4.909868 16 6 0 1.047089 7.532234 4.565121 17 6 0 0.102278 8.391787 4.140581 18 6 0 0.338554 9.823725 4.266308 19 6 0 1.627519 10.191043 4.202854 20 6 0 2.655095 9.361041 4.346113 21 6 0 3.043130 7.598790 6.286670 22 6 0 2.260354 6.936445 7.350404 23 6 0 0.956659 5.544970 8.845826 24 6 0 1.298598 6.773603 9.340736 25 6 0 0.947292 7.316306 10.666538 26 6 0 0.336862 6.517760 11.642220 27 6 0 0.003650 7.043380 12.880235 28 6 0 0.284148 8.385778 13.160662 29 6 0 0.898948 9.191986 12.197114 30 6 0 1.226795 8.656569 10.960556 31 6 0 -0.058241 8.935233 14.445098 32 1 0 4.307669 5.564760 0.436761 33 1 0 5.969217 8.827425 2.422753 34 1 0 0.817190 6.479386 4.671323 35 1 0 -0.479192 10.458603 4.601517 36 1 0 3.665507 8.392530 6.687909 37 1 0 0.375688 4.764279 9.314236 38 1 0 0.126432 5.472891 11.440690 39 1 0 -0.467827 6.422554 13.633659 40 1 0 1.114443 10.230565 12.422026 41 1 0 1.702985 9.270612 10.205490 42 1 0 5.296172 8.177033 4.815146 43 1 0 5.571009 6.424138 4.984778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.110807 0.000000 3 F 5.954313 5.269541 0.000000 4 O 2.826483 4.943554 4.194667 0.000000 5 H 3.703315 5.103057 4.276598 0.977977 0.000000 6 N 7.602843 7.056576 3.896838 4.840946 4.145861 7 N 5.592247 6.030595 3.898827 2.769556 1.966931 8 N 5.643816 6.202854 2.868128 2.964439 2.541782 9 N 2.567438 5.641710 5.408710 4.190412 5.146707 10 N 9.355724 11.768715 12.389592 11.734062 12.703427 11 C 6.841998 6.558109 4.341155 4.042282 3.194770 12 C 6.909409 6.815823 2.884534 4.268214 3.794889 13 C 4.692696 6.145280 2.743286 2.421067 2.509910 14 C 3.351251 4.913885 2.964707 1.379872 1.912843 15 C 3.667435 3.697951 2.426277 2.479547 2.925993 16 C 3.523189 2.337984 3.592136 2.812401 3.148586 17 C 4.616440 1.339967 3.980320 4.139892 4.372213 18 C 5.541906 2.408803 3.569291 5.053092 5.327352 19 C 5.743340 3.562426 2.348714 4.833979 5.082255 20 C 5.089142 4.065778 1.350442 3.788239 4.037632 21 C 2.868377 4.857824 3.289813 2.400895 3.209497 22 C 1.744186 4.997976 4.713411 2.897205 3.853349 23 C 1.714767 5.952485 7.092421 4.492151 5.400960 24 C 2.544388 6.144552 6.717707 4.925151 5.887638 25 C 3.990202 7.181005 7.787049 6.380108 7.346519 26 C 4.704256 8.086232 9.121331 7.339854 8.292446 27 C 6.080166 9.174576 10.176459 8.674860 9.634563 28 C 6.766664 9.453771 10.074896 9.149801 10.118639 29 C 6.301437 8.703390 8.892090 8.409474 9.369443 30 C 4.984817 7.548148 7.668439 7.024771 7.983350 31 C 8.200643 10.720455 11.342226 10.580911 11.550129 32 H 7.354430 6.838038 5.305443 4.623690 3.685616 33 H 7.409266 7.284423 2.644300 4.951987 4.633822 34 H 2.936777 2.589792 4.464457 2.443569 2.779298 35 H 6.134023 2.692146 4.500948 6.010252 6.340173 36 H 3.746828 5.600438 3.118891 3.330716 4.068906 37 H 2.446073 6.531543 8.119384 5.261416 6.111901 38 H 4.425771 8.112893 9.444598 7.187582 8.107250 39 H 6.780155 9.953614 11.190443 9.467429 10.414273 40 H 7.129296 9.171412 9.046272 9.033637 9.976841 41 H 4.917729 7.103566 6.745539 6.579381 7.510883 42 H 5.280297 6.503132 2.253328 3.356128 3.545075 43 H 4.721574 6.970663 3.799062 2.593166 2.714352 6 7 8 9 10 6 N 0.000000 7 N 2.251798 0.000000 8 N 2.185722 1.350668 0.000000 9 N 8.192119 6.624923 6.143136 0.000000 10 N 15.697117 14.237544 13.665144 7.617205 0.000000 11 C 1.354375 1.321183 2.087828 7.825939 15.431829 12 C 1.320273 2.198984 1.342539 7.193733 14.600333 13 C 3.609727 2.430482 1.454080 4.890022 12.328219 14 C 4.487150 2.878514 2.439551 3.775185 11.375720 15 C 4.933472 3.739114 3.278072 3.614769 11.002671 16 C 5.574933 4.243778 4.212053 4.032988 11.154535 17 C 6.172025 5.201874 5.148441 4.820491 11.389517 18 C 6.434455 5.865845 5.510901 5.076156 11.241737 19 C 5.637168 5.317872 4.701959 5.039256 11.474403 20 C 4.721538 4.224618 3.485416 4.550711 11.527200 21 C 5.786693 4.343204 3.762484 2.408778 9.953199 22 C 7.089781 5.399764 5.043954 1.299906 8.874756 23 C 9.189979 7.251499 7.174493 2.307155 7.768497 24 C 9.306200 7.567271 7.248325 1.377407 6.864514 25 C 10.636313 8.979831 8.574588 2.458859 5.389632 26 C 11.810023 10.034423 9.735296 3.740068 4.831810 27 C 13.046940 11.337372 10.970749 4.878461 3.509063 28 C 13.226516 11.689702 11.177681 5.072484 2.596036 29 C 12.198882 10.807701 10.191253 4.224845 3.510729 30 C 10.869413 9.433777 8.851078 2.839283 4.834412 31 C 14.589925 13.098982 12.550389 6.477342 1.157666 32 H 2.150036 2.100806 3.128356 8.585078 16.197148 33 H 2.150576 3.226512 2.129989 7.329499 14.508561 34 H 5.890067 4.236258 4.478897 4.135057 11.248452 35 H 7.482815 6.950411 6.588111 5.458537 10.932103 36 H 6.037122 4.890607 4.041489 2.560349 9.708175 37 H 10.047331 8.027210 8.066683 3.349951 7.732109 38 H 11.843929 9.940415 9.778378 4.093852 5.635802 39 H 13.956818 12.175163 11.873996 5.844569 3.485989 40 H 12.524774 11.289966 10.572587 4.860107 3.488789 41 H 10.093764 8.809198 8.125447 2.463626 5.654257 42 H 3.931489 3.305170 2.068694 4.940484 12.118444 43 H 4.148877 2.782347 2.084969 5.092666 12.398283 11 12 13 14 15 11 C 0.000000 12 C 2.090431 0.000000 13 C 3.479975 2.539656 0.000000 14 C 4.066067 3.617902 1.516455 0.000000 15 C 4.671258 4.122509 2.677337 1.553554 0.000000 16 C 5.079807 5.055795 3.894047 2.587474 1.485238 17 C 5.810713 5.753426 4.987576 3.821323 2.457707 18 C 6.374292 5.881996 5.296842 4.361356 2.818403 19 C 5.796000 4.927642 4.472182 3.851913 2.412155 20 C 4.845656 3.858784 3.147666 2.661503 1.475341 21 C 5.491097 4.795057 2.596712 1.472700 1.574281 22 C 6.620933 6.176396 3.877738 2.617438 2.674463 23 C 8.505550 8.401671 6.079088 4.784807 4.870590 24 C 8.805670 8.378226 6.026985 4.829417 4.734478 25 C 10.207666 9.649180 7.301420 6.183451 5.980397 26 C 11.287361 10.867935 8.477839 7.327641 7.201887 27 C 12.582107 12.060961 9.680694 8.578700 8.381909 28 C 12.898111 12.168428 9.858640 8.844896 8.527283 29 C 11.974478 11.101540 8.875060 7.931806 7.533254 30 C 10.608026 9.796687 7.548743 6.561350 6.197401 31 C 14.299133 13.508222 11.219820 10.243044 9.891090 32 H 1.080190 3.134267 4.462020 4.884827 5.445422 33 H 3.149838 1.080274 2.876497 4.059027 4.419051 34 H 5.160210 5.481527 4.171884 2.768567 2.226785 35 H 7.445795 6.932018 6.316610 5.341588 3.790557 36 H 5.964219 4.895281 2.760880 2.186238 2.210046 37 H 9.275350 9.324123 7.023667 5.725034 5.841787 38 H 11.207756 10.977987 8.574827 7.378997 7.371681 39 H 13.433057 13.000240 10.595966 9.473842 9.323149 40 H 12.410426 11.386266 9.263130 8.416555 7.936444 41 H 9.934488 8.986357 6.837205 5.935137 5.486509 42 H 4.143909 2.666163 1.087430 2.175370 2.895199 43 H 3.893344 3.176573 1.093725 2.118397 3.544903 16 17 18 19 20 16 C 0.000000 17 C 1.346006 0.000000 18 C 2.417072 1.456736 0.000000 19 C 2.745433 2.359568 1.341783 0.000000 20 C 2.445032 2.738352 2.363643 1.328661 0.000000 21 C 2.636729 3.726010 4.043134 3.614695 2.649880 22 C 3.095929 4.132587 4.641266 4.571647 3.880754 23 C 4.720364 5.565399 6.297760 6.602518 6.139585 24 C 4.842032 5.575958 5.997895 6.179394 5.786292 25 C 6.106052 6.667745 6.900772 7.106760 6.858958 26 C 7.184630 7.735735 8.082913 8.396604 8.166494 27 C 8.394573 8.843612 9.057715 9.372388 9.232169 28 C 8.671444 9.021916 9.010005 9.236122 9.179804 29 C 7.811788 8.135276 7.975639 8.089321 8.046792 30 C 6.496000 6.917131 6.853042 6.941306 6.803468 31 C 10.040125 10.320086 10.225196 10.455736 10.465802 32 H 5.616555 6.276597 6.968363 6.539813 5.694363 33 H 5.522193 6.128759 6.007968 4.886570 3.868781 34 H 1.082877 2.109518 3.402607 3.827858 3.433307 35 H 3.300680 2.195973 1.088183 2.160729 3.330710 36 H 3.478858 4.380123 4.356729 3.682872 2.728178 37 H 5.537730 6.324577 7.147094 7.559304 7.142000 38 H 7.236156 7.862069 8.393242 8.769292 8.476135 39 H 9.260925 9.711922 9.998273 10.369767 10.229656 40 H 8.307615 8.543296 8.202637 8.235265 8.267409 41 H 5.938511 6.333854 6.118945 6.073263 5.936917 42 H 4.304995 5.241916 5.252694 4.229675 2.932090 43 H 4.676520 5.872932 6.281081 5.509273 4.187582 21 22 23 24 25 21 C 0.000000 22 C 1.477487 0.000000 23 C 3.888550 2.423244 0.000000 24 C 3.612706 2.216509 1.367990 0.000000 25 C 4.863700 3.586805 2.540219 1.475024 0.000000 26 C 6.097084 4.721738 3.024944 2.507433 1.400805 27 C 7.281622 5.973540 4.407937 3.778588 2.421859 28 C 7.448698 6.305954 5.209632 4.268496 2.793597 29 C 6.486073 5.516475 4.953300 3.763933 2.421399 30 C 5.124762 4.130408 3.771884 2.484861 1.400312 31 C 8.829753 7.726948 6.623877 5.706853 4.231966 32 H 6.321216 7.339719 9.052184 9.476105 10.909096 33 H 5.000139 6.450831 8.783856 8.596008 9.770528 34 H 2.969381 3.077191 4.280077 4.703375 6.054748 35 H 4.839941 5.240905 6.649783 6.260987 6.978063 36 H 1.085527 2.129210 4.483644 3.906491 4.937250 37 H 4.931111 3.482372 1.080006 2.211301 2.944197 38 H 6.292098 4.840047 2.725397 2.734160 2.161319 39 H 8.227308 6.869232 5.071750 4.655393 3.406635 40 H 6.949005 6.155135 5.896516 4.634528 3.406256 41 H 4.466333 3.729680 4.035604 2.673272 2.145449 42 H 2.752443 4.145212 6.481166 6.199288 7.341144 43 H 3.076508 4.101107 6.080531 6.111464 7.379507 26 27 28 29 30 26 C 0.000000 27 C 1.385636 0.000000 28 C 2.407891 1.399768 0.000000 29 C 2.788428 2.425844 1.398704 0.000000 30 C 2.414778 2.789916 2.408812 1.386806 0.000000 31 C 3.722420 2.455959 1.438370 2.456739 3.724380 32 H 11.926350 13.249563 13.639814 12.770358 11.393038 33 H 11.047921 12.170856 12.158033 11.017199 9.768001 34 H 6.987531 8.268384 8.717072 8.000151 6.668010 35 H 8.109728 8.968503 8.839585 7.822831 6.826060 36 H 6.256183 7.319447 7.302750 6.216455 4.926717 37 H 2.914741 4.248419 5.283809 5.309367 4.310995 38 H 1.084733 2.133963 3.386457 3.873064 3.402518 39 H 2.149981 1.084142 2.154865 3.406095 3.874022 40 H 3.872680 3.406166 2.153651 1.084283 2.150809 41 H 3.392445 3.873315 3.395449 2.149239 1.083481 42 H 8.599819 9.712961 9.737125 8.652119 7.386193 43 H 8.469156 9.680764 9.931970 9.028119 7.717893 31 32 33 34 35 31 C 0.000000 32 H 15.055058 0.000000 33 H 13.449114 4.165319 0.000000 34 H 10.115545 5.563407 6.092023 0.000000 35 H 9.969651 8.013047 6.999267 4.185648 0.000000 36 H 8.621763 6.890973 4.867009 3.979906 5.079392 37 H 6.626530 9.742218 9.761622 4.969221 7.440825 38 H 4.587852 11.771900 11.256742 6.878554 8.485186 39 H 2.672031 14.060557 13.149272 9.054168 9.892897 40 H 2.673180 13.251905 11.203709 8.615863 7.984487 41 H 4.603116 10.767812 8.886402 6.261197 6.130068 42 H 11.044482 5.193396 2.568958 4.792074 6.213375 43 H 11.291223 4.797813 3.535297 4.764463 7.282083 36 37 38 39 40 36 H 0.000000 37 H 5.557401 0.000000 38 H 6.605926 2.255231 0.000000 39 H 8.319176 4.703064 2.462542 0.000000 40 H 6.539602 6.331224 4.957282 4.297974 0.000000 41 H 4.122607 4.781537 4.293475 4.957439 2.486146 42 H 2.492539 7.489985 8.828161 10.680264 8.920116 43 H 3.225858 6.963527 8.498652 10.548492 9.469030 41 42 43 41 H 0.000000 42 H 6.569833 0.000000 43 H 7.093649 1.782400 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): 0.3255740 0.0636688 0.0617270 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 2864.6329032538 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92193.chk" B after Tr= 0.000598 -0.000112 0.000053 Rot= 1.000000 0.000002 0.000008 -0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3014. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2740 115. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3014. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2492 2417. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430623 A.U. after 7 cycles NFock= 7 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 -0.000008760 -0.000005513 -0.000013087 2 9 -0.000031159 -0.000026303 -0.000006002 3 9 -0.000025197 0.000000772 0.000017359 4 8 0.000015042 0.000016322 -0.000023598 5 1 -0.000005731 -0.000000099 0.000028366 6 7 -0.000002128 0.000009999 -0.000044631 7 7 0.000009266 0.000024104 0.000011334 8 7 0.000005453 -0.000028935 -0.000024550 9 7 -0.000014146 -0.000003698 0.000011523 10 7 0.000002386 -0.000010977 -0.000002025 11 6 0.000004958 0.000000298 0.000022852 12 6 -0.000013293 -0.000014767 0.000045594 13 6 -0.000029377 0.000008412 0.000001290 14 6 0.000040556 -0.000010768 -0.000018937 15 6 -0.000039173 0.000011389 0.000042779 16 6 -0.000020350 0.000003384 -0.000006415 17 6 0.000052107 0.000024967 0.000006732 18 6 -0.000010047 -0.000009283 -0.000000245 19 6 -0.000003665 -0.000006887 -0.000016853 20 6 0.000032134 0.000019372 -0.000014282 21 6 -0.000014229 -0.000014683 -0.000009492 22 6 0.000005161 -0.000018686 0.000011362 23 6 0.000024491 0.000022912 -0.000000468 24 6 0.000001965 0.000007559 -0.000008429 25 6 0.000004429 0.000024575 0.000008962 26 6 0.000013976 0.000004327 -0.000030996 27 6 -0.000000014 0.000029734 0.000023778 28 6 0.000006152 -0.000035522 -0.000025562 29 6 -0.000011405 0.000008676 0.000034521 30 6 -0.000008030 -0.000056307 -0.000025964 31 6 -0.000010898 0.000027376 0.000026468 32 1 0.000000794 0.000000337 -0.000010385 33 1 0.000000086 0.000010573 0.000000992 34 1 -0.000001350 -0.000005495 -0.000001105 35 1 0.000006275 0.000003148 0.000006494 36 1 0.000006229 0.000011102 -0.000002778 37 1 0.000001058 -0.000008581 -0.000003046 38 1 0.000003527 -0.000007015 -0.000001194 39 1 0.000001915 -0.000000584 0.000001611 40 1 -0.000002070 -0.000003151 0.000001490 41 1 0.000003789 0.000003529 -0.000009379 42 1 -0.000001833 0.000003989 0.000001206 43 1 0.000011107 -0.000009603 -0.000005292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056307 RMS 0.000017761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037505 RMS 0.000009092 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= -1.03D-07 DEPred=-9.23D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 3.54D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00218 0.00703 0.01057 0.01101 0.01172 Eigenvalues --- 0.01445 0.01467 0.01670 0.01729 0.01787 Eigenvalues --- 0.01841 0.01857 0.01914 0.02031 0.02091 Eigenvalues --- 0.02092 0.02144 0.02152 0.02180 0.02182 Eigenvalues --- 0.02198 0.02206 0.02213 0.02234 0.02322 Eigenvalues --- 0.02360 0.02390 0.02443 0.02517 0.02553 Eigenvalues --- 0.02561 0.02638 0.02716 0.02941 0.03527 Eigenvalues --- 0.03618 0.04759 0.05725 0.05916 0.07161 Eigenvalues --- 0.08107 0.09205 0.09235 0.11222 0.12942 Eigenvalues --- 0.13796 0.15681 0.15811 0.15963 0.15989 Eigenvalues --- 0.16000 0.16000 0.16007 0.16022 0.16170 Eigenvalues --- 0.16524 0.17621 0.17856 0.20309 0.21115 Eigenvalues --- 0.22005 0.22431 0.22917 0.23205 0.23284 Eigenvalues --- 0.23769 0.24122 0.24434 0.24596 0.24656 Eigenvalues --- 0.24998 0.25091 0.25590 0.25965 0.26820 Eigenvalues --- 0.29455 0.30218 0.30484 0.31710 0.32647 Eigenvalues --- 0.33288 0.33409 0.34319 0.34487 0.34964 Eigenvalues --- 0.35023 0.35136 0.35210 0.35305 0.35398 Eigenvalues --- 0.35419 0.35447 0.35601 0.35681 0.35777 Eigenvalues --- 0.35917 0.35967 0.37150 0.40497 0.41932 Eigenvalues --- 0.42195 0.42504 0.43957 0.45725 0.46363 Eigenvalues --- 0.46815 0.47710 0.48313 0.48727 0.49657 Eigenvalues --- 0.50244 0.51667 0.51896 0.53099 0.54564 Eigenvalues --- 0.55204 0.56639 0.58173 0.60415 0.61377 Eigenvalues --- 0.64205 0.67716 1.29945 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.42106498D-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: 1.61858 -0.33881 -0.08372 -0.21774 0.02170 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00083260 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29603 -0.00000 0.00011 -0.00005 0.00006 3.29609 R2 3.24044 0.00000 -0.00002 0.00001 -0.00001 3.24043 R3 2.53217 0.00004 -0.00008 0.00008 0.00000 2.53218 R4 2.55196 -0.00003 0.00005 -0.00006 -0.00001 2.55196 R5 1.84811 -0.00003 -0.00010 -0.00003 -0.00013 1.84798 R6 2.60758 -0.00002 0.00010 -0.00006 0.00004 2.60762 R7 2.55940 0.00001 0.00005 0.00000 0.00005 2.55945 R8 2.49495 0.00002 -0.00002 0.00005 0.00003 2.49498 R9 2.55239 -0.00003 0.00004 -0.00005 -0.00002 2.55238 R10 2.49667 0.00000 -0.00003 0.00001 -0.00002 2.49665 R11 2.53703 -0.00002 0.00002 -0.00005 -0.00003 2.53700 R12 2.74781 -0.00000 0.00000 -0.00000 -0.00000 2.74781 R13 2.45647 0.00000 -0.00002 0.00001 -0.00001 2.45646 R14 2.60292 -0.00003 0.00005 -0.00005 0.00000 2.60292 R15 2.18767 -0.00001 0.00002 -0.00001 0.00001 2.18768 R16 2.04126 0.00001 -0.00003 0.00003 -0.00000 2.04126 R17 2.04142 0.00001 -0.00002 0.00002 -0.00000 2.04142 R18 2.86568 -0.00002 0.00006 -0.00007 -0.00000 2.86568 R19 2.05495 0.00000 -0.00003 0.00001 -0.00002 2.05493 R20 2.06684 0.00001 -0.00005 0.00004 -0.00001 2.06684 R21 2.93579 0.00002 0.00003 0.00009 0.00013 2.93592 R22 2.78300 0.00000 -0.00005 0.00001 -0.00004 2.78296 R23 2.80669 0.00000 -0.00009 0.00003 -0.00007 2.80663 R24 2.78799 0.00002 -0.00000 0.00003 0.00003 2.78801 R25 2.97496 -0.00001 -0.00008 -0.00003 -0.00011 2.97485 R26 2.54358 -0.00001 0.00003 -0.00003 0.00000 2.54358 R27 2.04634 0.00000 -0.00001 0.00001 0.00000 2.04634 R28 2.75283 -0.00000 -0.00002 -0.00001 -0.00003 2.75280 R29 2.53560 -0.00000 0.00006 -0.00001 0.00005 2.53565 R30 2.05637 -0.00000 -0.00000 -0.00000 -0.00001 2.05636 R31 2.51081 -0.00000 0.00000 0.00000 0.00000 2.51081 R32 2.79205 -0.00000 0.00003 -0.00002 0.00001 2.79206 R33 2.05135 0.00001 -0.00002 0.00003 0.00001 2.05135 R34 2.58513 -0.00001 0.00001 -0.00001 -0.00001 2.58512 R35 2.04092 0.00000 -0.00003 0.00002 -0.00001 2.04091 R36 2.78739 -0.00000 -0.00000 0.00000 -0.00000 2.78739 R37 2.64714 -0.00001 0.00002 -0.00003 -0.00001 2.64713 R38 2.64621 -0.00004 0.00006 -0.00008 -0.00003 2.64618 R39 2.61847 0.00003 -0.00001 0.00005 0.00004 2.61852 R40 2.04985 0.00001 -0.00003 0.00002 -0.00001 2.04984 R41 2.64518 -0.00002 0.00002 -0.00004 -0.00003 2.64515 R42 2.04873 -0.00000 -0.00002 0.00000 -0.00001 2.04872 R43 2.64317 -0.00001 0.00003 -0.00002 0.00000 2.64317 R44 2.71812 0.00003 -0.00007 0.00008 0.00001 2.71814 R45 2.62068 0.00004 -0.00004 0.00007 0.00003 2.62071 R46 2.04900 -0.00000 -0.00001 -0.00000 -0.00002 2.04898 R47 2.04748 0.00001 -0.00003 0.00003 0.00000 2.04749 A1 1.55232 -0.00002 -0.00002 -0.00003 -0.00005 1.55227 A2 1.87114 0.00002 -0.00003 0.00007 0.00005 1.87118 A3 1.79423 -0.00002 -0.00005 -0.00003 -0.00008 1.79416 A4 1.79377 0.00000 -0.00003 0.00000 -0.00002 1.79375 A5 1.91061 0.00001 -0.00001 0.00002 0.00001 1.91062 A6 2.09575 0.00002 -0.00012 0.00009 -0.00003 2.09572 A7 2.27679 -0.00002 0.00014 -0.00011 0.00002 2.27682 A8 1.95009 -0.00000 -0.00002 0.00000 -0.00002 1.95007 A9 2.00045 0.00001 0.00005 -0.00000 0.00005 2.00049 A10 2.15817 -0.00001 0.00001 -0.00004 -0.00003 2.15814 A11 2.12457 0.00000 -0.00006 0.00004 -0.00001 2.12455 A12 1.92568 0.00001 0.00004 0.00000 0.00004 1.92572 A13 2.21577 -0.00000 0.00004 -0.00002 0.00002 2.21579 A14 2.14169 -0.00000 -0.00008 0.00001 -0.00006 2.14163 A15 1.92689 0.00002 -0.00005 0.00006 0.00001 1.92690 A16 1.88675 -0.00000 0.00006 -0.00002 0.00004 1.88679 A17 1.90273 -0.00001 0.00003 -0.00008 -0.00005 1.90268 A18 1.95955 -0.00001 0.00009 -0.00007 0.00002 1.95957 A19 1.87441 0.00001 -0.00012 0.00009 -0.00003 1.87438 A20 1.91300 0.00000 -0.00001 0.00002 0.00001 1.91301 A21 1.97811 -0.00000 -0.00014 0.00005 -0.00009 1.97802 A22 2.01193 0.00000 -0.00001 0.00002 0.00001 2.01195 A23 2.00002 -0.00000 0.00001 -0.00007 -0.00006 1.99996 A24 2.11885 0.00001 0.00008 -0.00001 0.00007 2.11892 A25 2.10507 0.00001 0.00016 -0.00000 0.00016 2.10523 A26 2.03730 0.00001 -0.00013 -0.00001 -0.00013 2.03716 A27 2.14592 -0.00001 -0.00007 -0.00007 -0.00014 2.14578 A28 1.94345 -0.00000 0.00005 0.00001 0.00006 1.94352 A29 2.07716 0.00000 0.00007 0.00007 0.00014 2.07731 A30 2.10544 -0.00000 0.00005 -0.00000 0.00004 2.10548 A31 2.10120 -0.00000 0.00010 -0.00004 0.00007 2.10127 A32 2.08426 0.00000 -0.00006 0.00003 -0.00003 2.08423 A33 2.09763 0.00000 -0.00005 0.00001 -0.00004 2.09759 A34 2.11220 -0.00002 0.00004 -0.00008 -0.00004 2.11215 A35 2.07462 0.00001 0.00005 0.00003 0.00008 2.07470 A36 2.07905 0.00001 -0.00012 0.00006 -0.00006 2.07899 A37 2.00515 -0.00000 0.00010 -0.00003 0.00007 2.00522 A38 2.06940 0.00001 -0.00010 0.00007 -0.00002 2.06938 A39 2.18554 -0.00001 -0.00001 -0.00006 -0.00007 2.18547 A40 2.17346 0.00000 -0.00012 0.00003 -0.00009 2.17337 A41 2.06398 0.00000 -0.00012 0.00003 -0.00009 2.06389 A42 2.13779 -0.00000 -0.00000 -0.00000 -0.00000 2.13779 A43 2.06991 -0.00000 0.00016 -0.00002 0.00013 2.07005 A44 2.18253 0.00000 0.00007 -0.00002 0.00005 2.18258 A45 2.03533 -0.00001 -0.00006 -0.00001 -0.00007 2.03526 A46 2.13597 -0.00000 -0.00007 0.00003 -0.00004 2.13593 A47 1.93817 -0.00001 -0.00001 -0.00006 -0.00007 1.93810 A48 1.94489 0.00001 0.00002 0.00002 0.00004 1.94493 A49 1.99340 0.00001 0.00001 0.00003 0.00003 1.99344 A50 2.19265 0.00000 -0.00004 0.00001 -0.00003 2.19261 A51 2.09707 -0.00001 0.00003 -0.00003 0.00000 2.09707 A52 1.93293 0.00001 0.00002 0.00003 0.00005 1.93298 A53 2.10204 -0.00001 0.00007 -0.00008 -0.00000 2.10204 A54 2.24820 -0.00000 -0.00009 0.00004 -0.00005 2.24815 A55 1.99593 -0.00001 0.00001 -0.00002 -0.00001 1.99592 A56 2.07780 -0.00000 -0.00000 -0.00001 -0.00001 2.07779 A57 2.20942 0.00001 -0.00001 0.00003 0.00002 2.20944 A58 2.11776 0.00001 -0.00002 0.00002 0.00001 2.11777 A59 2.08672 -0.00000 0.00001 -0.00001 -0.00000 2.08671 A60 2.07871 -0.00000 0.00001 -0.00001 -0.00000 2.07871 A61 2.10698 0.00000 -0.00001 0.00001 -0.00000 2.10698 A62 2.09930 -0.00000 0.00001 -0.00001 0.00000 2.09931 A63 2.07686 0.00000 -0.00001 0.00000 -0.00000 2.07686 A64 2.08816 0.00000 -0.00002 0.00001 -0.00001 2.08815 A65 2.10397 0.00000 -0.00001 0.00001 -0.00000 2.10396 A66 2.09104 -0.00000 0.00003 -0.00002 0.00001 2.09106 A67 2.09768 -0.00001 0.00004 -0.00002 0.00002 2.09770 A68 2.09156 0.00001 -0.00002 0.00002 -0.00000 2.09155 A69 2.09394 -0.00000 -0.00002 0.00000 -0.00001 2.09393 A70 2.08935 0.00000 -0.00002 0.00000 -0.00002 2.08934 A71 2.09043 -0.00000 0.00002 -0.00001 0.00001 2.09044 A72 2.10340 0.00000 0.00000 0.00000 0.00001 2.10341 A73 2.10546 0.00001 -0.00000 0.00001 0.00001 2.10548 A74 2.07582 -0.00001 0.00001 -0.00002 -0.00001 2.07581 A75 2.10190 0.00000 -0.00001 0.00000 -0.00000 2.10189 A76 3.14117 -0.00001 -0.00009 0.00000 -0.00008 3.14108 A77 3.14161 0.00001 -0.00012 0.00052 0.00039 3.14200 D1 0.01102 -0.00001 0.00004 -0.00029 -0.00025 0.01077 D2 3.14039 -0.00000 -0.00000 -0.00012 -0.00012 3.14027 D3 -0.01234 0.00001 -0.00004 0.00029 0.00025 -0.01209 D4 3.12480 0.00000 -0.00010 0.00011 0.00002 3.12482 D5 -0.87656 -0.00000 -0.00031 0.00004 -0.00027 -0.87682 D6 1.67558 0.00001 -0.00038 0.00013 -0.00025 1.67532 D7 2.89614 -0.00000 -0.00041 0.00007 -0.00034 2.89580 D8 -0.00769 0.00000 -0.00002 0.00016 0.00014 -0.00755 D9 3.13394 0.00000 -0.00002 0.00000 -0.00002 3.13393 D10 0.00698 -0.00000 -0.00001 -0.00007 -0.00008 0.00690 D11 -3.12496 0.00000 -0.00008 0.00004 -0.00004 -3.12500 D12 -0.00042 0.00000 -0.00005 0.00012 0.00007 -0.00034 D13 3.13419 -0.00000 0.00022 -0.00007 0.00014 3.13434 D14 0.00513 -0.00000 0.00004 -0.00018 -0.00013 0.00499 D15 -3.13650 0.00000 0.00004 -0.00002 0.00002 -3.13649 D16 -0.00439 0.00000 0.00004 -0.00003 0.00001 -0.00438 D17 3.12804 -0.00000 0.00010 -0.00014 -0.00004 3.12800 D18 -3.13804 0.00000 -0.00026 0.00019 -0.00007 -3.13811 D19 -0.00561 -0.00000 -0.00020 0.00008 -0.00012 -0.00573 D20 -0.85742 -0.00001 -0.00022 -0.00017 -0.00039 -0.85781 D21 -3.00707 -0.00000 -0.00034 -0.00011 -0.00045 -3.00752 D22 1.19769 0.00000 -0.00038 -0.00008 -0.00045 1.19724 D23 2.27551 -0.00001 0.00011 -0.00042 -0.00030 2.27521 D24 0.12587 -0.00000 -0.00001 -0.00035 -0.00036 0.12551 D25 -1.95256 -0.00000 -0.00005 -0.00032 -0.00037 -1.95292 D26 -0.00640 0.00000 -0.00003 0.00021 0.00018 -0.00622 D27 -3.13650 0.00000 0.00001 0.00004 0.00005 -3.13645 D28 -0.00353 0.00000 -0.00000 0.00003 0.00003 -0.00351 D29 -3.13758 -0.00000 0.00006 -0.00005 0.00001 -3.13757 D30 1.19120 0.00000 0.00049 -0.00010 0.00039 1.19159 D31 -1.32063 -0.00000 0.00061 -0.00021 0.00040 -1.32023 D32 -2.62346 0.00000 0.00054 -0.00016 0.00038 -2.62309 D33 -2.98530 0.00000 0.00060 -0.00014 0.00046 -2.98484 D34 0.78606 -0.00000 0.00072 -0.00025 0.00047 0.78653 D35 -0.51678 0.00000 0.00064 -0.00019 0.00045 -0.51633 D36 -0.88125 0.00000 0.00056 -0.00010 0.00046 -0.88079 D37 2.89010 -0.00000 0.00068 -0.00021 0.00047 2.89058 D38 1.58727 0.00000 0.00060 -0.00016 0.00045 1.58772 D39 -0.04443 -0.00001 -0.00014 -0.00020 -0.00034 -0.04477 D40 -2.56319 -0.00000 0.00010 -0.00008 0.00002 -2.56317 D41 2.45614 -0.00000 -0.00031 -0.00008 -0.00039 2.45575 D42 -0.06263 0.00000 -0.00007 0.00004 -0.00002 -0.06265 D43 0.07315 0.00000 -0.00007 0.00002 -0.00005 0.07310 D44 2.66149 0.00000 -0.00001 0.00000 -0.00000 2.66148 D45 -2.38755 0.00000 -0.00006 0.00004 -0.00002 -2.38757 D46 0.20079 0.00000 0.00000 0.00002 0.00002 0.20082 D47 -2.89111 0.00000 0.00074 0.00010 0.00084 -2.89027 D48 0.26529 0.00000 0.00071 -0.00000 0.00071 0.26600 D49 -0.30290 -0.00000 0.00049 -0.00003 0.00046 -0.30244 D50 2.85350 -0.00000 0.00046 -0.00014 0.00033 2.85382 D51 2.26960 0.00000 0.00078 0.00009 0.00087 2.27047 D52 -0.85719 0.00000 0.00076 -0.00001 0.00074 -0.85645 D53 0.10322 -0.00000 -0.00111 -0.00015 -0.00126 0.10196 D54 3.08656 -0.00000 -0.00088 -0.00012 -0.00100 3.08556 D55 -2.44471 -0.00000 -0.00083 -0.00003 -0.00086 -2.44557 D56 0.53864 -0.00000 -0.00059 -0.00000 -0.00059 0.53804 D57 1.27647 -0.00001 -0.00113 -0.00018 -0.00132 1.27515 D58 -2.02338 -0.00001 -0.00090 -0.00016 -0.00105 -2.02443 D59 -0.19156 -0.00000 -0.00034 -0.00003 -0.00037 -0.19193 D60 -2.54863 0.00000 -0.00026 -0.00003 -0.00029 -2.54892 D61 2.32727 0.00000 -0.00001 0.00011 0.00010 2.32737 D62 -0.02980 0.00000 0.00006 0.00012 0.00018 -0.02962 D63 3.13804 0.00000 -0.00008 -0.00002 -0.00010 3.13794 D64 -0.20470 0.00000 -0.00028 0.00005 -0.00024 -0.20494 D65 -0.01847 0.00000 -0.00005 0.00009 0.00003 -0.01844 D66 2.92197 0.00000 -0.00026 0.00015 -0.00010 2.92187 D67 -2.82256 -0.00000 0.00000 0.00000 0.00000 -2.82255 D68 0.53621 0.00000 0.00003 0.00009 0.00011 0.53633 D69 0.51582 0.00000 0.00020 -0.00005 0.00015 0.51597 D70 -2.40859 0.00001 0.00023 0.00003 0.00026 -2.40833 D71 -0.28182 -0.00000 -0.00038 0.00004 -0.00034 -0.28216 D72 2.62600 -0.00000 -0.00041 -0.00003 -0.00045 2.62555 D73 2.72071 0.00001 0.00081 0.00003 0.00084 2.72155 D74 -0.25557 0.00001 0.00057 -0.00000 0.00057 -0.25500 D75 -0.14326 -0.00001 0.00060 -0.00014 0.00046 -0.14279 D76 2.98544 -0.00000 0.00056 0.00005 0.00061 2.98605 D77 1.17289 0.00001 0.00065 -0.00008 0.00057 1.17347 D78 -1.98159 0.00001 0.00061 0.00011 0.00071 -1.98088 D79 -2.75584 -0.00000 0.00057 -0.00012 0.00045 -2.75539 D80 0.37286 0.00000 0.00052 0.00007 0.00059 0.37345 D81 0.01177 -0.00001 0.00003 -0.00025 -0.00022 0.01155 D82 -3.13804 -0.00000 -0.00004 -0.00016 -0.00020 -3.13824 D83 -3.12490 -0.00000 0.00009 -0.00005 0.00004 -3.12486 D84 0.00848 0.00000 0.00002 0.00004 0.00006 0.00854 D85 -3.00903 0.00000 0.00038 0.00012 0.00051 -3.00852 D86 0.13326 0.00000 0.00037 0.00013 0.00050 0.13377 D87 0.14113 0.00000 0.00046 0.00003 0.00049 0.14162 D88 -2.99977 0.00000 0.00045 0.00004 0.00049 -2.99928 D89 -3.13350 0.00000 0.00004 -0.00000 0.00003 -3.13347 D90 0.01813 0.00000 0.00005 0.00003 0.00008 0.01821 D91 0.00739 0.00000 0.00004 -0.00001 0.00004 0.00743 D92 -3.12416 0.00000 0.00006 0.00002 0.00008 -3.12407 D93 3.13499 0.00000 -0.00003 0.00000 -0.00002 3.13496 D94 -0.00537 0.00000 -0.00002 0.00001 -0.00002 -0.00539 D95 -0.00592 0.00000 -0.00004 0.00001 -0.00003 -0.00595 D96 3.13690 0.00000 -0.00003 0.00001 -0.00002 3.13688 D97 -0.00379 -0.00000 -0.00002 0.00000 -0.00002 -0.00381 D98 -3.14053 0.00000 -0.00001 0.00001 0.00000 -3.14053 D99 3.12789 -0.00000 -0.00004 -0.00003 -0.00006 3.12782 D100 -0.00886 -0.00000 -0.00002 -0.00002 -0.00004 -0.00890 D101 -0.00136 0.00000 -0.00001 -0.00000 -0.00001 -0.00136 D102 -3.14007 -0.00000 0.00001 -0.00003 -0.00002 -3.14008 D103 3.13542 -0.00000 -0.00002 -0.00000 -0.00003 3.13539 D104 -0.00329 -0.00000 -0.00001 -0.00003 -0.00004 -0.00333 D105 0.00280 -0.00000 0.00001 0.00000 0.00002 0.00281 D106 -3.14005 -0.00000 0.00002 -0.00000 0.00001 -3.14004 D107 3.14151 0.00000 -0.00000 0.00003 0.00003 3.14153 D108 -0.00134 0.00000 -0.00000 0.00002 0.00002 -0.00132 D109 0.00089 -0.00000 0.00001 -0.00001 0.00000 0.00089 D110 3.14123 -0.00000 0.00001 -0.00001 -0.00000 3.14122 D111 -3.13944 -0.00000 0.00001 -0.00000 0.00000 -3.13943 D112 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 Item Value Threshold Converged? Maximum Force 0.000038 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.003514 0.000006 NO RMS Displacement 0.000833 0.000004 NO Predicted change in Energy=-6.601096D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.583429 5.331077 7.264194 2 9 0 -1.126611 7.964729 3.821912 3 9 0 3.876253 9.621090 3.830617 4 8 0 3.100522 5.639800 4.899532 5 1 0 3.275090 5.389040 3.970582 6 7 0 5.297480 7.400186 0.961043 7 7 0 4.415647 6.000225 2.488557 8 7 0 4.967714 7.072411 3.096769 9 7 0 2.037201 7.549269 8.474860 10 7 0 -0.334827 9.377454 15.478658 11 6 0 4.635639 6.244809 1.208995 12 6 0 5.484409 7.895507 2.170535 13 6 0 4.926147 7.189973 4.545491 14 6 0 3.519170 6.945357 5.055599 15 6 0 2.407051 8.020464 4.910420 16 6 0 1.047375 7.532449 4.565526 17 6 0 0.102835 8.392000 4.140378 18 6 0 0.339303 9.823910 4.265853 19 6 0 1.628341 10.191109 4.202655 20 6 0 2.655734 9.361018 4.346735 21 6 0 3.043595 7.598352 6.286943 22 6 0 2.260811 6.936058 7.350711 23 6 0 0.957338 5.544552 8.846233 24 6 0 1.298902 6.773359 9.340960 25 6 0 0.947328 7.316228 10.666622 26 6 0 0.337533 6.517569 11.642603 27 6 0 0.004019 7.043369 12.880487 28 6 0 0.283600 8.386043 13.160445 29 6 0 0.897790 9.192371 12.196608 30 6 0 1.225928 8.656763 10.960195 31 6 0 -0.059118 8.935693 14.444718 32 1 0 4.306385 5.565842 0.436076 33 1 0 5.968633 8.827612 2.422922 34 1 0 0.817247 6.479676 4.671994 35 1 0 -0.478409 10.458954 4.600819 36 1 0 3.666240 8.391898 6.688158 37 1 0 0.376476 4.763844 9.314739 38 1 0 0.127876 5.472478 11.441452 39 1 0 -0.466961 6.422455 13.634139 40 1 0 1.112584 10.231162 12.421168 41 1 0 1.701650 9.270887 10.204895 42 1 0 5.296795 8.176034 4.815285 43 1 0 5.570856 6.422925 4.983916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111727 0.000000 3 F 5.954051 5.269940 0.000000 4 O 2.826395 4.943199 4.194641 0.000000 5 H 3.703101 5.102083 4.276826 0.977907 0.000000 6 N 7.602967 7.054944 3.897019 4.841206 4.146335 7 N 5.592489 6.029406 3.899069 2.769885 1.967439 8 N 5.643852 6.201844 2.868029 2.964580 2.542098 9 N 2.567489 5.642007 5.407730 4.190429 5.146598 10 N 9.355762 11.768706 12.388278 11.734121 12.703336 11 C 6.842247 6.556599 4.341526 4.042609 3.195278 12 C 6.909364 6.814501 2.884384 4.268320 3.795212 13 C 4.692612 6.144892 2.742928 2.421010 2.509953 14 C 3.351252 4.913693 2.964395 1.379893 1.912840 15 C 3.667617 3.697935 2.426218 2.479633 2.925949 16 C 3.523663 2.337957 3.592363 2.812311 3.148154 17 C 4.617319 1.339970 3.980616 4.139691 4.371476 18 C 5.542874 2.408847 3.569396 5.052985 5.326735 19 C 5.744123 3.562512 2.348711 4.833980 5.081880 20 C 5.089385 4.065857 1.350438 3.788256 4.037536 21 C 2.868387 4.858110 3.289123 2.400849 3.209389 22 C 1.744218 4.998521 4.712761 2.897185 3.853219 23 C 1.714762 5.953478 7.091871 4.492078 5.400753 24 C 2.544424 6.145109 6.716859 4.925148 5.887497 25 C 3.990234 7.181353 7.786011 6.380124 7.346392 26 C 4.704305 8.087101 9.120390 7.339864 8.292329 27 C 6.080232 9.175239 10.175411 8.674905 9.634475 28 C 6.766694 9.453803 10.073639 9.149841 10.118528 29 C 6.301460 8.702921 8.890717 8.409525 9.369332 30 C 4.984819 7.547744 7.667140 7.024800 7.983218 31 C 8.200679 10.720370 11.340902 10.580965 11.550031 32 H 7.354781 6.836373 5.305937 4.624069 3.686131 33 H 7.409028 7.283147 2.643722 4.951950 4.634027 34 H 2.936975 2.589712 4.464742 2.443463 2.778931 35 H 6.135135 2.692215 4.500924 6.010177 6.339557 36 H 3.746805 5.600827 3.117781 3.330656 4.068829 37 H 2.446063 6.532694 8.118921 5.261348 6.111698 38 H 4.425846 8.114335 9.443841 7.187582 8.107146 39 H 6.780222 9.954574 11.189452 9.467463 10.414184 40 H 7.129299 9.170491 9.044756 9.033688 9.976722 41 H 4.917703 7.102646 6.744106 6.579401 7.510732 42 H 5.280154 6.503198 2.252931 3.356069 3.545158 43 H 4.721375 6.970185 3.798689 2.592867 2.714094 6 7 8 9 10 6 N 0.000000 7 N 2.251847 0.000000 8 N 2.185751 1.350660 0.000000 9 N 8.192013 6.625132 6.143221 0.000000 10 N 15.696930 14.237817 13.665334 7.617215 0.000000 11 C 1.354403 1.321173 2.087795 7.826001 15.431860 12 C 1.320286 2.198974 1.342524 7.193582 14.600199 13 C 3.609757 2.430450 1.454078 4.890301 12.328709 14 C 4.487164 2.878655 2.439557 3.775220 11.375788 15 C 4.933244 3.739150 3.277977 3.614422 11.002136 16 C 5.574333 4.243438 4.211644 4.032732 11.153967 17 C 6.170592 5.200908 5.147571 4.820757 11.389437 18 C 6.432708 5.864805 5.509964 5.076671 11.241920 19 C 5.635591 5.317022 4.701136 5.039664 11.474507 20 C 4.720868 4.224340 3.485024 4.550432 11.526641 21 C 5.786577 4.343302 3.762454 2.408779 9.953219 22 C 7.089755 5.399967 5.044001 1.299900 8.874755 23 C 9.190018 7.251730 7.174525 2.307144 7.768519 24 C 9.306156 7.567514 7.248416 1.377408 6.864526 25 C 10.636218 8.980081 8.574709 2.458852 5.389644 26 C 11.809988 10.034701 9.735385 3.740037 4.831804 27 C 13.046884 11.337673 10.970882 4.878454 3.509026 28 C 13.226349 11.689959 11.177841 5.072477 2.596047 29 C 12.198652 10.807931 10.191447 4.224861 3.510763 30 C 10.869202 9.433990 8.851249 2.839295 4.834445 31 C 14.589737 13.099248 12.550570 6.477340 1.157670 32 H 2.150042 2.100787 3.128321 8.585175 16.197176 33 H 2.150600 3.226483 2.129939 7.329138 14.508211 34 H 5.889905 4.236243 4.478733 4.134502 11.247595 35 H 7.480972 6.949368 6.587193 5.459190 10.932413 36 H 6.036910 4.890641 4.041406 2.560487 9.708385 37 H 10.047428 8.027472 8.066728 3.349926 7.732092 38 H 11.843979 9.940716 9.778423 4.093807 5.635775 39 H 13.956794 12.175474 11.874103 5.844545 3.485933 40 H 12.524466 11.290165 10.572803 4.860125 3.488849 41 H 10.093479 8.809364 8.125634 2.463653 5.654306 42 H 3.931554 3.305182 2.068713 4.940675 12.118833 43 H 4.148889 2.782086 2.084931 5.093334 12.399433 11 12 13 14 15 11 C 0.000000 12 C 2.090400 0.000000 13 C 3.479933 2.539656 0.000000 14 C 4.066157 3.617809 1.516454 0.000000 15 C 4.671199 4.122222 2.677449 1.553621 0.000000 16 C 5.079366 5.055201 3.893914 2.587396 1.485203 17 C 5.809453 5.752227 4.987316 3.821223 2.457725 18 C 6.372821 5.880579 5.296694 4.361344 2.818416 19 C 5.794750 4.926313 4.472123 3.851967 2.412264 20 C 4.845224 3.858104 3.147653 2.661471 1.475354 21 C 5.491106 4.794860 2.596812 1.472678 1.574225 22 C 6.621051 6.176273 3.877854 2.617459 2.674387 23 C 8.505743 8.401565 6.079082 4.784783 4.870568 24 C 8.805796 8.378107 6.027188 4.829440 4.734232 25 C 10.207757 9.649050 7.301725 6.183486 5.980017 26 C 11.287529 10.867802 8.478002 7.327649 7.201659 27 C 12.582263 12.060841 9.680961 8.578739 8.381602 28 C 12.898151 12.168285 9.859070 8.844943 8.526759 29 C 11.974443 11.101399 8.875633 7.931880 7.532581 30 C 10.607995 9.796545 7.549273 6.561412 6.196750 31 C 14.299160 13.508081 11.220299 10.243102 9.890525 32 H 1.080189 3.134235 4.461973 4.884953 5.445401 33 H 3.149819 1.080274 2.876446 4.058786 4.418597 34 H 5.160198 5.481266 4.171761 2.768465 2.226736 35 H 7.444259 6.930566 6.316529 5.341613 3.790511 36 H 5.964139 4.895004 2.760981 2.186175 2.209949 37 H 9.275604 9.324052 7.023627 5.725016 5.841818 38 H 11.208015 10.977860 8.574816 7.378981 7.371652 39 H 13.433254 13.000112 10.596142 9.473860 9.322921 40 H 12.410308 11.386115 9.263821 8.416637 7.935627 41 H 9.934368 8.986205 6.837868 5.935210 5.485674 42 H 4.143921 2.666195 1.087421 2.175378 2.895492 43 H 3.893121 3.176647 1.093722 2.118370 3.545024 16 17 18 19 20 16 C 0.000000 17 C 1.346007 0.000000 18 C 2.417016 1.456718 0.000000 19 C 2.745482 2.359627 1.341808 0.000000 20 C 2.445067 2.738406 2.363612 1.328663 0.000000 21 C 2.636762 3.726351 4.043651 3.615189 2.649875 22 C 3.096024 4.133142 4.642007 4.572267 3.880756 23 C 4.720624 5.566256 6.298790 6.603298 6.139662 24 C 4.841927 5.576435 5.998617 6.179945 5.786126 25 C 6.105746 6.668007 6.901305 7.107150 6.858629 26 C 7.184628 7.736405 8.083832 8.397256 8.166331 27 C 8.394425 8.844098 9.058462 9.372910 9.231902 28 C 8.670906 9.021880 9.010235 9.236265 9.179275 29 C 7.810962 8.134826 7.975439 8.089157 8.046075 30 C 6.495210 6.916744 6.852922 6.941217 6.802807 31 C 10.039515 10.319945 10.225310 10.455785 10.465209 32 H 5.616142 6.275257 6.966784 6.538512 5.693967 33 H 5.521502 6.127560 6.006527 4.885152 3.867929 34 H 1.082878 2.109498 3.402541 3.827909 3.433360 35 H 3.300561 2.195940 1.088180 2.160711 3.330597 36 H 3.478890 4.380529 4.357376 3.683465 2.728109 37 H 5.538078 6.325536 7.148210 7.560144 7.142135 38 H 7.236526 7.863200 8.394574 8.770236 8.476191 39 H 9.260942 9.712635 9.999237 10.370435 10.229480 40 H 8.306528 8.542458 8.202010 8.234777 8.266495 41 H 5.937401 6.333011 6.118337 6.072814 5.936029 42 H 4.305131 5.242076 5.253009 4.230059 2.932394 43 H 4.676321 5.872654 6.281040 5.509356 4.187640 21 22 23 24 25 21 C 0.000000 22 C 1.477494 0.000000 23 C 3.888512 2.423203 0.000000 24 C 3.612698 2.216491 1.367987 0.000000 25 C 4.863694 3.586786 2.540227 1.475022 0.000000 26 C 6.097045 4.721702 3.024997 2.507433 1.400802 27 C 7.281611 5.973529 4.408001 3.778608 2.421876 28 C 7.448695 6.305936 5.209646 4.268495 2.793598 29 C 6.486102 5.516475 4.953296 3.763938 2.421409 30 C 5.124786 4.130398 3.771847 2.484845 1.400299 31 C 8.829757 7.726937 6.623900 5.706860 4.231975 32 H 6.321264 7.339894 9.052476 9.476287 10.909225 33 H 4.999758 6.450506 8.783535 8.595673 9.770178 34 H 2.969196 3.076961 4.279995 4.702923 6.054115 35 H 4.840514 5.241759 6.651035 6.261900 6.978784 36 H 1.085530 2.129244 4.483616 3.906573 4.937380 37 H 4.931076 3.482332 1.080002 2.211269 2.944168 38 H 6.292036 4.840004 2.725502 2.734165 2.161314 39 H 8.227274 6.869207 5.071823 4.655405 3.406641 40 H 6.949044 6.155134 5.896488 4.634522 3.406256 41 H 4.466379 3.729672 4.035533 2.673244 2.145433 42 H 2.752527 4.145254 6.481059 6.199386 7.341340 43 H 3.076777 4.101393 6.080590 6.111974 7.380254 26 27 28 29 30 26 C 0.000000 27 C 1.385660 0.000000 28 C 2.407892 1.399755 0.000000 29 C 2.788436 2.425846 1.398705 0.000000 30 C 2.414762 2.789915 2.408812 1.386819 0.000000 31 C 3.722432 2.455951 1.438377 2.456737 3.724385 32 H 11.926602 13.249785 13.639865 12.770292 11.392984 33 H 11.047539 12.170489 12.157672 11.016871 9.767675 34 H 6.987200 8.267917 8.716239 7.999064 6.666948 35 H 8.110919 8.969496 8.839956 7.822670 6.826003 36 H 6.256191 7.319517 7.302930 6.216759 4.927025 37 H 2.914793 4.248472 5.283787 5.309312 4.310906 38 H 1.084727 2.133978 3.386450 3.873065 3.402499 39 H 2.149994 1.084135 2.154856 3.406094 3.874014 40 H 3.872679 3.406159 2.153651 1.084274 2.150819 41 H 3.392429 3.873316 3.395452 2.149250 1.083484 42 H 8.599829 9.713079 9.737450 8.652637 7.386676 43 H 8.469636 9.681449 9.933002 9.029413 7.719090 31 32 33 34 35 31 C 0.000000 32 H 15.055085 0.000000 33 H 13.448756 4.165306 0.000000 34 H 10.114652 5.563468 6.091626 0.000000 35 H 9.969879 8.011360 6.997776 4.185505 0.000000 36 H 8.621962 6.890930 4.866529 3.979733 5.080140 37 H 6.626519 9.742590 9.761331 4.969250 7.442188 38 H 4.587857 11.772296 11.256343 6.878607 8.486860 39 H 2.672029 14.060850 13.148880 9.053868 9.894157 40 H 2.673179 13.251717 11.203396 8.614556 7.983796 41 H 4.603125 10.767629 8.886098 6.259874 6.129424 42 H 11.044857 5.193408 2.568914 4.792131 6.213752 43 H 11.292359 4.797534 3.535455 4.764170 7.282164 36 37 38 39 40 36 H 0.000000 37 H 5.557360 0.000000 38 H 6.605818 2.255409 0.000000 39 H 8.319177 4.703147 2.462553 0.000000 40 H 6.539989 6.331139 4.957274 4.297966 0.000000 41 H 4.123066 4.781412 4.293454 4.957434 2.486160 42 H 2.492581 7.489838 8.827969 10.680268 8.920798 43 H 3.226276 6.963488 8.498774 10.549009 9.470564 41 42 43 41 H 0.000000 42 H 6.570515 0.000000 43 H 7.095087 1.782396 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): 0.3256045 0.0636701 0.0617272 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 2864.6438996950 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92193.chk" B after Tr= 0.000245 0.000167 -0.000120 Rot= 1.000000 -0.000004 0.000011 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 327. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2017 776. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1795 1303. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430629 A.U. after 7 cycles NFock= 7 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 0.000015104 0.000006682 0.000002268 2 9 -0.000028965 -0.000019938 -0.000005640 3 9 -0.000020930 0.000008173 0.000005897 4 8 0.000000497 0.000043312 0.000013979 5 1 0.000007225 -0.000013825 -0.000021884 6 7 -0.000000350 -0.000016679 -0.000007855 7 7 0.000018060 0.000012617 0.000014222 8 7 -0.000001264 -0.000031948 -0.000010493 9 7 -0.000005484 -0.000013119 0.000009743 10 7 -0.000006871 -0.000008518 -0.000018171 11 6 -0.000013097 0.000015618 -0.000004447 12 6 -0.000005944 0.000008044 0.000033485 13 6 -0.000025679 0.000014198 0.000003423 14 6 0.000038345 -0.000034482 -0.000016326 15 6 -0.000039345 0.000018643 0.000023010 16 6 -0.000011689 -0.000008479 -0.000005817 17 6 0.000049100 0.000034842 0.000011295 18 6 -0.000006049 -0.000024263 -0.000006286 19 6 -0.000012382 -0.000003201 0.000000798 20 6 0.000029654 0.000007812 -0.000012934 21 6 -0.000010013 -0.000002508 0.000000594 22 6 -0.000006679 -0.000018379 -0.000005350 23 6 -0.000000379 0.000024795 0.000002695 24 6 0.000010797 0.000003319 -0.000008380 25 6 0.000003034 0.000013798 0.000011159 26 6 0.000010004 0.000011809 -0.000011824 27 6 0.000005350 0.000017564 -0.000000230 28 6 -0.000004382 -0.000016565 -0.000023597 29 6 -0.000011408 -0.000006163 0.000020327 30 6 -0.000005345 -0.000038025 -0.000016564 31 6 0.000010423 0.000016402 0.000045500 32 1 0.000001387 -0.000001145 -0.000011539 33 1 0.000001133 0.000011800 -0.000004144 34 1 -0.000003307 -0.000005945 -0.000000452 35 1 0.000001661 0.000007513 0.000001836 36 1 0.000004287 0.000011756 0.000000253 37 1 -0.000002612 -0.000011242 -0.000001846 38 1 0.000001917 -0.000011003 -0.000003054 39 1 -0.000000338 -0.000002769 0.000004652 40 1 -0.000001322 0.000002055 0.000002189 41 1 0.000003828 0.000003745 -0.000007899 42 1 0.000000808 0.000003363 -0.000000287 43 1 0.000011222 -0.000009664 -0.000002302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049100 RMS 0.000015453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033066 RMS 0.000007727 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= -5.78D-08 DEPred=-6.60D-08 R= 8.75D-01 Trust test= 8.75D-01 RLast= 4.26D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00163 0.00678 0.01057 0.01101 0.01176 Eigenvalues --- 0.01448 0.01465 0.01662 0.01720 0.01787 Eigenvalues --- 0.01852 0.01859 0.01940 0.02045 0.02092 Eigenvalues --- 0.02094 0.02146 0.02152 0.02181 0.02182 Eigenvalues --- 0.02206 0.02211 0.02213 0.02301 0.02346 Eigenvalues --- 0.02384 0.02425 0.02446 0.02528 0.02549 Eigenvalues --- 0.02569 0.02654 0.02927 0.03185 0.03573 Eigenvalues --- 0.04163 0.04773 0.05735 0.05921 0.07168 Eigenvalues --- 0.08132 0.09171 0.09215 0.11245 0.12861 Eigenvalues --- 0.13704 0.15567 0.15813 0.15971 0.15989 Eigenvalues --- 0.16000 0.16001 0.16008 0.16050 0.16222 Eigenvalues --- 0.16365 0.17675 0.17885 0.20306 0.21128 Eigenvalues --- 0.21978 0.22380 0.22934 0.23197 0.23286 Eigenvalues --- 0.23673 0.24105 0.24324 0.24602 0.24633 Eigenvalues --- 0.24999 0.25079 0.25635 0.26009 0.26670 Eigenvalues --- 0.29225 0.30181 0.30458 0.31489 0.32971 Eigenvalues --- 0.33403 0.33488 0.34370 0.34463 0.34969 Eigenvalues --- 0.35039 0.35149 0.35228 0.35297 0.35396 Eigenvalues --- 0.35436 0.35515 0.35585 0.35694 0.35870 Eigenvalues --- 0.35915 0.36031 0.37658 0.40327 0.41959 Eigenvalues --- 0.42477 0.43488 0.43943 0.45734 0.46353 Eigenvalues --- 0.46911 0.47749 0.48187 0.48684 0.49838 Eigenvalues --- 0.50761 0.51682 0.51998 0.52601 0.54621 Eigenvalues --- 0.55240 0.55914 0.58402 0.59150 0.60916 Eigenvalues --- 0.64239 0.68993 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-6.53126589D-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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.98501 0.50649 -0.58567 0.09417 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00025715 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29609 -0.00002 0.00004 -0.00006 -0.00002 3.29608 R2 3.24043 0.00000 -0.00001 0.00001 0.00001 3.24044 R3 2.53218 0.00003 -0.00001 0.00006 0.00005 2.53222 R4 2.55196 -0.00002 0.00000 -0.00003 -0.00003 2.55193 R5 1.84798 0.00003 -0.00007 0.00005 -0.00001 1.84796 R6 2.60762 -0.00003 0.00003 -0.00006 -0.00003 2.60759 R7 2.55945 -0.00001 0.00002 -0.00002 0.00000 2.55946 R8 2.49498 0.00001 0.00001 0.00001 0.00002 2.49500 R9 2.55238 -0.00001 0.00000 -0.00003 -0.00003 2.55234 R10 2.49665 0.00001 -0.00001 0.00002 0.00001 2.49666 R11 2.53700 -0.00001 -0.00001 -0.00001 -0.00002 2.53699 R12 2.74781 -0.00001 0.00001 -0.00002 -0.00001 2.74780 R13 2.45646 -0.00000 -0.00000 0.00000 -0.00000 2.45645 R14 2.60292 -0.00002 0.00000 -0.00002 -0.00002 2.60290 R15 2.18768 -0.00002 0.00001 -0.00001 -0.00001 2.18767 R16 2.04126 0.00001 -0.00001 0.00002 0.00001 2.04127 R17 2.04142 0.00001 -0.00001 0.00002 0.00001 2.04143 R18 2.86568 -0.00002 0.00001 -0.00005 -0.00004 2.86564 R19 2.05493 0.00000 -0.00001 0.00001 -0.00000 2.05493 R20 2.06684 0.00001 -0.00001 0.00003 0.00002 2.06686 R21 2.93592 0.00003 0.00002 0.00010 0.00012 2.93604 R22 2.78296 0.00001 -0.00001 0.00001 0.00000 2.78296 R23 2.80663 0.00001 -0.00002 0.00001 -0.00000 2.80662 R24 2.78801 0.00002 0.00002 0.00001 0.00003 2.78805 R25 2.97485 0.00000 -0.00005 0.00001 -0.00004 2.97481 R26 2.54358 -0.00001 0.00000 -0.00001 -0.00001 2.54358 R27 2.04634 0.00001 -0.00000 0.00001 0.00001 2.04635 R28 2.75280 -0.00002 0.00001 -0.00005 -0.00004 2.75276 R29 2.53565 -0.00001 0.00001 -0.00000 0.00001 2.53566 R30 2.05636 0.00000 -0.00001 0.00001 0.00000 2.05637 R31 2.51081 0.00000 -0.00001 0.00002 0.00001 2.51082 R32 2.79206 -0.00000 0.00001 -0.00000 0.00000 2.79206 R33 2.05135 0.00001 -0.00000 0.00002 0.00002 2.05137 R34 2.58512 -0.00001 0.00000 -0.00001 -0.00001 2.58511 R35 2.04091 0.00001 -0.00001 0.00002 0.00001 2.04092 R36 2.78739 -0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64713 -0.00001 0.00000 -0.00002 -0.00002 2.64712 R38 2.64618 -0.00003 0.00000 -0.00004 -0.00004 2.64614 R39 2.61852 0.00001 0.00001 0.00001 0.00002 2.61854 R40 2.04984 0.00001 -0.00001 0.00002 0.00001 2.04985 R41 2.64515 -0.00001 -0.00000 -0.00002 -0.00002 2.64513 R42 2.04872 0.00000 -0.00001 0.00001 0.00000 2.04872 R43 2.64317 -0.00001 0.00000 -0.00002 -0.00001 2.64316 R44 2.71814 0.00003 -0.00001 0.00005 0.00004 2.71818 R45 2.62071 0.00002 0.00000 0.00003 0.00003 2.62074 R46 2.04898 0.00000 -0.00001 0.00001 0.00000 2.04898 R47 2.04749 0.00001 -0.00000 0.00002 0.00002 2.04750 A1 1.55227 -0.00000 -0.00002 0.00001 -0.00001 1.55226 A2 1.87118 0.00001 0.00003 0.00004 0.00006 1.87125 A3 1.79416 0.00000 -0.00003 -0.00000 -0.00004 1.79412 A4 1.79375 0.00000 -0.00000 -0.00003 -0.00003 1.79372 A5 1.91062 0.00001 -0.00001 0.00004 0.00003 1.91065 A6 2.09572 0.00001 -0.00002 0.00004 0.00002 2.09574 A7 2.27682 -0.00002 0.00003 -0.00008 -0.00005 2.27677 A8 1.95007 0.00001 -0.00002 0.00002 0.00001 1.95008 A9 2.00049 -0.00001 0.00002 0.00002 0.00003 2.00053 A10 2.15814 -0.00000 -0.00000 -0.00004 -0.00004 2.15810 A11 2.12455 0.00001 -0.00001 0.00002 0.00001 2.12456 A12 1.92572 -0.00001 0.00002 -0.00002 0.00000 1.92573 A13 2.21579 -0.00000 0.00001 -0.00003 -0.00002 2.21578 A14 2.14163 0.00001 -0.00004 0.00005 0.00001 2.14164 A15 1.92690 -0.00001 0.00002 -0.00002 -0.00001 1.92689 A16 1.88679 0.00000 0.00002 -0.00001 0.00000 1.88679 A17 1.90268 -0.00001 -0.00001 -0.00003 -0.00005 1.90264 A18 1.95957 0.00000 0.00001 0.00000 0.00001 1.95958 A19 1.87438 0.00001 -0.00003 0.00005 0.00002 1.87440 A20 1.91301 -0.00000 -0.00000 0.00001 0.00001 1.91302 A21 1.97802 -0.00001 -0.00003 0.00000 -0.00003 1.97799 A22 2.01195 -0.00001 0.00001 -0.00005 -0.00004 2.01191 A23 1.99996 0.00000 -0.00003 0.00003 -0.00000 1.99996 A24 2.11892 0.00001 0.00004 0.00003 0.00007 2.11900 A25 2.10523 0.00000 0.00004 -0.00000 0.00004 2.10526 A26 2.03716 -0.00000 -0.00003 -0.00004 -0.00007 2.03709 A27 2.14578 0.00000 -0.00003 -0.00000 -0.00004 2.14574 A28 1.94352 -0.00000 0.00001 0.00002 0.00002 1.94354 A29 2.07731 0.00000 0.00005 0.00002 0.00007 2.07737 A30 2.10548 -0.00000 0.00001 0.00001 0.00002 2.10549 A31 2.10127 -0.00001 0.00004 -0.00003 0.00001 2.10128 A32 2.08423 0.00001 -0.00002 0.00003 0.00001 2.08424 A33 2.09759 -0.00000 -0.00001 0.00000 -0.00001 2.09758 A34 2.11215 -0.00001 -0.00000 -0.00005 -0.00005 2.11210 A35 2.07470 0.00000 0.00003 0.00000 0.00003 2.07473 A36 2.07899 0.00001 -0.00004 0.00005 0.00002 2.07901 A37 2.00522 -0.00000 -0.00000 0.00001 0.00001 2.00523 A38 2.06938 0.00001 -0.00001 0.00005 0.00004 2.06941 A39 2.18547 -0.00001 -0.00000 -0.00006 -0.00006 2.18541 A40 2.17337 0.00001 0.00000 -0.00000 0.00000 2.17337 A41 2.06389 0.00002 -0.00003 0.00004 0.00002 2.06390 A42 2.13779 -0.00001 0.00001 -0.00004 -0.00002 2.13777 A43 2.07005 -0.00001 0.00003 -0.00001 0.00002 2.07006 A44 2.18258 -0.00001 0.00001 0.00001 0.00002 2.18260 A45 2.03526 0.00000 -0.00002 -0.00001 -0.00003 2.03523 A46 2.13593 -0.00001 -0.00000 -0.00001 -0.00001 2.13592 A47 1.93810 0.00000 -0.00001 -0.00003 -0.00004 1.93806 A48 1.94493 0.00000 0.00000 0.00001 0.00001 1.94494 A49 1.99344 -0.00000 0.00002 -0.00002 0.00000 1.99344 A50 2.19261 0.00001 -0.00002 0.00004 0.00002 2.19264 A51 2.09707 -0.00001 -0.00000 -0.00002 -0.00002 2.09705 A52 1.93298 0.00000 0.00002 -0.00001 0.00001 1.93299 A53 2.10204 -0.00001 0.00000 -0.00003 -0.00003 2.10201 A54 2.24815 0.00001 -0.00003 0.00005 0.00002 2.24818 A55 1.99592 -0.00000 -0.00000 -0.00001 -0.00001 1.99591 A56 2.07779 -0.00000 -0.00000 0.00000 -0.00000 2.07779 A57 2.20944 0.00001 0.00001 0.00001 0.00001 2.20946 A58 2.11777 0.00000 -0.00000 0.00001 0.00001 2.11778 A59 2.08671 -0.00000 0.00000 -0.00001 -0.00001 2.08671 A60 2.07871 -0.00000 -0.00000 -0.00000 -0.00000 2.07870 A61 2.10698 0.00000 -0.00000 0.00000 0.00000 2.10698 A62 2.09931 -0.00000 0.00001 -0.00001 -0.00000 2.09930 A63 2.07686 0.00000 -0.00001 0.00001 0.00000 2.07686 A64 2.08815 0.00000 -0.00001 0.00001 0.00000 2.08816 A65 2.10396 0.00000 -0.00000 0.00000 0.00000 2.10397 A66 2.09106 -0.00000 0.00001 -0.00001 -0.00000 2.09105 A67 2.09770 -0.00001 0.00001 -0.00002 -0.00001 2.09769 A68 2.09155 0.00001 -0.00001 0.00002 0.00001 2.09156 A69 2.09393 0.00000 -0.00001 0.00000 -0.00000 2.09393 A70 2.08934 0.00000 -0.00001 0.00001 -0.00000 2.08933 A71 2.09044 -0.00000 0.00001 -0.00001 -0.00000 2.09044 A72 2.10341 0.00000 0.00000 -0.00000 0.00000 2.10341 A73 2.10548 0.00000 0.00001 0.00000 0.00001 2.10548 A74 2.07581 -0.00000 -0.00000 -0.00000 -0.00001 2.07581 A75 2.10189 0.00000 -0.00000 0.00000 -0.00000 2.10189 A76 3.14108 -0.00001 -0.00002 -0.00005 -0.00007 3.14102 A77 3.14200 -0.00002 -0.00020 -0.00001 -0.00021 3.14179 D1 0.01077 0.00001 0.00003 0.00006 0.00008 0.01085 D2 3.14027 0.00000 0.00003 0.00005 0.00009 3.14035 D3 -0.01209 -0.00001 -0.00002 -0.00008 -0.00010 -0.01219 D4 3.12482 -0.00000 -0.00004 -0.00001 -0.00005 3.12477 D5 -0.87682 0.00000 -0.00008 0.00013 0.00005 -0.87678 D6 1.67532 0.00001 -0.00003 0.00012 0.00009 1.67541 D7 2.89580 -0.00000 -0.00007 0.00009 0.00002 2.89583 D8 -0.00755 -0.00001 -0.00004 -0.00008 -0.00012 -0.00766 D9 3.13393 0.00000 -0.00001 0.00003 0.00002 3.13395 D10 0.00690 0.00000 0.00003 0.00004 0.00006 0.00696 D11 -3.12500 0.00000 -0.00003 0.00012 0.00010 -3.12490 D12 -0.00034 -0.00000 -0.00001 -0.00006 -0.00007 -0.00041 D13 3.13434 -0.00001 0.00006 -0.00022 -0.00016 3.13417 D14 0.00499 0.00001 0.00003 0.00008 0.00012 0.00511 D15 -3.13649 -0.00000 0.00000 -0.00002 -0.00002 -3.13650 D16 -0.00438 0.00000 -0.00001 0.00001 0.00000 -0.00438 D17 3.12800 -0.00000 0.00004 -0.00007 -0.00003 3.12797 D18 -3.13811 0.00000 -0.00009 0.00020 0.00011 -3.13800 D19 -0.00573 0.00000 -0.00004 0.00011 0.00008 -0.00565 D20 -0.85781 -0.00000 -0.00017 0.00003 -0.00014 -0.85795 D21 -3.00752 -0.00000 -0.00021 0.00005 -0.00015 -3.00767 D22 1.19724 0.00000 -0.00020 0.00006 -0.00014 1.19709 D23 2.27521 -0.00000 -0.00009 -0.00017 -0.00025 2.27496 D24 0.12551 -0.00000 -0.00012 -0.00015 -0.00027 0.12524 D25 -1.95292 -0.00000 -0.00012 -0.00014 -0.00026 -1.95318 D26 -0.00622 -0.00000 -0.00002 -0.00002 -0.00005 -0.00627 D27 -3.13645 -0.00000 -0.00003 -0.00002 -0.00005 -3.13649 D28 -0.00351 -0.00000 0.00000 -0.00004 -0.00003 -0.00354 D29 -3.13757 0.00000 0.00003 -0.00002 0.00001 -3.13756 D30 1.19159 -0.00000 0.00017 -0.00008 0.00009 1.19168 D31 -1.32023 -0.00000 0.00013 -0.00004 0.00009 -1.32014 D32 -2.62309 -0.00000 0.00012 -0.00002 0.00010 -2.62299 D33 -2.98484 -0.00000 0.00020 -0.00010 0.00010 -2.98474 D34 0.78653 -0.00000 0.00017 -0.00007 0.00010 0.78663 D35 -0.51633 -0.00000 0.00016 -0.00005 0.00011 -0.51623 D36 -0.88079 0.00000 0.00019 -0.00005 0.00013 -0.88066 D37 2.89058 0.00000 0.00015 -0.00002 0.00013 2.89071 D38 1.58772 0.00000 0.00014 -0.00000 0.00014 1.58786 D39 -0.04477 -0.00000 -0.00013 0.00001 -0.00012 -0.04490 D40 -2.56317 0.00000 -0.00002 0.00005 0.00003 -2.56314 D41 2.45575 -0.00000 -0.00011 -0.00002 -0.00012 2.45563 D42 -0.06265 0.00000 0.00001 0.00003 0.00003 -0.06262 D43 0.07310 0.00001 -0.00001 0.00008 0.00007 0.07317 D44 2.66148 0.00000 -0.00002 0.00009 0.00007 2.66155 D45 -2.38757 0.00001 0.00003 0.00004 0.00007 -2.38749 D46 0.20082 0.00001 0.00002 0.00005 0.00007 0.20089 D47 -2.89027 -0.00000 0.00024 0.00005 0.00029 -2.88998 D48 0.26600 -0.00000 0.00019 0.00004 0.00022 0.26622 D49 -0.30244 -0.00000 0.00012 0.00001 0.00014 -0.30230 D50 2.85382 -0.00000 0.00007 -0.00000 0.00007 2.85390 D51 2.27047 0.00000 0.00023 0.00008 0.00031 2.27078 D52 -0.85645 0.00000 0.00018 0.00006 0.00025 -0.85620 D53 0.10196 -0.00000 -0.00036 -0.00005 -0.00041 0.10155 D54 3.08556 -0.00000 -0.00029 -0.00006 -0.00035 3.08521 D55 -2.44557 0.00000 -0.00025 0.00001 -0.00023 -2.44580 D56 0.53804 -0.00000 -0.00017 -0.00000 -0.00018 0.53786 D57 1.27515 -0.00000 -0.00037 -0.00006 -0.00043 1.27472 D58 -2.02443 -0.00001 -0.00030 -0.00008 -0.00037 -2.02480 D59 -0.19193 -0.00001 -0.00010 -0.00009 -0.00019 -0.19212 D60 -2.54892 -0.00000 -0.00008 -0.00006 -0.00014 -2.54906 D61 2.32737 -0.00000 0.00002 -0.00002 0.00000 2.32737 D62 -0.02962 -0.00000 0.00003 0.00002 0.00005 -0.02957 D63 3.13794 0.00000 -0.00002 -0.00000 -0.00002 3.13792 D64 -0.20494 0.00000 -0.00009 0.00002 -0.00006 -0.20500 D65 -0.01844 0.00000 0.00003 0.00001 0.00004 -0.01840 D66 2.92187 0.00000 -0.00004 0.00004 0.00000 2.92187 D67 -2.82255 -0.00000 0.00003 -0.00006 -0.00004 -2.82259 D68 0.53633 0.00000 0.00009 -0.00006 0.00003 0.53636 D69 0.51597 0.00000 0.00009 -0.00008 0.00001 0.51598 D70 -2.40833 0.00000 0.00016 -0.00008 0.00008 -2.40826 D71 -0.28216 0.00000 -0.00016 0.00011 -0.00005 -0.28221 D72 2.62555 0.00000 -0.00023 0.00013 -0.00011 2.62544 D73 2.72155 0.00000 0.00027 -0.00007 0.00021 2.72175 D74 -0.25500 -0.00000 0.00020 -0.00006 0.00014 -0.25486 D75 -0.14279 -0.00000 0.00014 -0.00004 0.00010 -0.14269 D76 2.98605 -0.00000 0.00015 -0.00004 0.00011 2.98615 D77 1.17347 0.00000 0.00018 0.00001 0.00019 1.17365 D78 -1.98088 0.00000 0.00018 0.00001 0.00019 -1.98069 D79 -2.75539 0.00000 0.00016 -0.00004 0.00011 -2.75527 D80 0.37345 -0.00000 0.00016 -0.00005 0.00012 0.37357 D81 0.01155 0.00000 0.00002 0.00008 0.00010 0.01165 D82 -3.13824 0.00000 -0.00002 0.00006 0.00005 -3.13819 D83 -3.12486 0.00000 0.00003 0.00000 0.00004 -3.12482 D84 0.00854 -0.00000 0.00000 -0.00001 -0.00001 0.00853 D85 -3.00852 0.00000 0.00011 0.00006 0.00017 -3.00834 D86 0.13377 0.00000 0.00010 0.00008 0.00018 0.13395 D87 0.14162 0.00000 0.00014 0.00008 0.00023 0.14184 D88 -2.99928 0.00000 0.00014 0.00010 0.00024 -2.99905 D89 -3.13347 0.00000 0.00001 0.00000 0.00001 -3.13346 D90 0.01821 0.00000 0.00002 0.00002 0.00004 0.01825 D91 0.00743 -0.00000 0.00001 -0.00001 0.00000 0.00744 D92 -3.12407 0.00000 0.00002 0.00000 0.00003 -3.12404 D93 3.13496 -0.00000 -0.00001 -0.00000 -0.00001 3.13495 D94 -0.00539 -0.00000 -0.00001 -0.00001 -0.00001 -0.00540 D95 -0.00595 0.00000 -0.00001 0.00001 -0.00000 -0.00596 D96 3.13688 -0.00000 -0.00001 0.00001 -0.00000 3.13688 D97 -0.00381 -0.00000 -0.00001 0.00001 -0.00001 -0.00382 D98 -3.14053 0.00000 0.00000 0.00001 0.00001 -3.14052 D99 3.12782 -0.00000 -0.00002 -0.00001 -0.00003 3.12779 D100 -0.00890 -0.00000 -0.00001 -0.00001 -0.00002 -0.00892 D101 -0.00136 0.00000 0.00000 -0.00000 0.00000 -0.00136 D102 -3.14008 0.00000 0.00001 -0.00000 0.00000 -3.14008 D103 3.13539 -0.00000 -0.00001 -0.00000 -0.00001 3.13539 D104 -0.00333 0.00000 -0.00000 -0.00001 -0.00001 -0.00334 D105 0.00281 -0.00000 -0.00000 -0.00000 -0.00000 0.00281 D106 -3.14004 -0.00000 0.00000 -0.00000 0.00000 -3.14004 D107 3.14153 -0.00000 -0.00001 0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 -0.00000 0.00000 0.00000 -0.00132 D109 0.00089 0.00000 0.00001 -0.00000 0.00000 0.00089 D110 3.14122 0.00000 0.00000 -0.00000 0.00000 3.14123 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D112 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 Item Value Threshold Converged? Maximum Force 0.000033 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.001140 0.000006 NO RMS Displacement 0.000257 0.000004 NO Predicted change in Energy=-2.805856D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.583568 5.330875 7.264330 2 9 0 -1.126425 7.964636 3.821624 3 9 0 3.876501 9.621186 3.831220 4 8 0 3.100438 5.639727 4.899449 5 1 0 3.274979 5.388963 3.970503 6 7 0 5.297171 7.400635 0.961065 7 7 0 4.415557 6.000293 2.488398 8 7 0 4.967658 7.072356 3.096755 9 7 0 2.037293 7.549114 8.474914 10 7 0 -0.335123 9.377721 15.478502 11 6 0 4.635320 6.245228 1.208860 12 6 0 5.484220 7.895681 2.170662 13 6 0 4.926179 7.189699 4.545492 14 6 0 3.519205 6.945217 5.055616 15 6 0 2.407091 8.020439 4.910593 16 6 0 1.047444 7.532442 4.565574 17 6 0 0.102990 8.391978 4.140220 18 6 0 0.339431 9.823876 4.265639 19 6 0 1.628479 10.191084 4.202621 20 6 0 2.655860 9.361020 4.346967 21 6 0 3.043693 7.598160 6.287014 22 6 0 2.260915 6.935864 7.350789 23 6 0 0.957353 5.544468 8.846307 24 6 0 1.298963 6.773261 9.341022 25 6 0 0.947364 7.316198 10.666649 26 6 0 0.337721 6.517554 11.642726 27 6 0 0.004167 7.043436 12.880578 28 6 0 0.283563 8.386166 13.160396 29 6 0 0.897602 9.192479 12.196460 30 6 0 1.225778 8.656781 10.960076 31 6 0 -0.059190 8.935911 14.444646 32 1 0 4.305999 5.566437 0.435807 33 1 0 5.968423 8.827762 2.423198 34 1 0 0.817270 6.479676 4.672060 35 1 0 -0.478292 10.458966 4.600495 36 1 0 3.666406 8.391663 6.688232 37 1 0 0.376427 4.763783 9.314789 38 1 0 0.128230 5.472401 11.441690 39 1 0 -0.466692 6.422528 13.634313 40 1 0 1.112261 10.231323 12.420907 41 1 0 1.701395 9.270898 10.204691 42 1 0 5.297000 8.175654 4.815427 43 1 0 5.570809 6.422460 4.983726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112043 0.000000 3 F 5.954037 5.270059 0.000000 4 O 2.826472 4.943003 4.194687 0.000000 5 H 3.703180 5.101824 4.277025 0.977900 0.000000 6 N 7.603019 7.054324 3.897043 4.841209 4.146420 7 N 5.592657 6.029071 3.899311 2.769967 1.967556 8 N 5.643891 6.201568 2.868205 2.964565 2.542127 9 N 2.567482 5.642240 5.407408 4.190463 5.146633 10 N 9.355798 11.768847 12.387744 11.734224 12.703427 11 C 6.842364 6.555959 4.341621 4.042641 3.195370 12 C 6.909324 6.814033 2.884369 4.268257 3.795234 13 C 4.692585 6.144797 2.743017 2.420956 2.509925 14 C 3.351300 4.913637 2.964391 1.379876 1.912863 15 C 3.667701 3.697932 2.426232 2.479646 2.926032 16 C 3.523863 2.337939 3.592450 2.812228 3.148098 17 C 4.617632 1.339994 3.980681 4.139566 4.371317 18 C 5.543202 2.408870 3.569407 5.052917 5.326631 19 C 5.744364 3.562544 2.348686 4.833951 5.081851 20 C 5.089488 4.065901 1.350424 3.788259 4.037607 21 C 2.868395 4.858223 3.288940 2.400836 3.209403 22 C 1.744208 4.998745 4.712583 2.897211 3.853253 23 C 1.714765 5.953719 7.091696 4.492168 5.400836 24 C 2.544430 6.145375 6.716569 4.925218 5.887562 25 C 3.990243 7.181604 7.785621 6.380194 7.346455 26 C 4.704327 8.087484 9.120039 7.339957 8.292419 27 C 6.080264 9.175592 10.175001 8.675005 9.634569 28 C 6.766713 9.454016 10.073133 9.149915 10.118593 29 C 6.301463 8.702997 8.890155 8.409571 9.369366 30 C 4.984797 7.547809 7.666615 7.024824 7.983232 31 C 8.200724 10.720586 11.340373 10.581061 11.550116 32 H 7.354988 6.835667 5.306062 4.624160 3.686268 33 H 7.408895 7.282681 2.643518 4.951841 4.634019 34 H 2.937145 2.589652 4.464862 2.443373 2.778879 35 H 6.135520 2.692284 4.500876 6.010136 6.339468 36 H 3.746803 5.600984 3.117432 3.330648 4.068842 37 H 2.446050 6.532908 8.118768 5.261438 6.111779 38 H 4.425876 8.114851 9.443581 7.187694 8.107258 39 H 6.780262 9.955009 11.189073 9.467578 10.414297 40 H 7.129292 9.170455 9.044115 9.033710 9.976729 41 H 4.917661 7.102565 6.743509 6.579385 7.510705 42 H 5.280101 6.503273 2.253008 3.356020 3.545153 43 H 4.721313 6.970060 3.798790 2.592780 2.713959 6 7 8 9 10 6 N 0.000000 7 N 2.251876 0.000000 8 N 2.185753 1.350642 0.000000 9 N 8.191872 6.625206 6.143202 0.000000 10 N 15.696738 14.237934 13.665352 7.617244 0.000000 11 C 1.354406 1.321176 2.087759 7.825944 15.431801 12 C 1.320296 2.198975 1.342515 7.193400 14.599993 13 C 3.609743 2.430444 1.454073 4.890316 12.328805 14 C 4.487083 2.878704 2.439532 3.775229 11.375828 15 C 4.933101 3.739245 3.278013 3.614316 11.001939 16 C 5.574051 4.243386 4.211554 4.032742 11.153857 17 C 6.170033 5.200664 5.147350 4.820946 11.389481 18 C 6.432067 5.864569 5.509776 5.076935 11.241991 19 C 5.635033 5.316869 4.701013 5.039804 11.474440 20 C 4.720589 4.224369 3.485028 4.550338 11.526375 21 C 5.786442 4.343348 3.762428 2.408766 9.953225 22 C 7.089671 5.400057 5.043995 1.299900 8.874784 23 C 9.190017 7.251893 7.174561 2.307121 7.768547 24 C 9.306070 7.567635 7.248424 1.377397 6.864555 25 C 10.636085 8.980187 8.574702 2.458841 5.389673 26 C 11.809905 10.034841 9.735386 3.740013 4.831816 27 C 13.046772 11.337809 10.970883 4.878441 3.509019 28 C 13.226156 11.690052 11.177822 5.072472 2.596068 29 C 12.198402 10.807984 10.191413 4.224861 3.510801 30 C 10.868963 9.434031 8.851208 2.839281 4.834495 31 C 14.589538 13.099354 12.550564 6.477357 1.157667 32 H 2.150024 2.100801 3.128295 8.585178 16.197178 33 H 2.150605 3.226488 2.129944 7.328846 14.507864 34 H 5.889751 4.236255 4.478680 4.134471 11.247482 35 H 7.480295 6.949135 6.587012 5.459535 10.932549 36 H 6.036718 4.890653 4.041352 2.560495 9.708419 37 H 10.047458 8.027648 8.066774 3.349915 7.732146 38 H 11.843967 9.940890 9.778439 4.093779 5.635784 39 H 13.956719 12.175634 11.874113 5.844530 3.485901 40 H 12.524147 11.290178 10.572746 4.860123 3.488902 41 H 10.093172 8.809354 8.125565 2.463635 5.654369 42 H 3.931509 3.305178 2.068711 4.940656 12.118867 43 H 4.148917 2.781996 2.084902 5.093474 12.399754 11 12 13 14 15 11 C 0.000000 12 C 2.090379 0.000000 13 C 3.479905 2.539614 0.000000 14 C 4.066107 3.617681 1.516434 0.000000 15 C 4.671103 4.122075 2.677542 1.553683 0.000000 16 C 5.079105 5.054951 3.893901 2.587388 1.485201 17 C 5.808909 5.751791 4.987271 3.821203 2.457723 18 C 6.372227 5.880112 5.296741 4.361388 2.818434 19 C 5.794262 4.925898 4.472214 3.852025 2.412294 20 C 4.845011 3.857867 3.147760 2.661513 1.475370 21 C 5.491024 4.794689 2.596823 1.472680 1.574203 22 C 6.621032 6.176136 3.877854 2.617480 2.674365 23 C 8.505827 8.401485 6.079092 4.784822 4.870525 24 C 8.805802 8.377963 6.027206 4.829467 4.734142 25 C 10.207731 9.648868 7.301749 6.183501 5.979878 26 C 11.287563 10.867643 8.477998 7.327671 7.201568 27 C 12.582278 12.060663 9.680973 8.578763 8.381482 28 C 12.898086 12.168059 9.859107 8.844952 8.526569 29 C 11.974313 11.101142 8.875689 7.931875 7.532336 30 C 10.607864 9.796295 7.549316 6.561395 6.196505 31 C 14.299099 13.507855 11.220356 10.243127 9.890339 32 H 1.080195 3.134215 4.461963 4.884948 5.445336 33 H 3.149803 1.080279 2.876397 4.058604 4.418369 34 H 5.160060 5.481102 4.171724 2.768447 2.226742 35 H 7.443642 6.930084 6.316600 5.341681 3.790516 36 H 5.964016 4.894781 2.760992 2.186163 2.209905 37 H 9.275717 9.323994 7.023638 5.725055 5.841776 38 H 11.208120 10.977745 8.574787 7.379014 7.371631 39 H 13.433311 12.999954 10.596144 9.473892 9.322834 40 H 12.410113 11.385815 9.263887 8.416614 7.935327 41 H 9.934162 8.985912 6.837920 5.935167 5.485356 42 H 4.143874 2.666124 1.087420 2.175366 2.895638 43 H 3.893092 3.176666 1.093734 2.118377 3.545137 16 17 18 19 20 16 C 0.000000 17 C 1.346002 0.000000 18 C 2.417005 1.456698 0.000000 19 C 2.745490 2.359618 1.341811 0.000000 20 C 2.445096 2.738419 2.363619 1.328667 0.000000 21 C 2.636794 3.726474 4.043860 3.615354 2.649882 22 C 3.096100 4.133360 4.642291 4.572461 3.880762 23 C 4.720680 5.566462 6.299022 6.603428 6.139630 24 C 4.841954 5.576642 5.998872 6.180070 5.786040 25 C 6.105726 6.668175 6.901519 7.107218 6.858472 26 C 7.184690 7.736676 8.084131 8.397383 8.166221 27 C 8.394452 8.844331 9.058721 9.372994 9.231749 28 C 8.670831 9.021986 9.010374 9.236248 9.179034 29 C 7.810799 8.134815 7.975471 8.089058 8.045770 30 C 6.495044 6.916734 6.852971 6.941142 6.802522 31 C 10.039443 10.320047 10.225437 10.455753 10.464958 32 H 5.615900 6.274683 6.966137 6.537994 5.693768 33 H 5.521202 6.127102 6.006028 4.884681 3.867599 34 H 1.082883 2.109490 3.402526 3.827921 3.433401 35 H 3.300550 2.195947 1.088182 2.160682 3.330566 36 H 3.478922 4.380674 4.357632 3.683657 2.728072 37 H 5.538119 6.325719 7.148414 7.560257 7.142104 38 H 7.236691 7.863590 8.394978 8.770453 8.476165 39 H 9.261022 9.712933 9.999553 10.370563 10.229363 40 H 8.306287 8.542342 8.201931 8.234582 8.266114 41 H 5.937130 6.332868 6.118257 6.072636 5.935660 42 H 4.305215 5.242179 5.253227 4.230312 2.932604 43 H 4.676296 5.872611 6.281130 5.509503 4.187783 21 22 23 24 25 21 C 0.000000 22 C 1.477496 0.000000 23 C 3.888501 2.423186 0.000000 24 C 3.612687 2.216488 1.367981 0.000000 25 C 4.863672 3.586782 2.540231 1.475022 0.000000 26 C 6.097019 4.721693 3.025029 2.507432 1.400793 27 C 7.281588 5.973529 4.408039 3.778617 2.421879 28 C 7.448668 6.305937 5.209664 4.268503 2.793606 29 C 6.486070 5.516472 4.953289 3.763938 2.421410 30 C 5.124744 4.130378 3.771812 2.484822 1.400277 31 C 8.829746 7.726958 6.623945 5.706892 4.232006 32 H 6.321229 7.339937 9.052647 9.476367 10.909273 33 H 4.999504 6.450275 8.783346 8.595413 9.769869 34 H 2.969181 3.076980 4.280020 4.702916 6.054072 35 H 4.840758 5.242101 6.651337 6.262241 6.979091 36 H 1.085539 2.129258 4.483612 3.906573 4.937370 37 H 4.931066 3.482316 1.080009 2.211280 2.944201 38 H 6.292016 4.839995 2.725556 2.734166 2.161309 39 H 8.227254 6.869209 5.071873 4.655416 3.406645 40 H 6.949002 6.155125 5.896471 4.634517 3.406253 41 H 4.466320 3.729639 4.035478 2.673213 2.145418 42 H 2.752537 4.145232 6.481023 6.199356 7.341307 43 H 3.076873 4.101459 6.080656 6.112099 7.380422 26 27 28 29 30 26 C 0.000000 27 C 1.385672 0.000000 28 C 2.407896 1.399744 0.000000 29 C 2.788424 2.425825 1.398699 0.000000 30 C 2.414736 2.789900 2.408820 1.386837 0.000000 31 C 3.722464 2.455969 1.438401 2.456750 3.724417 32 H 11.926730 13.249891 13.639869 12.770211 11.392902 33 H 11.047242 12.170167 12.157305 11.016483 9.767303 34 H 6.987244 8.267933 8.716157 7.998896 6.666769 35 H 8.111327 8.969860 8.840183 7.822772 6.826126 36 H 6.256153 7.319485 7.302915 6.216764 4.927028 37 H 2.914876 4.248558 5.283841 5.309331 4.310893 38 H 1.084734 2.133996 3.386459 3.873059 3.402476 39 H 2.150007 1.084136 2.154844 3.406075 3.874001 40 H 3.872667 3.406140 2.153645 1.084275 2.150836 41 H 3.392411 3.873311 3.395466 2.149273 1.083493 42 H 8.599753 9.713014 9.737421 8.652645 7.386679 43 H 8.469742 9.681600 9.933229 9.029695 7.719342 31 32 33 34 35 31 C 0.000000 32 H 15.055092 0.000000 33 H 13.448384 4.165287 0.000000 34 H 10.114579 5.563369 6.091409 0.000000 35 H 9.970088 8.010674 6.997255 4.185493 0.000000 36 H 8.621962 6.890849 4.866207 3.979726 5.080444 37 H 6.626601 9.742797 9.761166 4.969261 7.442460 38 H 4.587894 11.772513 11.256088 6.878755 8.487382 39 H 2.672039 14.061011 13.148572 9.053938 9.894586 40 H 2.673183 13.251557 11.202968 8.614320 7.983767 41 H 4.603161 10.767455 8.885693 6.259601 6.129401 42 H 11.044845 5.193378 2.568816 4.792168 6.213993 43 H 11.292622 4.797509 3.535518 4.764089 7.282299 36 37 38 39 40 36 H 0.000000 37 H 5.557362 0.000000 38 H 6.605767 2.255538 0.000000 39 H 8.319137 4.703251 2.462573 0.000000 40 H 6.539998 6.331146 4.957269 4.297949 0.000000 41 H 4.123083 4.781375 4.293436 4.957430 2.486184 42 H 2.492567 7.489803 8.827861 10.680184 8.920826 43 H 3.226430 6.963541 8.498799 10.549126 9.470890 41 42 43 41 H 0.000000 42 H 6.570548 0.000000 43 H 7.095382 1.782410 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): 0.3256033 0.0636706 0.0617279 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 2864.6435575169 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92193.chk" B after Tr= 0.000208 -0.000052 0.000032 Rot= 1.000000 0.000001 0.000003 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1127. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2349 1498. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1127. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2019 750. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430632 A.U. after 6 cycles NFock= 6 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 0.000007171 0.000011245 -0.000002649 2 9 -0.000015293 -0.000010308 -0.000003225 3 9 -0.000006865 0.000002119 0.000002746 4 8 -0.000005587 0.000028973 0.000020192 5 1 0.000008078 -0.000009818 -0.000025491 6 7 -0.000015527 -0.000015448 0.000009490 7 7 0.000003236 0.000017484 0.000001815 8 7 0.000007953 -0.000015198 0.000004777 9 7 -0.000001846 -0.000006395 0.000005473 10 7 -0.000000537 -0.000005673 -0.000010478 11 6 0.000001801 -0.000004932 -0.000022244 12 6 -0.000000293 0.000016489 0.000019914 13 6 -0.000014160 0.000013434 -0.000000296 14 6 0.000023721 -0.000025511 -0.000006826 15 6 -0.000025873 0.000018376 0.000012029 16 6 0.000000388 -0.000011321 -0.000002459 17 6 0.000024532 0.000023321 0.000006875 18 6 -0.000005429 -0.000017972 -0.000003457 19 6 -0.000008624 -0.000003072 0.000004531 20 6 0.000013736 0.000001316 -0.000008816 21 6 -0.000006335 -0.000000585 0.000000640 22 6 -0.000000027 -0.000014439 -0.000003374 23 6 0.000001244 0.000006924 0.000007761 24 6 0.000004481 0.000003697 -0.000008468 25 6 0.000000378 0.000003976 0.000005549 26 6 0.000003827 0.000005930 0.000000708 27 6 0.000004665 0.000002970 -0.000006640 28 6 -0.000000002 -0.000004063 -0.000008618 29 6 -0.000004930 -0.000007604 0.000006271 30 6 -0.000002273 -0.000012248 -0.000005887 31 6 0.000000339 0.000006056 0.000022157 32 1 0.000000513 -0.000000258 -0.000006729 33 1 0.000000988 0.000006809 -0.000003153 34 1 -0.000002178 -0.000002636 0.000000601 35 1 -0.000001262 0.000004495 -0.000000448 36 1 0.000001400 0.000006385 -0.000000383 37 1 0.000000092 -0.000007001 -0.000001133 38 1 0.000001997 -0.000006807 -0.000001905 39 1 0.000000237 -0.000002967 0.000003203 40 1 -0.000000971 0.000001856 0.000001231 41 1 0.000001034 0.000001442 -0.000002836 42 1 0.000001792 0.000004035 -0.000000858 43 1 0.000004408 -0.000003074 0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028973 RMS 0.000009686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027987 RMS 0.000004650 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= -3.20D-08 DEPred=-2.81D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.47D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00203 0.00603 0.01056 0.01094 0.01169 Eigenvalues --- 0.01448 0.01469 0.01593 0.01715 0.01787 Eigenvalues --- 0.01846 0.01860 0.01932 0.02051 0.02092 Eigenvalues --- 0.02094 0.02146 0.02152 0.02181 0.02182 Eigenvalues --- 0.02206 0.02213 0.02213 0.02302 0.02349 Eigenvalues --- 0.02379 0.02427 0.02455 0.02528 0.02557 Eigenvalues --- 0.02576 0.02635 0.02915 0.03233 0.03602 Eigenvalues --- 0.04604 0.05297 0.05822 0.05910 0.07142 Eigenvalues --- 0.08228 0.09098 0.09207 0.11242 0.12722 Eigenvalues --- 0.13317 0.15311 0.15801 0.15977 0.15990 Eigenvalues --- 0.15997 0.16000 0.16001 0.16009 0.16066 Eigenvalues --- 0.16332 0.17653 0.17896 0.20340 0.21150 Eigenvalues --- 0.21966 0.22191 0.22945 0.23016 0.23288 Eigenvalues --- 0.23662 0.24034 0.24206 0.24610 0.24684 Eigenvalues --- 0.24999 0.25102 0.25942 0.26078 0.26610 Eigenvalues --- 0.29076 0.30011 0.30452 0.31696 0.33151 Eigenvalues --- 0.33383 0.34153 0.34416 0.34548 0.34944 Eigenvalues --- 0.35057 0.35186 0.35272 0.35304 0.35388 Eigenvalues --- 0.35438 0.35531 0.35635 0.35787 0.35832 Eigenvalues --- 0.35937 0.36032 0.38765 0.39938 0.41934 Eigenvalues --- 0.42490 0.43265 0.45239 0.45756 0.46074 Eigenvalues --- 0.46584 0.47410 0.47876 0.48929 0.49510 Eigenvalues --- 0.50008 0.51672 0.52031 0.53048 0.54364 Eigenvalues --- 0.55053 0.55391 0.57714 0.58777 0.60848 Eigenvalues --- 0.64371 0.68645 1.29772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.01592412D-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: 2.19621 -1.19621 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00033128 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29608 -0.00001 -0.00002 -0.00001 -0.00003 3.29604 R2 3.24044 0.00000 0.00001 0.00001 0.00001 3.24045 R3 2.53222 0.00002 0.00005 -0.00001 0.00005 2.53227 R4 2.55193 -0.00001 -0.00003 0.00001 -0.00002 2.55191 R5 1.84796 0.00003 -0.00001 0.00004 0.00003 1.84799 R6 2.60759 -0.00002 -0.00004 -0.00000 -0.00004 2.60755 R7 2.55946 -0.00001 0.00001 -0.00002 -0.00002 2.55944 R8 2.49500 0.00001 0.00002 0.00001 0.00003 2.49503 R9 2.55234 0.00000 -0.00004 0.00002 -0.00002 2.55232 R10 2.49666 0.00001 0.00001 0.00001 0.00002 2.49668 R11 2.53699 -0.00001 -0.00002 0.00001 -0.00001 2.53697 R12 2.74780 -0.00001 -0.00001 0.00001 -0.00001 2.74779 R13 2.45645 -0.00000 -0.00000 0.00000 0.00000 2.45646 R14 2.60290 -0.00001 -0.00002 -0.00001 -0.00003 2.60287 R15 2.18767 -0.00001 -0.00001 -0.00000 -0.00001 2.18767 R16 2.04127 0.00001 0.00001 0.00000 0.00001 2.04129 R17 2.04143 0.00000 0.00001 -0.00000 0.00001 2.04144 R18 2.86564 -0.00001 -0.00005 0.00001 -0.00004 2.86561 R19 2.05493 0.00000 -0.00000 0.00000 -0.00000 2.05492 R20 2.06686 0.00001 0.00003 -0.00000 0.00002 2.06688 R21 2.93604 0.00001 0.00014 0.00002 0.00016 2.93620 R22 2.78296 0.00000 0.00000 -0.00001 -0.00000 2.78296 R23 2.80662 0.00000 -0.00001 -0.00002 -0.00002 2.80660 R24 2.78805 0.00000 0.00004 -0.00003 0.00001 2.78805 R25 2.97481 0.00000 -0.00005 0.00001 -0.00004 2.97478 R26 2.54358 0.00000 -0.00001 0.00001 0.00000 2.54358 R27 2.04635 0.00000 0.00001 -0.00000 0.00001 2.04636 R28 2.75276 -0.00001 -0.00005 -0.00002 -0.00007 2.75269 R29 2.53566 -0.00000 0.00001 0.00001 0.00002 2.53567 R30 2.05637 0.00000 0.00000 0.00000 0.00001 2.05637 R31 2.51082 0.00000 0.00001 0.00001 0.00001 2.51083 R32 2.79206 -0.00000 0.00000 -0.00001 -0.00000 2.79206 R33 2.05137 0.00000 0.00002 -0.00000 0.00002 2.05139 R34 2.58511 -0.00000 -0.00001 0.00001 -0.00000 2.58510 R35 2.04092 0.00000 0.00001 -0.00000 0.00001 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64712 -0.00000 -0.00002 0.00001 -0.00001 2.64710 R38 2.64614 -0.00001 -0.00005 0.00002 -0.00003 2.64611 R39 2.61854 -0.00000 0.00003 -0.00002 0.00001 2.61855 R40 2.04985 0.00001 0.00002 -0.00000 0.00001 2.04986 R41 2.64513 -0.00000 -0.00003 0.00001 -0.00001 2.64512 R42 2.04872 0.00000 0.00000 0.00000 0.00001 2.04873 R43 2.64316 -0.00000 -0.00001 0.00000 -0.00001 2.64315 R44 2.71818 0.00001 0.00005 -0.00001 0.00004 2.71822 R45 2.62074 0.00001 0.00004 -0.00001 0.00003 2.62077 R46 2.04898 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04750 0.00000 0.00002 -0.00001 0.00001 2.04752 A1 1.55226 0.00000 -0.00001 -0.00000 -0.00002 1.55225 A2 1.87125 0.00001 0.00007 -0.00001 0.00007 1.87131 A3 1.79412 0.00002 -0.00004 0.00006 0.00002 1.79414 A4 1.79372 0.00001 -0.00004 0.00006 0.00002 1.79374 A5 1.91065 -0.00000 0.00004 -0.00003 0.00000 1.91065 A6 2.09574 0.00001 0.00002 0.00001 0.00004 2.09577 A7 2.27677 -0.00000 -0.00006 0.00002 -0.00004 2.27673 A8 1.95008 0.00000 0.00001 -0.00001 -0.00000 1.95007 A9 2.00053 -0.00002 0.00004 -0.00007 -0.00003 2.00050 A10 2.15810 0.00001 -0.00005 0.00004 -0.00002 2.15808 A11 2.12456 0.00001 0.00001 0.00003 0.00004 2.12461 A12 1.92573 -0.00001 0.00000 -0.00001 -0.00001 1.92572 A13 2.21578 0.00000 -0.00002 -0.00000 -0.00002 2.21575 A14 2.14164 0.00001 0.00002 0.00002 0.00003 2.14167 A15 1.92689 -0.00001 -0.00001 -0.00001 -0.00002 1.92687 A16 1.88679 0.00000 0.00001 0.00000 0.00001 1.88680 A17 1.90264 -0.00000 -0.00005 0.00002 -0.00004 1.90260 A18 1.95958 0.00000 0.00001 0.00002 0.00003 1.95962 A19 1.87440 0.00000 0.00003 -0.00002 0.00000 1.87440 A20 1.91302 -0.00000 0.00001 -0.00001 0.00001 1.91303 A21 1.97799 -0.00000 -0.00004 0.00001 -0.00002 1.97797 A22 2.01191 -0.00000 -0.00004 -0.00000 -0.00004 2.01186 A23 1.99996 0.00000 -0.00000 0.00000 0.00000 1.99996 A24 2.11900 0.00000 0.00009 -0.00003 0.00005 2.11905 A25 2.10526 0.00000 0.00004 0.00001 0.00006 2.10532 A26 2.03709 -0.00000 -0.00009 -0.00001 -0.00010 2.03699 A27 2.14574 -0.00000 -0.00004 -0.00003 -0.00007 2.14567 A28 1.94354 0.00000 0.00002 0.00001 0.00004 1.94358 A29 2.07737 0.00000 0.00008 0.00001 0.00009 2.07746 A30 2.10549 -0.00000 0.00002 0.00002 0.00004 2.10553 A31 2.10128 -0.00001 0.00001 -0.00001 -0.00001 2.10127 A32 2.08424 0.00000 0.00001 0.00001 0.00002 2.08426 A33 2.09758 0.00000 -0.00002 -0.00000 -0.00002 2.09756 A34 2.11210 -0.00001 -0.00006 0.00000 -0.00006 2.11204 A35 2.07473 0.00000 0.00004 -0.00001 0.00002 2.07475 A36 2.07901 0.00001 0.00002 0.00001 0.00003 2.07903 A37 2.00523 -0.00000 0.00001 0.00002 0.00003 2.00525 A38 2.06941 0.00001 0.00005 -0.00000 0.00004 2.06946 A39 2.18541 -0.00000 -0.00007 -0.00000 -0.00007 2.18534 A40 2.17337 0.00000 0.00000 -0.00002 -0.00002 2.17335 A41 2.06390 0.00000 0.00002 -0.00002 0.00000 2.06390 A42 2.13777 0.00000 -0.00003 0.00001 -0.00002 2.13775 A43 2.07006 -0.00000 0.00002 0.00001 0.00003 2.07010 A44 2.18260 -0.00000 0.00003 -0.00003 -0.00000 2.18260 A45 2.03523 -0.00000 -0.00004 0.00001 -0.00003 2.03520 A46 2.13592 -0.00000 -0.00001 0.00000 -0.00000 2.13592 A47 1.93806 0.00000 -0.00005 -0.00000 -0.00006 1.93800 A48 1.94494 0.00000 0.00001 0.00001 0.00002 1.94496 A49 1.99344 0.00000 0.00000 0.00002 0.00002 1.99346 A50 2.19264 0.00000 0.00002 -0.00002 0.00001 2.19264 A51 2.09705 -0.00000 -0.00003 0.00000 -0.00003 2.09702 A52 1.93299 -0.00000 0.00001 -0.00001 0.00001 1.93300 A53 2.10201 -0.00000 -0.00004 -0.00000 -0.00004 2.10197 A54 2.24818 0.00001 0.00003 0.00001 0.00003 2.24821 A55 1.99591 -0.00000 -0.00001 0.00001 -0.00001 1.99590 A56 2.07779 -0.00000 -0.00000 -0.00000 -0.00001 2.07779 A57 2.20946 0.00000 0.00002 -0.00001 0.00001 2.20947 A58 2.11778 0.00000 0.00001 -0.00001 0.00000 2.11778 A59 2.08671 -0.00000 -0.00001 0.00000 -0.00001 2.08670 A60 2.07870 0.00000 -0.00000 0.00000 0.00000 2.07871 A61 2.10698 0.00000 0.00000 -0.00000 -0.00000 2.10698 A62 2.09930 -0.00000 -0.00000 -0.00000 -0.00001 2.09930 A63 2.07686 0.00000 0.00000 0.00000 0.00001 2.07687 A64 2.08816 0.00000 0.00001 0.00000 0.00001 2.08816 A65 2.10397 0.00000 0.00000 0.00000 0.00000 2.10397 A66 2.09105 -0.00000 -0.00001 -0.00000 -0.00001 2.09104 A67 2.09769 -0.00000 -0.00001 -0.00000 -0.00001 2.09768 A68 2.09156 0.00000 0.00001 -0.00000 0.00001 2.09157 A69 2.09393 0.00000 -0.00000 0.00000 -0.00000 2.09393 A70 2.08933 0.00000 -0.00000 0.00000 0.00000 2.08934 A71 2.09044 -0.00000 -0.00000 -0.00000 -0.00000 2.09044 A72 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A73 2.10548 -0.00000 0.00001 -0.00001 -0.00000 2.10548 A74 2.07581 -0.00000 -0.00001 0.00001 -0.00000 2.07581 A75 2.10189 0.00000 -0.00000 0.00000 0.00000 2.10189 A76 3.14102 -0.00000 -0.00008 0.00004 -0.00004 3.14097 A77 3.14179 -0.00001 -0.00025 0.00017 -0.00008 3.14171 D1 0.01085 0.00000 0.00010 -0.00013 -0.00002 0.01083 D2 3.14035 0.00000 0.00010 -0.00007 0.00003 3.14039 D3 -0.01219 0.00000 -0.00012 0.00015 0.00003 -0.01216 D4 3.12477 -0.00000 -0.00005 0.00003 -0.00002 3.12475 D5 -0.87678 0.00000 0.00006 0.00005 0.00011 -0.87667 D6 1.67541 0.00000 0.00010 0.00000 0.00011 1.67552 D7 2.89583 -0.00000 0.00003 0.00001 0.00004 2.89586 D8 -0.00766 0.00000 -0.00014 0.00020 0.00006 -0.00761 D9 3.13395 0.00000 0.00003 -0.00003 -0.00000 3.13395 D10 0.00696 -0.00000 0.00008 -0.00008 0.00000 0.00696 D11 -3.12490 0.00000 0.00012 -0.00009 0.00002 -3.12488 D12 -0.00041 0.00000 -0.00009 0.00017 0.00009 -0.00033 D13 3.13417 -0.00000 -0.00020 0.00008 -0.00011 3.13406 D14 0.00511 -0.00000 0.00014 -0.00023 -0.00009 0.00502 D15 -3.13650 -0.00000 -0.00002 -0.00001 -0.00003 -3.13654 D16 -0.00438 -0.00000 0.00000 -0.00006 -0.00006 -0.00443 D17 3.12797 -0.00000 -0.00003 -0.00004 -0.00008 3.12789 D18 -3.13800 0.00000 0.00013 0.00004 0.00017 -3.13783 D19 -0.00565 0.00000 0.00009 0.00006 0.00015 -0.00550 D20 -0.85795 0.00000 -0.00017 0.00003 -0.00013 -0.85809 D21 -3.00767 0.00000 -0.00018 0.00001 -0.00017 -3.00784 D22 1.19709 -0.00000 -0.00017 0.00001 -0.00016 1.19693 D23 2.27496 -0.00000 -0.00030 -0.00008 -0.00038 2.27458 D24 0.12524 -0.00000 -0.00032 -0.00010 -0.00042 0.12482 D25 -1.95318 -0.00000 -0.00031 -0.00010 -0.00041 -1.95359 D26 -0.00627 -0.00000 -0.00005 0.00007 0.00001 -0.00625 D27 -3.13649 -0.00000 -0.00006 0.00002 -0.00004 -3.13654 D28 -0.00354 0.00000 -0.00004 0.00005 0.00001 -0.00353 D29 -3.13756 0.00000 0.00002 0.00000 0.00002 -3.13754 D30 1.19168 -0.00000 0.00011 -0.00012 -0.00001 1.19167 D31 -1.32014 -0.00000 0.00011 -0.00008 0.00003 -1.32011 D32 -2.62299 -0.00000 0.00011 -0.00007 0.00004 -2.62295 D33 -2.98474 -0.00000 0.00012 -0.00011 0.00001 -2.98472 D34 0.78663 -0.00000 0.00012 -0.00007 0.00005 0.78668 D35 -0.51623 -0.00000 0.00013 -0.00006 0.00006 -0.51616 D36 -0.88066 -0.00000 0.00016 -0.00012 0.00004 -0.88061 D37 2.89071 0.00000 0.00016 -0.00008 0.00008 2.89079 D38 1.58786 0.00000 0.00017 -0.00007 0.00010 1.58795 D39 -0.04490 -0.00000 -0.00015 -0.00001 -0.00015 -0.04505 D40 -2.56314 0.00000 0.00004 0.00004 0.00007 -2.56307 D41 2.45563 -0.00000 -0.00015 -0.00004 -0.00018 2.45544 D42 -0.06262 -0.00000 0.00004 0.00000 0.00004 -0.06258 D43 0.07317 0.00000 0.00008 0.00002 0.00011 0.07328 D44 2.66155 0.00000 0.00008 0.00001 0.00009 2.66165 D45 -2.38749 0.00000 0.00009 -0.00003 0.00006 -2.38743 D46 0.20089 0.00000 0.00009 -0.00004 0.00005 0.20094 D47 -2.88998 0.00000 0.00034 0.00007 0.00041 -2.88957 D48 0.26622 0.00000 0.00027 0.00010 0.00037 0.26659 D49 -0.30230 -0.00000 0.00016 0.00002 0.00018 -0.30212 D50 2.85390 -0.00000 0.00009 0.00005 0.00013 2.85403 D51 2.27078 0.00000 0.00037 0.00008 0.00045 2.27124 D52 -0.85620 0.00000 0.00029 0.00011 0.00041 -0.85579 D53 0.10155 -0.00000 -0.00049 -0.00007 -0.00056 0.10099 D54 3.08521 -0.00000 -0.00042 -0.00004 -0.00046 3.08475 D55 -2.44580 0.00000 -0.00028 -0.00002 -0.00030 -2.44610 D56 0.53786 0.00000 -0.00021 0.00001 -0.00021 0.53766 D57 1.27472 -0.00000 -0.00051 -0.00008 -0.00060 1.27412 D58 -2.02480 -0.00000 -0.00045 -0.00006 -0.00050 -2.02530 D59 -0.19212 -0.00000 -0.00023 0.00001 -0.00022 -0.19234 D60 -2.54906 -0.00000 -0.00017 -0.00001 -0.00018 -2.54924 D61 2.32737 0.00000 0.00000 0.00008 0.00008 2.32745 D62 -0.02957 0.00000 0.00006 0.00006 0.00012 -0.02944 D63 3.13792 -0.00000 -0.00003 0.00000 -0.00003 3.13789 D64 -0.20500 0.00000 -0.00007 -0.00000 -0.00008 -0.20508 D65 -0.01840 -0.00000 0.00005 -0.00002 0.00002 -0.01837 D66 2.92187 -0.00000 0.00000 -0.00003 -0.00003 2.92184 D67 -2.82259 -0.00000 -0.00004 -0.00004 -0.00008 -2.82267 D68 0.53636 -0.00000 0.00004 -0.00008 -0.00004 0.53632 D69 0.51598 -0.00000 0.00001 -0.00003 -0.00002 0.51596 D70 -2.40826 0.00000 0.00009 -0.00007 0.00002 -2.40824 D71 -0.28221 0.00000 -0.00006 0.00006 -0.00000 -0.28221 D72 2.62544 0.00000 -0.00013 0.00010 -0.00002 2.62542 D73 2.72175 -0.00000 0.00025 -0.00002 0.00023 2.72198 D74 -0.25486 -0.00000 0.00017 -0.00004 0.00013 -0.25473 D75 -0.14269 -0.00000 0.00012 -0.00007 0.00006 -0.14263 D76 2.98615 -0.00000 0.00013 -0.00001 0.00012 2.98627 D77 1.17365 0.00000 0.00022 -0.00007 0.00015 1.17380 D78 -1.98069 0.00000 0.00022 -0.00001 0.00021 -1.98048 D79 -2.75527 -0.00000 0.00014 -0.00005 0.00008 -2.75519 D80 0.37357 0.00000 0.00014 0.00000 0.00014 0.37371 D81 0.01165 -0.00000 0.00012 -0.00015 -0.00003 0.01162 D82 -3.13819 -0.00000 0.00006 -0.00009 -0.00004 -3.13823 D83 -3.12482 -0.00000 0.00005 -0.00002 0.00003 -3.12479 D84 0.00853 0.00000 -0.00001 0.00004 0.00002 0.00855 D85 -3.00834 0.00000 0.00021 0.00011 0.00032 -3.00802 D86 0.13395 0.00000 0.00022 0.00010 0.00032 0.13427 D87 0.14184 0.00000 0.00027 0.00005 0.00033 0.14217 D88 -2.99905 0.00000 0.00028 0.00004 0.00032 -2.99872 D89 -3.13346 0.00000 0.00002 -0.00001 0.00001 -3.13345 D90 0.01825 0.00000 0.00005 -0.00000 0.00004 0.01829 D91 0.00744 0.00000 0.00001 0.00001 0.00001 0.00745 D92 -3.12404 0.00000 0.00004 0.00001 0.00004 -3.12400 D93 3.13495 -0.00000 -0.00001 0.00001 -0.00001 3.13494 D94 -0.00540 -0.00000 -0.00002 0.00001 -0.00001 -0.00541 D95 -0.00596 -0.00000 -0.00000 -0.00001 -0.00001 -0.00597 D96 3.13688 -0.00000 -0.00001 -0.00001 -0.00001 3.13686 D97 -0.00382 -0.00000 -0.00001 -0.00000 -0.00001 -0.00383 D98 -3.14052 0.00000 0.00001 -0.00000 0.00001 -3.14051 D99 3.12779 -0.00000 -0.00004 -0.00000 -0.00004 3.12775 D100 -0.00892 -0.00000 -0.00002 -0.00000 -0.00002 -0.00894 D101 -0.00136 0.00000 0.00001 -0.00000 0.00000 -0.00136 D102 -3.14008 0.00000 0.00001 -0.00000 0.00000 -3.14008 D103 3.13539 -0.00000 -0.00001 -0.00001 -0.00002 3.13537 D104 -0.00334 0.00000 -0.00001 -0.00000 -0.00001 -0.00335 D105 0.00281 -0.00000 -0.00000 0.00001 0.00000 0.00281 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 0.00000 -0.00000 0.00000 -0.00132 D109 0.00089 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14123 0.00000 0.00000 0.00000 0.00001 3.14123 D111 -3.13944 -0.00000 -0.00000 0.00000 0.00000 -3.13944 D112 0.00090 0.00000 -0.00000 0.00001 0.00000 0.00090 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001459 0.000006 NO RMS Displacement 0.000331 0.000004 NO Predicted change in Energy=-1.507982D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.583683 5.330754 7.264423 2 9 0 -1.126126 7.964697 3.821156 3 9 0 3.876932 9.621296 3.831992 4 8 0 3.100311 5.639735 4.899402 5 1 0 3.274839 5.388953 3.970442 6 7 0 5.296610 7.400912 0.961065 7 7 0 4.415408 6.000261 2.488324 8 7 0 4.967561 7.072237 3.096763 9 7 0 2.037393 7.548995 8.475006 10 7 0 -0.335403 9.377847 15.478418 11 6 0 4.634945 6.245390 1.208775 12 6 0 5.483845 7.895781 2.170721 13 6 0 4.926212 7.189455 4.545511 14 6 0 3.519250 6.945134 5.055687 15 6 0 2.407158 8.020525 4.910826 16 6 0 1.047556 7.532561 4.565634 17 6 0 0.103252 8.392091 4.139932 18 6 0 0.339694 9.823967 4.265203 19 6 0 1.628768 10.191165 4.202479 20 6 0 2.656094 9.361091 4.347227 21 6 0 3.043812 7.598033 6.287135 22 6 0 2.261040 6.935717 7.350901 23 6 0 0.957451 5.544372 8.846396 24 6 0 1.299040 6.773173 9.341098 25 6 0 0.947392 7.316154 10.666696 26 6 0 0.338062 6.517448 11.642908 27 6 0 0.004447 7.043379 12.880730 28 6 0 0.283474 8.386212 13.160379 29 6 0 0.897207 9.192583 12.196305 30 6 0 1.225445 8.656832 10.959946 31 6 0 -0.059339 8.936020 14.444610 32 1 0 4.305557 5.566707 0.435644 33 1 0 5.967979 8.827893 2.423294 34 1 0 0.817278 6.479825 4.672221 35 1 0 -0.478066 10.459162 4.599780 36 1 0 3.666610 8.391478 6.688361 37 1 0 0.376490 4.763681 9.314838 38 1 0 0.128892 5.472195 11.442011 39 1 0 -0.466166 6.422418 13.634581 40 1 0 1.111588 10.231516 12.420618 41 1 0 1.700837 9.271000 10.204450 42 1 0 5.297231 8.175315 4.815518 43 1 0 5.570757 6.422043 4.983594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112417 0.000000 3 F 5.953933 5.270201 0.000000 4 O 2.826473 4.942756 4.194679 0.000000 5 H 3.703202 5.101494 4.277197 0.977916 0.000000 6 N 7.602875 7.053334 3.897155 4.841072 4.146310 7 N 5.592676 6.028603 3.899654 2.769974 1.967554 8 N 5.643827 6.201150 2.868404 2.964489 2.542060 9 N 2.567481 5.642603 5.407024 4.190467 5.146665 10 N 9.355831 11.769197 12.387182 11.734274 12.703490 11 C 6.842340 6.555188 4.341957 4.042604 3.195336 12 C 6.909155 6.813252 2.884336 4.268100 3.795114 13 C 4.692521 6.144630 2.742981 2.420906 2.509890 14 C 3.351291 4.913562 2.964323 1.379856 1.912902 15 C 3.667751 3.697917 2.426229 2.479668 2.926152 16 C 3.524038 2.337923 3.592550 2.812116 3.148031 17 C 4.617998 1.340020 3.980758 4.139399 4.371102 18 C 5.543626 2.408877 3.569426 5.052823 5.326473 19 C 5.744661 3.562584 2.348670 4.833907 5.081794 20 C 5.089569 4.065938 1.350413 3.788234 4.037659 21 C 2.868383 4.858382 3.288679 2.400817 3.209435 22 C 1.744190 4.999079 4.712340 2.897204 3.853280 23 C 1.714771 5.954184 7.091468 4.492183 5.400868 24 C 2.544440 6.145805 6.716217 4.925233 5.887597 25 C 3.990256 7.182027 7.785182 6.380213 7.346492 26 C 4.704354 8.088151 9.119643 7.339978 8.292461 27 C 6.080294 9.176213 10.174549 8.675032 9.634616 28 C 6.766732 9.454402 10.072594 9.149942 10.118634 29 C 6.301463 8.703143 8.889560 8.409589 9.369395 30 C 4.984778 7.547930 7.666048 7.024826 7.983246 31 C 8.200765 10.720973 11.339818 10.581109 11.550178 32 H 7.355031 6.834854 5.306467 4.624185 3.686295 33 H 7.408681 7.281857 2.643180 4.951665 4.633894 34 H 2.937218 2.589590 4.465009 2.443278 2.778868 35 H 6.136098 2.692321 4.500836 6.010112 6.339352 36 H 3.746794 5.601189 3.116974 3.330640 4.068873 37 H 2.446035 6.533368 8.118566 5.261439 6.111789 38 H 4.425909 8.115730 9.443263 7.187707 8.107297 39 H 6.780304 9.955776 11.188657 9.467613 10.414353 40 H 7.129284 9.170418 9.043450 9.033723 9.976751 41 H 4.917624 7.102435 6.742871 6.579373 7.510701 42 H 5.280066 6.503278 2.252872 3.355989 3.545143 43 H 4.721212 6.969884 3.798744 2.592719 2.713852 6 7 8 9 10 6 N 0.000000 7 N 2.251857 0.000000 8 N 2.185751 1.350631 0.000000 9 N 8.191687 6.625247 6.143182 0.000000 10 N 15.696541 14.238007 13.665382 7.617260 0.000000 11 C 1.354397 1.321185 2.087775 7.825904 15.431765 12 C 1.320311 2.198960 1.342508 7.193212 14.599828 13 C 3.609731 2.430458 1.454070 4.890345 12.328914 14 C 4.486945 2.878757 2.439497 3.775220 11.375841 15 C 4.932897 3.739392 3.278070 3.614201 11.001726 16 C 5.573573 4.243299 4.211404 4.032770 11.153767 17 C 6.169166 5.200322 5.147011 4.821263 11.389706 18 C 6.431139 5.864254 5.509485 5.077413 11.242375 19 C 5.634301 5.316706 4.700836 5.040092 11.474592 20 C 4.720246 4.224439 3.485024 4.550280 11.526178 21 C 5.786275 4.343399 3.762412 2.408748 9.953217 22 C 7.089506 5.400096 5.043965 1.299900 8.874799 23 C 9.189858 7.251923 7.174513 2.307102 7.768573 24 C 9.305889 7.567672 7.248393 1.377381 6.864578 25 C 10.635890 8.980228 8.574681 2.458826 5.389695 26 C 11.809720 10.034872 9.735330 3.739976 4.831830 27 C 13.046579 11.337847 10.970841 4.878414 3.509021 28 C 13.225944 11.690098 11.177816 5.072463 2.596085 29 C 12.198175 10.808033 10.191434 4.224864 3.510829 30 C 10.868732 9.434066 8.851215 2.839275 4.834533 31 C 14.589336 13.099420 12.550579 6.477368 1.157663 32 H 2.150013 2.100840 3.128325 8.585183 16.197171 33 H 2.150611 3.226486 2.129958 7.328595 14.507630 34 H 5.889440 4.236264 4.478602 4.134365 11.247271 35 H 7.479307 6.948823 6.586743 5.460218 10.933177 36 H 6.036559 4.890699 4.041343 2.560513 9.708457 37 H 10.047293 8.027657 8.066711 3.349909 7.732208 38 H 11.843795 9.940905 9.778344 4.093726 5.635802 39 H 13.956541 12.175673 11.874058 5.844501 3.485885 40 H 12.523901 11.290227 10.572788 4.860132 3.488936 41 H 10.092918 8.809384 8.125593 2.463645 5.654417 42 H 3.931477 3.305194 2.068716 4.940716 12.118997 43 H 4.148986 2.781925 2.084881 5.093588 12.400034 11 12 13 14 15 11 C 0.000000 12 C 2.090397 0.000000 13 C 3.479928 2.539582 0.000000 14 C 4.066098 3.617512 1.516415 0.000000 15 C 4.671115 4.121861 2.677642 1.553770 0.000000 16 C 5.078845 5.054522 3.893854 2.587372 1.485188 17 C 5.808291 5.751078 4.987160 3.821169 2.457707 18 C 6.371589 5.879374 5.296732 4.361436 2.818446 19 C 5.793833 4.925286 4.472255 3.852091 2.412327 20 C 4.844927 3.857523 3.147817 2.661541 1.475375 21 C 5.491000 4.794505 2.596848 1.472678 1.574184 22 C 6.621003 6.175957 3.877852 2.617476 2.674345 23 C 8.505800 8.401310 6.079060 4.784811 4.870492 24 C 8.805764 8.377777 6.027215 4.829456 4.734039 25 C 10.207686 9.648677 7.301779 6.183488 5.979724 26 C 11.287531 10.867438 8.477957 7.327643 7.201481 27 C 12.582242 12.060459 9.680960 8.578740 8.381360 28 C 12.898032 12.167865 9.859167 8.844940 8.526364 29 C 11.974241 11.100959 8.875813 7.931870 7.532057 30 C 10.607783 9.796103 7.549426 6.561380 6.196223 31 C 14.299059 13.507677 11.220444 10.243134 9.890135 32 H 1.080203 3.134236 4.462009 4.884991 5.445401 33 H 3.149818 1.080283 2.876379 4.058392 4.418043 34 H 5.159942 5.480810 4.171687 2.768432 2.226748 35 H 7.442961 6.929331 6.316656 5.341796 3.790543 36 H 5.963994 4.894602 2.761026 2.186150 2.209855 37 H 9.275675 9.323815 7.023591 5.725036 5.841743 38 H 11.208098 10.977527 8.574670 7.378970 7.371625 39 H 13.433291 12.999750 10.596097 9.473868 9.322759 40 H 12.410022 11.385635 9.264060 8.416611 7.934983 41 H 9.934056 8.985721 6.838089 5.935153 5.484982 42 H 4.143891 2.666068 1.087418 2.175372 2.895784 43 H 3.893097 3.176746 1.093745 2.118372 3.545250 16 17 18 19 20 16 C 0.000000 17 C 1.346003 0.000000 18 C 2.416996 1.456663 0.000000 19 C 2.745517 2.359614 1.341820 0.000000 20 C 2.445122 2.738419 2.363619 1.328674 0.000000 21 C 2.636833 3.726648 4.044162 3.615588 2.649895 22 C 3.096203 4.133690 4.642746 4.572775 3.880794 23 C 4.720798 5.566863 6.299515 6.603735 6.139646 24 C 4.842000 5.577000 5.999367 6.180356 5.785989 25 C 6.105721 6.668498 6.901996 7.107466 6.858362 26 C 7.184821 7.737188 8.084777 8.397744 8.166183 27 C 8.394533 8.844791 9.059325 9.373314 9.231668 28 C 8.670765 9.022249 9.010797 9.236430 9.178854 29 C 7.810597 8.134882 7.975704 8.089105 8.045503 30 C 6.494832 6.916791 6.853199 6.941196 6.802264 31 C 10.039376 10.320304 10.225850 10.455924 10.464770 32 H 5.615689 6.274066 6.965475 6.537572 5.693729 33 H 5.520694 6.126320 6.005196 4.883929 3.867091 34 H 1.082885 2.109484 3.402504 3.827952 3.433447 35 H 3.300559 2.195945 1.088185 2.160653 3.330541 36 H 3.478959 4.380869 4.357992 3.683922 2.728040 37 H 5.538227 6.326110 7.148892 7.560555 7.142124 38 H 7.236961 7.864274 8.395769 8.770925 8.476215 39 H 9.261186 9.713506 10.000259 10.370957 10.229333 40 H 8.305976 8.542247 8.201995 8.234496 8.265760 41 H 5.936766 6.332704 6.118263 6.072525 5.935293 42 H 4.305266 5.242216 5.253387 4.230495 2.932740 43 H 4.676247 5.872518 6.281178 5.509601 4.187866 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888476 2.423158 0.000000 24 C 3.612660 2.216473 1.367978 0.000000 25 C 4.863640 3.586768 2.540237 1.475024 0.000000 26 C 6.096971 4.721666 3.025062 2.507430 1.400787 27 C 7.281543 5.973510 4.408070 3.778621 2.421878 28 C 7.448636 6.305929 5.209678 4.268509 2.793611 29 C 6.486047 5.516469 4.953278 3.763937 2.421407 30 C 5.124712 4.130363 3.771779 2.484805 1.400260 31 C 8.829731 7.726971 6.623981 5.706920 4.232033 32 H 6.321252 7.339959 9.052682 9.476381 10.909274 33 H 4.999257 6.450041 8.783117 8.595165 9.769612 34 H 2.969139 3.076948 4.280007 4.702824 6.053933 35 H 4.841162 5.242712 6.652039 6.262964 6.979821 36 H 1.085549 2.129278 4.483600 3.906573 4.937370 37 H 4.931039 3.482287 1.080015 2.211300 2.944243 38 H 6.291954 4.839952 2.725607 2.734159 2.161304 39 H 8.227209 6.869190 5.071919 4.655424 3.406647 40 H 6.948981 6.155125 5.896451 4.634514 3.406250 41 H 4.466292 3.729627 4.035429 2.673192 2.145408 42 H 2.752600 4.145265 6.481013 6.199387 7.341358 43 H 3.076950 4.101490 6.080636 6.112176 7.380554 26 27 28 29 30 26 C 0.000000 27 C 1.385678 0.000000 28 C 2.407899 1.399736 0.000000 29 C 2.788412 2.425807 1.398692 0.000000 30 C 2.414716 2.789889 2.408828 1.386851 0.000000 31 C 3.722492 2.455988 1.438423 2.456762 3.724446 32 H 11.926764 13.249915 13.639854 12.770159 11.392843 33 H 11.046963 12.169887 12.157041 11.016237 9.767052 34 H 6.987241 8.267883 8.715966 7.998580 6.666441 35 H 8.112264 8.970759 8.840866 7.823221 6.826569 36 H 6.256098 7.319443 7.302920 6.216817 4.927081 37 H 2.914976 4.248649 5.283897 5.309348 4.310885 38 H 1.084741 2.134014 3.386469 3.873055 3.402459 39 H 2.150017 1.084140 2.154835 3.406058 3.873993 40 H 3.872658 3.406124 2.153640 1.084277 2.150850 41 H 3.392398 3.873307 3.395479 2.149292 1.083500 42 H 8.599717 9.713006 9.737501 8.652807 7.386832 43 H 8.469749 9.681664 9.933434 9.030014 7.719636 31 32 33 34 35 31 C 0.000000 32 H 15.055089 0.000000 33 H 13.448133 4.165300 0.000000 34 H 10.114392 5.563314 6.091044 0.000000 35 H 9.970755 8.009944 6.996401 4.185485 0.000000 36 H 8.621984 6.890867 4.865958 3.979690 5.080928 37 H 6.626682 9.742818 9.760939 4.969239 7.443154 38 H 4.587931 11.772577 11.255794 6.878899 8.488484 39 H 2.672049 14.061063 13.148288 9.053972 9.895608 40 H 2.673186 13.251470 11.202731 8.613911 7.984005 41 H 4.603193 10.767354 8.885451 6.259144 6.129573 42 H 11.044950 5.193414 2.568754 4.792202 6.214222 43 H 11.292868 4.797518 3.535681 4.764017 7.282438 36 37 38 39 40 36 H 0.000000 37 H 5.557354 0.000000 38 H 6.605668 2.255696 0.000000 39 H 8.319074 4.703366 2.462596 0.000000 40 H 6.540080 6.331150 4.957267 4.297934 0.000000 41 H 4.123191 4.781342 4.293423 4.957430 2.486203 42 H 2.492628 7.489781 8.827740 10.680133 8.921049 43 H 3.226559 6.963493 8.498661 10.549123 9.471304 41 42 43 41 H 0.000000 42 H 6.570781 0.000000 43 H 7.095786 1.782423 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): 0.3256064 0.0636713 0.0617281 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 2864.6466320386 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92193.chk" B after Tr= -0.000042 0.000158 -0.000106 Rot= 1.000000 -0.000004 0.000005 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2282. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1958 69. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2282. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2418 1995. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430634 A.U. after 6 cycles NFock= 6 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 0.000006093 0.000009744 0.000002536 2 9 -0.000001135 -0.000001189 -0.000001089 3 9 0.000003178 0.000000258 -0.000001908 4 8 -0.000007154 0.000011111 0.000011974 5 1 0.000007351 -0.000001016 -0.000012961 6 7 -0.000003608 -0.000007236 0.000015157 7 7 0.000004774 -0.000004681 0.000000746 8 7 0.000002412 0.000002051 0.000000301 9 7 0.000002266 -0.000001353 -0.000000219 10 7 0.000000605 -0.000001357 -0.000001676 11 6 -0.000005632 0.000004731 -0.000012768 12 6 0.000001747 0.000016708 -0.000002385 13 6 -0.000002886 0.000006433 -0.000001771 14 6 0.000005945 -0.000011266 -0.000000185 15 6 -0.000007977 0.000008169 0.000000528 16 6 0.000007793 -0.000006989 0.000000859 17 6 -0.000001454 0.000004809 0.000003054 18 6 -0.000003458 -0.000005044 0.000000044 19 6 -0.000003458 -0.000003107 0.000004626 20 6 -0.000002660 -0.000002312 -0.000001441 21 6 -0.000001014 0.000002030 -0.000002852 22 6 0.000002058 -0.000002925 -0.000006957 23 6 -0.000005871 -0.000004356 0.000006635 24 6 0.000001836 -0.000002395 -0.000001264 25 6 -0.000000143 -0.000005128 0.000000640 26 6 -0.000000808 -0.000000827 0.000007941 27 6 0.000002364 -0.000007866 -0.000007131 28 6 0.000000423 0.000005493 0.000003438 29 6 0.000000517 -0.000005262 -0.000004734 30 6 0.000000056 0.000007423 0.000002899 31 6 -0.000000614 -0.000005632 -0.000000224 32 1 0.000000591 0.000000801 0.000000561 33 1 0.000000157 0.000002226 -0.000001861 34 1 -0.000000648 -0.000000240 0.000000843 35 1 -0.000003363 -0.000000485 -0.000002126 36 1 -0.000001156 0.000000911 -0.000000462 37 1 0.000001645 -0.000002038 0.000000318 38 1 0.000002103 -0.000002116 -0.000000538 39 1 0.000001211 -0.000002593 0.000000867 40 1 -0.000000942 0.000000309 0.000000109 41 1 -0.000001229 -0.000000580 0.000001352 42 1 0.000001296 0.000002055 -0.000001518 43 1 -0.000001211 0.000002732 0.000000640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016708 RMS 0.000004665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013694 RMS 0.000002521 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= -1.75D-08 DEPred=-1.51D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.91D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00206 0.00532 0.01059 0.01064 0.01154 Eigenvalues --- 0.01451 0.01485 0.01543 0.01726 0.01787 Eigenvalues --- 0.01842 0.01860 0.01924 0.02047 0.02092 Eigenvalues --- 0.02094 0.02146 0.02152 0.02182 0.02182 Eigenvalues --- 0.02206 0.02213 0.02213 0.02307 0.02346 Eigenvalues --- 0.02379 0.02451 0.02482 0.02531 0.02562 Eigenvalues --- 0.02585 0.02674 0.02946 0.03288 0.03649 Eigenvalues --- 0.04652 0.05482 0.05827 0.05924 0.07141 Eigenvalues --- 0.08295 0.09071 0.09211 0.11259 0.12834 Eigenvalues --- 0.13227 0.15518 0.15809 0.15928 0.15989 Eigenvalues --- 0.15999 0.16001 0.16008 0.16027 0.16095 Eigenvalues --- 0.16437 0.17643 0.17879 0.20355 0.21139 Eigenvalues --- 0.21988 0.22140 0.22928 0.23059 0.23388 Eigenvalues --- 0.23726 0.23960 0.24239 0.24617 0.24692 Eigenvalues --- 0.25000 0.25120 0.25984 0.26177 0.27288 Eigenvalues --- 0.29543 0.29810 0.30534 0.31951 0.33122 Eigenvalues --- 0.33337 0.33803 0.34274 0.34472 0.34864 Eigenvalues --- 0.34981 0.35114 0.35201 0.35316 0.35367 Eigenvalues --- 0.35420 0.35442 0.35629 0.35680 0.35848 Eigenvalues --- 0.35958 0.35986 0.37263 0.40306 0.41921 Eigenvalues --- 0.42469 0.42764 0.44705 0.45735 0.46456 Eigenvalues --- 0.46518 0.47491 0.47901 0.48839 0.49501 Eigenvalues --- 0.50147 0.51695 0.52032 0.53752 0.54188 Eigenvalues --- 0.55239 0.56544 0.57943 0.59986 0.61045 Eigenvalues --- 0.64303 0.66422 1.29609 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-4.29489001D-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: 1.31842 -0.31842 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017974 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 3.29604 -0.00001 -0.00001 -0.00001 -0.00002 3.29602 R2 3.24045 0.00000 0.00000 0.00000 0.00001 3.24046 R3 2.53227 0.00000 0.00002 -0.00000 0.00001 2.53228 R4 2.55191 0.00000 -0.00001 0.00001 -0.00000 2.55191 R5 1.84799 0.00001 0.00001 0.00002 0.00003 1.84802 R6 2.60755 -0.00001 -0.00001 -0.00001 -0.00002 2.60753 R7 2.55944 -0.00000 -0.00001 -0.00001 -0.00001 2.55943 R8 2.49503 -0.00000 0.00001 -0.00001 0.00000 2.49503 R9 2.55232 0.00001 -0.00001 0.00001 0.00000 2.55232 R10 2.49668 0.00000 0.00001 0.00000 0.00001 2.49668 R11 2.53697 0.00000 -0.00000 0.00001 0.00000 2.53697 R12 2.74779 -0.00000 -0.00000 -0.00000 -0.00001 2.74779 R13 2.45646 0.00000 0.00000 0.00000 0.00000 2.45646 R14 2.60287 0.00001 -0.00001 0.00001 -0.00000 2.60287 R15 2.18767 -0.00000 -0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 -0.00000 0.00000 -0.00000 0.00000 2.04129 R17 2.04144 -0.00000 0.00000 -0.00000 0.00000 2.04144 R18 2.86561 -0.00000 -0.00001 -0.00000 -0.00001 2.86560 R19 2.05492 0.00000 -0.00000 0.00000 -0.00000 2.05492 R20 2.06688 -0.00000 0.00001 -0.00000 0.00001 2.06688 R21 2.93620 0.00000 0.00005 -0.00001 0.00005 2.93624 R22 2.78296 -0.00000 -0.00000 0.00000 0.00000 2.78296 R23 2.80660 -0.00000 -0.00001 0.00000 -0.00000 2.80659 R24 2.78805 -0.00000 0.00000 0.00000 0.00000 2.78806 R25 2.97478 0.00000 -0.00001 -0.00001 -0.00002 2.97475 R26 2.54358 0.00000 0.00000 0.00000 0.00000 2.54358 R27 2.04636 -0.00000 0.00000 -0.00000 0.00000 2.04636 R28 2.75269 -0.00000 -0.00002 0.00000 -0.00002 2.75268 R29 2.53567 -0.00000 0.00001 -0.00001 -0.00000 2.53567 R30 2.05637 0.00000 0.00000 -0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00001 -0.00001 2.51082 R32 2.79206 0.00000 -0.00000 0.00000 0.00000 2.79206 R33 2.05139 -0.00000 0.00001 -0.00000 0.00000 2.05139 R34 2.58510 -0.00000 -0.00000 -0.00000 -0.00000 2.58510 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04094 R36 2.78739 -0.00000 0.00000 -0.00000 0.00000 2.78739 R37 2.64710 0.00000 -0.00000 0.00000 -0.00000 2.64710 R38 2.64611 0.00000 -0.00001 0.00001 -0.00000 2.64610 R39 2.61855 -0.00001 0.00000 -0.00001 -0.00000 2.61855 R40 2.04986 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64512 0.00000 -0.00000 0.00001 0.00000 2.64512 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 -0.00000 0.00000 -0.00000 2.64314 R44 2.71822 -0.00000 0.00001 -0.00001 0.00001 2.71823 R45 2.62077 -0.00001 0.00001 -0.00001 0.00000 2.62077 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 0.00000 2.04752 A1 1.55225 0.00001 -0.00000 0.00002 0.00001 1.55226 A2 1.87131 -0.00001 0.00002 -0.00002 -0.00000 1.87131 A3 1.79414 0.00001 0.00000 0.00002 0.00003 1.79417 A4 1.79374 0.00000 0.00001 -0.00001 0.00000 1.79374 A5 1.91065 0.00000 0.00000 0.00001 0.00001 1.91067 A6 2.09577 -0.00000 0.00001 -0.00002 -0.00001 2.09577 A7 2.27673 0.00000 -0.00001 0.00001 -0.00001 2.27672 A8 1.95007 0.00000 -0.00000 0.00001 0.00001 1.95008 A9 2.00050 -0.00001 -0.00001 -0.00001 -0.00002 2.00048 A10 2.15808 0.00000 -0.00001 0.00001 0.00001 2.15809 A11 2.12461 0.00000 0.00001 -0.00000 0.00001 2.12462 A12 1.92572 -0.00001 -0.00000 -0.00002 -0.00003 1.92569 A13 2.21575 0.00000 -0.00001 0.00000 -0.00000 2.21575 A14 2.14167 0.00001 0.00001 0.00002 0.00003 2.14170 A15 1.92687 -0.00001 -0.00001 -0.00001 -0.00001 1.92686 A16 1.88680 0.00000 0.00000 -0.00000 0.00000 1.88681 A17 1.90260 0.00000 -0.00001 -0.00000 -0.00001 1.90259 A18 1.95962 0.00000 0.00001 0.00001 0.00002 1.95964 A19 1.87440 0.00000 0.00000 -0.00000 -0.00000 1.87440 A20 1.91303 -0.00000 0.00000 0.00000 0.00000 1.91303 A21 1.97797 0.00000 -0.00001 0.00001 0.00000 1.97797 A22 2.01186 -0.00000 -0.00001 -0.00001 -0.00003 2.01184 A23 1.99996 -0.00000 0.00000 0.00001 0.00001 1.99997 A24 2.11905 -0.00000 0.00002 -0.00001 0.00001 2.11906 A25 2.10532 0.00000 0.00002 -0.00001 0.00001 2.10534 A26 2.03699 -0.00000 -0.00003 0.00001 -0.00003 2.03696 A27 2.14567 -0.00000 -0.00002 -0.00002 -0.00005 2.14562 A28 1.94358 0.00000 0.00001 -0.00000 0.00001 1.94359 A29 2.07746 -0.00000 0.00003 0.00000 0.00003 2.07749 A30 2.10553 0.00000 0.00001 0.00002 0.00003 2.10556 A31 2.10127 -0.00000 -0.00000 -0.00000 -0.00001 2.10126 A32 2.08426 0.00000 0.00001 0.00000 0.00001 2.08428 A33 2.09756 0.00000 -0.00000 -0.00000 -0.00001 2.09756 A34 2.11204 0.00000 -0.00002 0.00001 -0.00001 2.11203 A35 2.07475 -0.00000 0.00001 -0.00000 0.00000 2.07475 A36 2.07903 0.00000 0.00001 0.00001 0.00001 2.07905 A37 2.00525 -0.00000 0.00001 -0.00002 -0.00001 2.00524 A38 2.06946 0.00000 0.00001 0.00001 0.00003 2.06948 A39 2.18534 0.00000 -0.00002 0.00001 -0.00001 2.18533 A40 2.17335 0.00000 -0.00001 0.00004 0.00003 2.17338 A41 2.06390 -0.00000 0.00000 0.00000 0.00000 2.06391 A42 2.13775 0.00000 -0.00001 0.00002 0.00001 2.13776 A43 2.07010 -0.00000 0.00001 -0.00003 -0.00002 2.07008 A44 2.18260 -0.00000 -0.00000 -0.00001 -0.00001 2.18259 A45 2.03520 -0.00000 -0.00001 -0.00000 -0.00001 2.03519 A46 2.13592 0.00000 -0.00000 0.00002 0.00002 2.13594 A47 1.93800 0.00000 -0.00002 0.00001 -0.00001 1.93799 A48 1.94496 0.00000 0.00001 -0.00001 0.00000 1.94496 A49 1.99346 -0.00001 0.00001 -0.00002 -0.00001 1.99345 A50 2.19264 0.00000 0.00000 0.00000 0.00001 2.19265 A51 2.09702 0.00000 -0.00001 0.00001 0.00000 2.09703 A52 1.93300 -0.00001 0.00000 -0.00002 -0.00002 1.93298 A53 2.10197 0.00000 -0.00001 0.00001 -0.00000 2.10196 A54 2.24821 0.00000 0.00001 0.00001 0.00002 2.24823 A55 1.99590 0.00000 -0.00000 0.00001 0.00000 1.99591 A56 2.07779 0.00000 -0.00000 0.00000 0.00000 2.07779 A57 2.20947 -0.00000 0.00000 -0.00001 -0.00001 2.20946 A58 2.11778 -0.00000 0.00000 -0.00000 -0.00000 2.11778 A59 2.08670 0.00000 -0.00000 0.00000 0.00000 2.08670 A60 2.07871 0.00000 0.00000 0.00000 0.00000 2.07871 A61 2.10698 -0.00000 -0.00000 -0.00000 -0.00000 2.10698 A62 2.09930 -0.00000 -0.00000 -0.00000 -0.00001 2.09929 A63 2.07687 0.00000 0.00000 0.00000 0.00001 2.07688 A64 2.08816 -0.00000 0.00000 -0.00000 0.00000 2.08816 A65 2.10397 0.00000 0.00000 0.00000 0.00000 2.10397 A66 2.09104 0.00000 -0.00000 -0.00000 -0.00000 2.09104 A67 2.09768 0.00000 -0.00000 -0.00000 -0.00000 2.09768 A68 2.09157 -0.00000 0.00000 -0.00000 0.00000 2.09157 A69 2.09393 0.00000 -0.00000 0.00000 0.00000 2.09393 A70 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A71 2.09044 0.00000 -0.00000 -0.00000 -0.00000 2.09044 A72 2.10341 -0.00000 -0.00000 -0.00000 -0.00000 2.10341 A73 2.10548 -0.00000 -0.00000 -0.00000 -0.00000 2.10548 A74 2.07581 0.00000 -0.00000 0.00000 0.00000 2.07581 A75 2.10189 0.00000 0.00000 0.00000 0.00000 2.10190 A76 3.14097 0.00000 -0.00001 0.00003 0.00002 3.14099 A77 3.14171 -0.00000 -0.00003 0.00005 0.00002 3.14173 D1 0.01083 0.00000 -0.00001 -0.00000 -0.00001 0.01082 D2 3.14039 0.00000 0.00001 -0.00001 0.00000 3.14039 D3 -0.01216 -0.00000 0.00001 -0.00001 0.00000 -0.01215 D4 3.12475 -0.00000 -0.00001 0.00001 -0.00000 3.12475 D5 -0.87667 0.00000 0.00003 0.00014 0.00018 -0.87649 D6 1.67552 0.00000 0.00003 0.00013 0.00016 1.67568 D7 2.89586 0.00000 0.00001 0.00012 0.00014 2.89600 D8 -0.00761 -0.00000 0.00002 -0.00012 -0.00010 -0.00771 D9 3.13395 0.00000 -0.00000 0.00003 0.00003 3.13398 D10 0.00696 0.00000 0.00000 0.00004 0.00004 0.00700 D11 -3.12488 0.00000 0.00001 0.00003 0.00003 -3.12484 D12 -0.00033 -0.00000 0.00003 -0.00012 -0.00009 -0.00042 D13 3.13406 -0.00000 -0.00004 -0.00013 -0.00017 3.13389 D14 0.00502 0.00000 -0.00003 0.00015 0.00012 0.00514 D15 -3.13654 -0.00000 -0.00001 0.00000 -0.00001 -3.13654 D16 -0.00443 0.00000 -0.00002 0.00005 0.00004 -0.00440 D17 3.12789 0.00000 -0.00002 0.00006 0.00004 3.12793 D18 -3.13783 0.00000 0.00005 0.00007 0.00013 -3.13771 D19 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-2.44610 0.00000 -0.00010 0.00009 -0.00001 -2.44611 D56 0.53766 0.00000 -0.00007 0.00003 -0.00003 0.53762 D57 1.27412 -0.00000 -0.00019 0.00006 -0.00013 1.27399 D58 -2.02530 -0.00000 -0.00016 0.00000 -0.00016 -2.02546 D59 -0.19234 0.00000 -0.00007 0.00003 -0.00004 -0.19238 D60 -2.54924 -0.00000 -0.00006 0.00000 -0.00005 -2.54929 D61 2.32745 0.00000 0.00003 0.00006 0.00008 2.32754 D62 -0.02944 0.00000 0.00004 0.00003 0.00007 -0.02937 D63 3.13789 -0.00000 -0.00001 -0.00003 -0.00004 3.13785 D64 -0.20508 -0.00000 -0.00002 0.00002 -0.00000 -0.20508 D65 -0.01837 -0.00000 0.00001 -0.00003 -0.00002 -0.01840 D66 2.92184 0.00000 -0.00001 0.00003 0.00002 2.92186 D67 -2.82267 0.00000 -0.00003 0.00004 0.00001 -2.82265 D68 0.53632 -0.00000 -0.00001 0.00001 0.00000 0.53632 D69 0.51596 -0.00000 -0.00001 -0.00002 -0.00002 0.51594 D70 -2.40824 -0.00000 0.00001 -0.00004 -0.00004 -2.40827 D71 -0.28221 0.00000 -0.00000 0.00001 0.00001 -0.28219 D72 2.62542 0.00000 -0.00001 0.00004 0.00003 2.62545 D73 2.72198 -0.00000 0.00007 -0.00008 -0.00001 2.72197 D74 -0.25473 -0.00000 0.00004 -0.00002 0.00002 -0.25472 D75 -0.14263 -0.00000 0.00002 -0.00014 -0.00012 -0.14275 D76 2.98627 -0.00000 0.00004 -0.00014 -0.00011 2.98616 D77 1.17380 -0.00000 0.00005 -0.00013 -0.00008 1.17372 D78 -1.98048 -0.00000 0.00007 -0.00014 -0.00007 -1.98055 D79 -2.75519 -0.00000 0.00003 -0.00010 -0.00008 -2.75527 D80 0.37371 -0.00000 0.00005 -0.00011 -0.00006 0.37365 D81 0.01162 0.00000 -0.00001 0.00002 0.00001 0.01163 D82 -3.13823 0.00000 -0.00001 0.00002 0.00000 -3.13822 D83 -3.12479 0.00000 0.00001 0.00000 0.00001 -3.12478 D84 0.00855 -0.00000 0.00001 0.00000 0.00001 0.00856 D85 -3.00802 0.00000 0.00010 0.00003 0.00013 -3.00789 D86 0.13427 0.00000 0.00010 0.00004 0.00014 0.13441 D87 0.14217 0.00000 0.00010 0.00003 0.00014 0.14231 D88 -2.99872 0.00000 0.00010 0.00004 0.00014 -2.99858 D89 -3.13345 0.00000 0.00000 0.00000 0.00001 -3.13344 D90 0.01829 0.00000 0.00001 0.00000 0.00002 0.01831 D91 0.00745 0.00000 0.00000 -0.00000 0.00000 0.00745 D92 -3.12400 -0.00000 0.00001 -0.00000 0.00001 -3.12399 D93 3.13494 -0.00000 -0.00000 -0.00000 -0.00001 3.13493 D94 -0.00541 -0.00000 -0.00000 -0.00000 -0.00001 -0.00542 D95 -0.00597 -0.00000 -0.00000 0.00000 -0.00000 -0.00597 D96 3.13686 0.00000 -0.00000 0.00000 -0.00000 3.13686 D97 -0.00383 0.00000 -0.00000 0.00000 -0.00000 -0.00383 D98 -3.14051 -0.00000 0.00000 -0.00000 0.00000 -3.14051 D99 3.12775 0.00000 -0.00001 0.00000 -0.00001 3.12774 D100 -0.00894 0.00000 -0.00001 0.00000 -0.00001 -0.00894 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D103 3.13537 -0.00000 -0.00001 0.00000 -0.00000 3.13537 D104 -0.00335 0.00000 -0.00000 0.00000 -0.00000 -0.00335 D105 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 D108 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D111 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001078 0.000006 NO RMS Displacement 0.000180 0.000004 NO Predicted change in Energy=-4.889823D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.583495 5.330884 7.264366 2 9 0 -1.126025 7.964727 3.820734 3 9 0 3.877044 9.621309 3.832064 4 8 0 3.100247 5.639832 4.899397 5 1 0 3.274944 5.389010 3.970464 6 7 0 5.296450 7.400809 0.961146 7 7 0 4.415618 6.000056 2.488503 8 7 0 4.967598 7.072169 3.096861 9 7 0 2.037344 7.549030 8.475035 10 7 0 -0.335198 9.377682 15.478589 11 6 0 4.634949 6.245214 1.208922 12 6 0 5.483692 7.895771 2.170764 13 6 0 4.926198 7.189496 4.545596 14 6 0 3.519220 6.945203 5.055724 15 6 0 2.407125 8.020622 4.910832 16 6 0 1.047558 7.532642 4.565533 17 6 0 0.103313 8.392152 4.139652 18 6 0 0.339742 9.824030 4.264816 19 6 0 1.628829 10.191198 4.202228 20 6 0 2.656144 9.361149 4.347171 21 6 0 3.043731 7.598117 6.287145 22 6 0 2.260946 6.935792 7.350897 23 6 0 0.957302 5.544448 8.846367 24 6 0 1.298974 6.773208 9.341111 25 6 0 0.947389 7.316142 10.666745 26 6 0 0.338187 6.517375 11.642987 27 6 0 0.004619 7.043261 12.880837 28 6 0 0.283566 8.386111 13.160490 29 6 0 0.897173 9.192539 12.196387 30 6 0 1.225365 8.656834 10.959994 31 6 0 -0.059200 8.935876 14.444755 32 1 0 4.305636 5.566444 0.435833 33 1 0 5.967696 8.827975 2.423252 34 1 0 0.817250 6.479918 4.672166 35 1 0 -0.478047 10.459287 4.599210 36 1 0 3.666528 8.391559 6.688387 37 1 0 0.376305 4.763759 9.314773 38 1 0 0.129091 5.472106 11.442083 39 1 0 -0.465893 6.422255 13.634715 40 1 0 1.111493 10.231486 12.420701 41 1 0 1.700660 9.271050 10.204474 42 1 0 5.297219 8.175371 4.815545 43 1 0 5.570725 6.422104 4.983748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112459 0.000000 3 F 5.953890 5.270208 0.000000 4 O 2.826493 4.942674 4.194612 0.000000 5 H 3.703264 5.101497 4.277152 0.977930 0.000000 6 N 7.602711 7.052903 3.897115 4.840886 4.146061 7 N 5.592636 6.028646 3.899832 2.769905 1.967416 8 N 5.643786 6.201040 2.868440 2.964410 2.541905 9 N 2.567464 5.642892 5.407034 4.190464 5.146698 10 N 9.355823 11.769768 12.387247 11.734271 12.703526 11 C 6.842206 6.554931 4.342041 4.042451 3.195124 12 C 6.909049 6.812893 2.884219 4.267963 3.794910 13 C 4.692527 6.144575 2.742911 2.420895 2.509813 14 C 3.351292 4.913546 2.964274 1.379844 1.912903 15 C 3.667722 3.697916 2.426232 2.479659 2.926224 16 C 3.524013 2.337924 3.592561 2.812068 3.148097 17 C 4.618024 1.340027 3.980764 4.139335 4.371125 18 C 5.543698 2.408877 3.569437 5.052781 5.326487 19 C 5.744685 3.562574 2.348674 4.833844 5.081774 20 C 5.089562 4.065948 1.350413 3.788190 4.037662 21 C 2.868379 4.858441 3.288637 2.400816 3.209458 22 C 1.744178 4.999233 4.712320 2.897203 3.853317 23 C 1.714776 5.954409 7.091468 4.492202 5.400931 24 C 2.544429 6.146129 6.716228 4.925235 5.887640 25 C 3.990246 7.182450 7.785213 6.380213 7.346532 26 C 4.704346 8.088658 9.119672 7.339963 8.292487 27 C 6.080282 9.176760 10.174591 8.675016 9.634641 28 C 6.766720 9.454922 10.072652 9.149939 10.118672 29 C 6.301448 8.703586 8.889621 8.409597 9.369441 30 C 4.984763 7.548316 7.666093 7.024835 7.983293 31 C 8.200757 10.721524 11.339888 10.581109 11.550219 32 H 7.354890 6.834637 5.306600 4.624041 3.686113 33 H 7.408593 7.281417 2.642907 4.951547 4.633709 34 H 2.937160 2.589578 4.465025 2.443246 2.778979 35 H 6.136247 2.692346 4.500838 6.010112 6.339398 36 H 3.746800 5.601266 3.116918 3.330639 4.068874 37 H 2.446039 6.533580 8.118563 5.261455 6.111848 38 H 4.425896 8.116246 9.443274 7.187673 8.107305 39 H 6.780297 9.956366 11.188700 9.467593 10.414375 40 H 7.129269 9.170830 9.043521 9.033739 9.976803 41 H 4.917609 7.102730 6.742918 6.579395 7.510758 42 H 5.280111 6.503236 2.252746 3.355991 3.545076 43 H 4.721227 6.969846 3.798663 2.592745 2.713786 6 7 8 9 10 6 N 0.000000 7 N 2.251842 0.000000 8 N 2.185733 1.350632 0.000000 9 N 8.191598 6.625260 6.143171 0.000000 10 N 15.696486 14.238011 13.665366 7.617263 0.000000 11 C 1.354392 1.321187 2.087779 7.825848 15.431725 12 C 1.320312 2.198971 1.342509 7.193148 14.599786 13 C 3.609712 2.430450 1.454067 4.890321 12.328860 14 C 4.486835 2.878794 2.439480 3.775216 11.375835 15 C 4.932787 3.739573 3.278121 3.614233 11.001793 16 C 5.573336 4.243430 4.211382 4.032883 11.153967 17 C 6.168820 5.200422 5.146944 4.821502 11.390130 18 C 6.430801 5.864370 5.509439 5.077738 11.242930 19 C 5.634033 5.316833 4.700804 5.040320 11.474996 20 C 4.720097 4.224611 3.485043 4.550379 11.526356 21 C 5.786185 4.343449 3.762419 2.408753 9.953224 22 C 7.089390 5.400101 5.043945 1.299902 8.874806 23 C 9.189722 7.251894 7.174484 2.307103 7.768565 24 C 9.305779 7.567660 7.248368 1.377381 6.864579 25 C 10.635797 8.980220 8.574658 2.458828 5.389696 26 C 11.809596 10.034821 9.735271 3.739968 4.831838 27 C 13.046469 11.337804 10.970788 4.878408 3.509033 28 C 13.225877 11.690099 11.177801 5.072468 2.596087 29 C 12.198138 10.808072 10.191452 4.224875 3.510822 30 C 10.868684 9.434105 8.851233 2.839288 4.834531 31 C 14.589282 13.099428 12.550570 6.477376 1.157661 32 H 2.150014 2.100850 3.128333 8.585136 16.197142 33 H 2.150611 3.226504 2.129977 7.328537 14.507601 34 H 5.889223 4.236379 4.478586 4.134422 11.247398 35 H 7.478945 6.948940 6.586704 5.460660 10.933946 36 H 6.036515 4.890751 4.041365 2.560510 9.708446 37 H 10.047136 8.027605 8.066669 3.349917 7.732215 38 H 11.843629 9.940807 9.778246 4.093704 5.635820 39 H 13.956415 12.175609 11.873988 5.844494 3.485901 40 H 12.523897 11.290297 10.572834 4.860149 3.488922 41 H 10.092900 8.809462 8.125647 2.463670 5.654412 42 H 3.931455 3.305199 2.068715 4.940745 12.119001 43 H 4.149026 2.781842 2.084872 5.093509 12.399882 11 12 13 14 15 11 C 0.000000 12 C 2.090417 0.000000 13 C 3.479926 2.539577 0.000000 14 C 4.066045 3.617419 1.516409 0.000000 15 C 4.671126 4.121750 2.677666 1.553794 0.000000 16 C 5.078749 5.054311 3.893840 2.587370 1.485185 17 C 5.808119 5.750773 4.987122 3.821161 2.457703 18 C 6.371438 5.879070 5.296714 4.361452 2.818455 19 C 5.793741 4.925018 4.472221 3.852080 2.412315 20 C 4.844929 3.857345 3.147792 2.661530 1.475376 21 C 5.490963 4.794434 2.596853 1.472679 1.574172 22 C 6.620925 6.175875 3.877841 2.617472 2.674349 23 C 8.505688 8.401226 6.079058 4.784821 4.870509 24 C 8.805681 8.377702 6.027190 4.829453 4.734070 25 C 10.207616 9.648612 7.301742 6.183484 5.979771 26 C 11.287424 10.867346 8.477886 7.327622 7.201539 27 C 12.582148 12.060376 9.680887 8.578720 8.381423 28 C 12.897983 12.167819 9.859124 8.844937 8.526426 29 C 11.974226 11.100940 8.875800 7.931880 7.532108 30 C 10.607760 9.796077 7.549420 6.561391 6.196263 31 C 14.299021 13.507640 11.220401 10.243134 9.890205 32 H 1.080204 3.134256 4.462011 4.884958 5.445452 33 H 3.149836 1.080284 2.876399 4.058297 4.417866 34 H 5.159843 5.480633 4.171687 2.768438 2.226754 35 H 7.442795 6.929018 6.316666 5.341847 3.790568 36 H 5.963990 4.894569 2.761028 2.186145 2.209840 37 H 9.275537 9.323721 7.023587 5.725043 5.841754 38 H 11.207946 10.977398 8.574567 7.378928 7.371677 39 H 13.433178 12.999653 10.596008 9.473843 9.322830 40 H 12.410040 11.385644 9.264068 8.416632 7.935031 41 H 9.934068 8.985724 6.838119 5.935180 5.485008 42 H 4.143892 2.666048 1.087418 2.175380 2.895802 43 H 3.893107 3.176814 1.093748 2.118369 3.545271 16 17 18 19 20 16 C 0.000000 17 C 1.346006 0.000000 18 C 2.417001 1.456654 0.000000 19 C 2.745503 2.359594 1.341818 0.000000 20 C 2.445131 2.738424 2.363633 1.328671 0.000000 21 C 2.636842 3.726698 4.044263 3.615646 2.649906 22 C 3.096254 4.133819 4.642935 4.572894 3.880839 23 C 4.720869 5.567035 6.299747 6.603882 6.139709 24 C 4.842117 5.577254 5.999701 6.180581 5.786086 25 C 6.105874 6.668824 6.902423 7.107763 6.858492 26 C 7.185007 7.737570 8.085256 8.398073 8.166327 27 C 8.394730 8.845201 9.059846 9.373677 9.231828 28 C 8.670950 9.022641 9.011314 9.236803 9.179020 29 C 7.810749 8.135221 7.976172 8.089451 8.045657 30 C 6.494963 6.917089 6.853618 6.941503 6.802397 31 C 10.039572 10.320718 10.226394 10.456321 10.464949 32 H 5.615641 6.273947 6.965376 6.537536 5.693784 33 H 5.520418 6.125925 6.004778 4.883534 3.866797 34 H 1.082886 2.109483 3.402505 3.827938 3.433460 35 H 3.300584 2.195955 1.088186 2.160646 3.330553 36 H 3.478972 4.380931 4.358116 3.684007 2.728053 37 H 5.538283 6.326266 7.149108 7.560690 7.142180 38 H 7.237149 7.864658 8.396236 8.771234 8.476345 39 H 9.261401 9.713945 10.000807 10.371336 10.229501 40 H 8.306112 8.542561 8.202443 8.234838 8.265913 41 H 5.936856 6.332934 6.118613 6.072792 5.935408 42 H 4.305255 5.242183 5.253376 4.230461 2.932699 43 H 4.676242 5.872494 6.281174 5.509573 4.187840 21 22 23 24 25 21 C 0.000000 22 C 1.477496 0.000000 23 C 3.888491 2.423171 0.000000 24 C 3.612667 2.216478 1.367977 0.000000 25 C 4.863647 3.586774 2.540231 1.475024 0.000000 26 C 6.096967 4.721664 3.025057 2.507428 1.400786 27 C 7.281541 5.973508 4.408060 3.778617 2.421875 28 C 7.448645 6.305936 5.209666 4.268509 2.793610 29 C 6.486064 5.516480 4.953263 3.763935 2.421403 30 C 5.124729 4.130374 3.771766 2.484803 1.400257 31 C 8.829745 7.726982 6.623972 5.706922 4.232035 32 H 6.321230 7.339890 9.052564 9.476301 10.909209 33 H 4.999179 6.449964 8.783052 8.595104 9.769560 34 H 2.969132 3.076959 4.280032 4.702885 6.054022 35 H 4.841316 5.242984 6.652384 6.263435 6.980417 36 H 1.085551 2.129281 4.483617 3.906574 4.937366 37 H 4.931052 3.482299 1.080017 2.211311 2.944253 38 H 6.291935 4.839937 2.725603 2.734150 2.161302 39 H 8.227205 6.869188 5.071913 4.655423 3.406647 40 H 6.949006 6.155141 5.896436 4.634513 3.406248 41 H 4.466320 3.729646 4.035418 2.673194 2.145409 42 H 2.752642 4.145301 6.481062 6.199417 7.341379 43 H 3.076938 4.101452 6.080607 6.112098 7.380447 26 27 28 29 30 26 C 0.000000 27 C 1.385676 0.000000 28 C 2.407898 1.399737 0.000000 29 C 2.788408 2.425803 1.398691 0.000000 30 C 2.414715 2.789888 2.408830 1.386852 0.000000 31 C 3.722496 2.455994 1.438426 2.456764 3.724451 32 H 11.926660 13.249825 13.639812 12.770153 11.392828 33 H 11.046889 12.169822 12.157009 11.016228 9.767034 34 H 6.987363 8.268011 8.716079 7.998662 6.666506 35 H 8.112934 8.971486 8.841585 7.823872 6.827153 36 H 6.256076 7.319421 7.302916 6.216829 4.927096 37 H 2.914996 4.248658 5.283897 5.309340 4.310880 38 H 1.084744 2.134018 3.386474 3.873054 3.402457 39 H 2.150017 1.084141 2.154834 3.406056 3.873995 40 H 3.872656 3.406123 2.153639 1.084279 2.150852 41 H 3.392400 3.873308 3.395482 2.149295 1.083502 42 H 8.599704 9.712993 9.737517 8.652853 7.386884 43 H 8.469592 9.681497 9.933302 9.029926 7.719565 31 32 33 34 35 31 C 0.000000 32 H 15.055058 0.000000 33 H 13.448110 4.165316 0.000000 34 H 10.114514 5.563254 6.090819 0.000000 35 H 9.971509 8.009821 6.995969 4.185510 0.000000 36 H 8.621983 6.890875 4.865923 3.979686 5.081108 37 H 6.626684 9.742665 9.760869 4.969249 7.443487 38 H 4.587940 11.772425 11.255687 6.879028 8.489140 39 H 2.672051 14.060953 13.148211 9.054119 9.896370 40 H 2.673186 13.251499 11.202747 8.613979 7.984626 41 H 4.603198 10.767375 8.885457 6.259175 6.130062 42 H 11.044967 5.193420 2.568754 4.792206 6.214239 43 H 11.292731 4.797514 3.535808 4.764027 7.282469 36 37 38 39 40 36 H 0.000000 37 H 5.557374 0.000000 38 H 6.605626 2.255730 0.000000 39 H 8.319047 4.703382 2.462605 0.000000 40 H 6.540104 6.331140 4.957267 4.297932 0.000000 41 H 4.123229 4.781334 4.293423 4.957433 2.486205 42 H 2.492674 7.489829 8.827695 10.680105 8.921116 43 H 3.226532 6.963468 8.498469 10.548933 9.471241 41 42 43 41 H 0.000000 42 H 6.570869 0.000000 43 H 7.095765 1.782426 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): 0.3256023 0.0636706 0.0617275 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 2864.6444325423 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92193.chk" B after Tr= -0.000261 0.000179 -0.000124 Rot= 1.000000 -0.000004 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1963. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2129 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2016. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2172 366. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430634 A.U. after 6 cycles NFock= 6 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 0.000004658 0.000002386 0.000001678 2 9 0.000002786 0.000000831 0.000001395 3 9 0.000002970 0.000003205 -0.000003024 4 8 -0.000004172 0.000002479 0.000005469 5 1 0.000004574 0.000000018 -0.000003515 6 7 -0.000007008 0.000003135 0.000004990 7 7 -0.000010238 0.000004358 -0.000002001 8 7 0.000009776 0.000002681 0.000004028 9 7 0.000003858 0.000000936 0.000001061 10 7 -0.000001300 -0.000000448 0.000001332 11 6 0.000012559 -0.000002081 -0.000006145 12 6 -0.000003761 0.000007432 -0.000007918 13 6 0.000004069 0.000002144 -0.000000224 14 6 -0.000002350 -0.000004713 0.000002876 15 6 -0.000001059 0.000005540 -0.000003938 16 6 0.000006503 -0.000002989 0.000001633 17 6 -0.000007182 -0.000001913 -0.000001172 18 6 -0.000004062 -0.000002060 0.000000591 19 6 0.000000311 0.000002329 0.000002292 20 6 -0.000009285 -0.000006102 0.000003173 21 6 0.000001243 0.000001717 -0.000002203 22 6 -0.000000236 0.000000792 -0.000003727 23 6 -0.000004208 -0.000005456 0.000001517 24 6 0.000001851 -0.000001472 -0.000000107 25 6 -0.000000257 -0.000005066 -0.000001122 26 6 -0.000000727 -0.000003428 0.000006194 27 6 0.000000835 -0.000007784 -0.000003686 28 6 -0.000001113 0.000004515 0.000004622 29 6 0.000001349 -0.000002132 -0.000005207 30 6 0.000000489 0.000008672 0.000003969 31 6 0.000002920 -0.000007079 -0.000005294 32 1 0.000000198 0.000002112 0.000001875 33 1 -0.000000927 0.000000408 -0.000000693 34 1 0.000000269 0.000000386 0.000000674 35 1 -0.000003367 -0.000002599 -0.000001273 36 1 -0.000001969 -0.000000439 -0.000000170 37 1 0.000002396 -0.000000119 0.000000118 38 1 0.000002330 -0.000000539 0.000000289 39 1 0.000001688 -0.000002259 -0.000000138 40 1 -0.000001125 -0.000000760 -0.000000166 41 1 -0.000001561 -0.000001091 0.000001972 42 1 0.000000568 0.000000400 -0.000000649 43 1 -0.000002292 0.000004049 0.000000626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012559 RMS 0.000003726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006331 RMS 0.000001801 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= -4.58D-09 DEPred=-4.89D-09 R= 9.36D-01 Trust test= 9.36D-01 RLast= 9.13D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00179 0.00415 0.01008 0.01069 0.01175 Eigenvalues --- 0.01453 0.01461 0.01501 0.01735 0.01787 Eigenvalues --- 0.01828 0.01864 0.01906 0.02076 0.02094 Eigenvalues --- 0.02096 0.02146 0.02152 0.02182 0.02182 Eigenvalues --- 0.02206 0.02213 0.02214 0.02314 0.02349 Eigenvalues --- 0.02389 0.02431 0.02518 0.02526 0.02561 Eigenvalues --- 0.02629 0.02917 0.03238 0.03354 0.04551 Eigenvalues --- 0.04684 0.05735 0.05909 0.06204 0.07176 Eigenvalues --- 0.08267 0.09073 0.09228 0.11258 0.12863 Eigenvalues --- 0.13068 0.15637 0.15818 0.15914 0.15990 Eigenvalues --- 0.15999 0.16001 0.16008 0.16050 0.16160 Eigenvalues --- 0.16419 0.17728 0.18109 0.20382 0.21131 Eigenvalues --- 0.21987 0.22134 0.22888 0.23186 0.23423 Eigenvalues --- 0.23741 0.23995 0.24318 0.24630 0.24693 Eigenvalues --- 0.24998 0.25183 0.25986 0.26341 0.27249 Eigenvalues --- 0.29358 0.29862 0.30536 0.31351 0.32920 Eigenvalues --- 0.33380 0.33571 0.34340 0.34457 0.34799 Eigenvalues --- 0.34982 0.35127 0.35195 0.35303 0.35395 Eigenvalues --- 0.35413 0.35446 0.35591 0.35674 0.35884 Eigenvalues --- 0.35946 0.36014 0.37508 0.40701 0.42013 Eigenvalues --- 0.42385 0.42542 0.44642 0.45738 0.46433 Eigenvalues --- 0.46718 0.47655 0.48163 0.48836 0.49753 Eigenvalues --- 0.50417 0.51690 0.52091 0.53176 0.54294 Eigenvalues --- 0.55226 0.56687 0.57220 0.58948 0.61647 Eigenvalues --- 0.64225 0.68789 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.64692848D-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: 1.76168 -0.76168 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016093 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29602 -0.00000 -0.00002 0.00000 -0.00002 3.29600 R2 3.24046 0.00000 0.00001 -0.00000 0.00001 3.24046 R3 2.53228 -0.00000 0.00001 -0.00001 0.00001 2.53229 R4 2.55191 0.00001 -0.00000 0.00001 0.00001 2.55192 R5 1.84802 0.00000 0.00002 0.00000 0.00002 1.84804 R6 2.60753 -0.00000 -0.00002 0.00000 -0.00002 2.60751 R7 2.55943 -0.00000 -0.00001 -0.00000 -0.00001 2.55942 R8 2.49503 -0.00000 0.00000 -0.00000 -0.00000 2.49503 R9 2.55232 0.00000 0.00000 0.00000 0.00000 2.55233 R10 2.49668 0.00000 0.00000 0.00000 0.00001 2.49669 R11 2.53697 0.00000 0.00000 0.00000 0.00001 2.53698 R12 2.74779 0.00000 -0.00000 0.00001 0.00000 2.74779 R13 2.45646 0.00000 0.00000 0.00000 0.00000 2.45646 R14 2.60287 0.00000 -0.00000 0.00000 0.00000 2.60287 R15 2.18766 0.00000 -0.00000 0.00000 -0.00000 2.18766 R16 2.04129 -0.00000 0.00000 -0.00000 0.00000 2.04129 R17 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 R18 2.86560 0.00001 -0.00001 0.00001 0.00000 2.86560 R19 2.05492 -0.00000 -0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 0.00000 2.06688 R21 2.93624 0.00000 0.00003 0.00002 0.00006 2.93630 R22 2.78296 -0.00000 0.00000 -0.00001 -0.00001 2.78295 R23 2.80659 -0.00000 -0.00000 -0.00001 -0.00001 2.80658 R24 2.78806 -0.00000 0.00000 -0.00000 -0.00000 2.78806 R25 2.97475 0.00000 -0.00002 0.00000 -0.00002 2.97474 R26 2.54358 0.00000 0.00000 0.00000 0.00001 2.54359 R27 2.04636 -0.00000 0.00000 -0.00000 -0.00000 2.04636 R28 2.75268 -0.00000 -0.00001 -0.00001 -0.00002 2.75266 R29 2.53567 0.00000 -0.00000 0.00001 0.00000 2.53567 R30 2.05637 -0.00000 0.00000 -0.00000 0.00000 2.05637 R31 2.51082 0.00000 -0.00000 0.00000 -0.00000 2.51082 R32 2.79206 -0.00000 0.00000 -0.00000 0.00000 2.79207 R33 2.05139 -0.00000 0.00000 -0.00000 0.00000 2.05140 R34 2.58510 0.00000 -0.00000 0.00000 -0.00000 2.58510 R35 2.04094 -0.00000 0.00000 -0.00000 0.00000 2.04094 R36 2.78739 0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64710 0.00000 -0.00000 0.00000 0.00000 2.64710 R38 2.64610 0.00001 -0.00000 0.00001 0.00000 2.64611 R39 2.61855 -0.00001 -0.00000 -0.00000 -0.00001 2.61854 R40 2.04987 -0.00000 0.00000 -0.00000 0.00000 2.04987 R41 2.64512 0.00000 0.00000 0.00000 0.00001 2.64512 R42 2.04873 -0.00000 0.00000 -0.00000 0.00000 2.04873 R43 2.64314 0.00000 -0.00000 0.00000 -0.00000 2.64314 R44 2.71823 -0.00001 0.00000 -0.00001 -0.00000 2.71823 R45 2.62077 -0.00001 0.00000 -0.00001 -0.00000 2.62077 R46 2.04899 0.00000 0.00000 -0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55226 0.00000 0.00001 0.00000 0.00001 1.55228 A2 1.87131 -0.00000 -0.00000 0.00000 0.00000 1.87131 A3 1.79417 0.00000 0.00002 -0.00000 0.00002 1.79419 A4 1.79374 0.00000 0.00000 0.00000 0.00001 1.79375 A5 1.91067 -0.00000 0.00001 -0.00001 0.00000 1.91067 A6 2.09577 -0.00000 -0.00001 -0.00000 -0.00001 2.09576 A7 2.27672 0.00000 -0.00000 0.00001 0.00001 2.27673 A8 1.95008 -0.00000 0.00000 -0.00000 0.00000 1.95008 A9 2.00048 -0.00000 -0.00001 0.00000 -0.00001 2.00047 A10 2.15809 0.00000 0.00001 0.00001 0.00001 2.15810 A11 2.12462 -0.00000 0.00001 -0.00001 0.00000 2.12462 A12 1.92569 -0.00000 -0.00002 0.00001 -0.00001 1.92568 A13 2.21575 0.00000 -0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 -0.00000 0.00002 -0.00001 0.00002 2.14172 A15 1.92686 0.00000 -0.00001 0.00001 0.00000 1.92686 A16 1.88681 -0.00000 0.00000 0.00000 0.00000 1.88681 A17 1.90259 0.00000 -0.00001 0.00000 -0.00001 1.90258 A18 1.95964 0.00000 0.00001 0.00001 0.00002 1.95966 A19 1.87440 -0.00000 -0.00000 -0.00001 -0.00001 1.87439 A20 1.91303 -0.00000 0.00000 -0.00001 -0.00000 1.91303 A21 1.97797 0.00000 0.00000 -0.00000 0.00000 1.97797 A22 2.01184 -0.00000 -0.00002 -0.00000 -0.00002 2.01182 A23 1.99997 -0.00000 0.00001 -0.00001 -0.00000 1.99997 A24 2.11906 -0.00000 0.00001 0.00002 0.00003 2.11909 A25 2.10534 -0.00000 0.00001 -0.00000 0.00000 2.10534 A26 2.03696 -0.00000 -0.00002 -0.00002 -0.00004 2.03692 A27 2.14562 0.00000 -0.00004 0.00003 -0.00001 2.14561 A28 1.94359 -0.00000 0.00001 -0.00000 0.00001 1.94360 A29 2.07749 -0.00000 0.00002 -0.00000 0.00002 2.07751 A30 2.10556 0.00000 0.00002 -0.00001 0.00002 2.10557 A31 2.10126 0.00000 -0.00000 0.00001 0.00000 2.10126 A32 2.08428 -0.00000 0.00001 -0.00000 0.00001 2.08428 A33 2.09756 -0.00000 -0.00001 -0.00001 -0.00001 2.09755 A34 2.11203 0.00000 -0.00001 0.00000 -0.00001 2.11202 A35 2.07475 -0.00000 0.00000 -0.00001 -0.00000 2.07475 A36 2.07905 -0.00000 0.00001 -0.00000 0.00001 2.07906 A37 2.00524 -0.00000 -0.00001 0.00001 -0.00000 2.00523 A38 2.06948 -0.00000 0.00002 -0.00001 0.00001 2.06949 A39 2.18533 0.00000 -0.00001 0.00000 -0.00000 2.18532 A40 2.17338 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-0.00001 2.11777 A59 2.08670 0.00000 0.00000 0.00000 0.00000 2.08670 A60 2.07871 0.00000 0.00000 0.00000 0.00000 2.07871 A61 2.10698 -0.00000 -0.00000 -0.00000 -0.00000 2.10698 A62 2.09929 0.00000 -0.00000 -0.00000 -0.00001 2.09928 A63 2.07688 0.00000 0.00001 0.00000 0.00001 2.07688 A64 2.08816 -0.00000 0.00000 -0.00000 -0.00000 2.08816 A65 2.10397 -0.00000 0.00000 -0.00000 0.00000 2.10397 A66 2.09104 0.00000 -0.00000 0.00000 -0.00000 2.09104 A67 2.09768 0.00000 -0.00000 0.00000 -0.00000 2.09768 A68 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A69 2.09393 -0.00000 0.00000 -0.00000 0.00000 2.09393 A70 2.08934 -0.00000 0.00000 -0.00000 0.00000 2.08934 A71 2.09044 0.00000 -0.00000 0.00000 -0.00000 2.09044 A72 2.10341 -0.00000 -0.00000 -0.00000 -0.00000 2.10340 A73 2.10548 -0.00000 -0.00000 -0.00000 -0.00000 2.10547 A74 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A75 2.10190 -0.00000 0.00000 -0.00000 0.00000 2.10190 A76 3.14099 0.00000 0.00001 -0.00000 0.00001 3.14100 A77 3.14173 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0.01832 D91 0.00745 0.00000 0.00000 0.00000 0.00001 0.00746 D92 -3.12399 0.00000 0.00001 0.00001 0.00001 -3.12398 D93 3.13493 -0.00000 -0.00001 -0.00000 -0.00001 3.13493 D94 -0.00542 -0.00000 -0.00001 -0.00000 -0.00001 -0.00543 D95 -0.00597 -0.00000 -0.00000 -0.00000 -0.00001 -0.00597 D96 3.13686 -0.00000 -0.00000 -0.00000 -0.00001 3.13686 D97 -0.00383 -0.00000 -0.00000 -0.00000 -0.00000 -0.00383 D98 -3.14051 -0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12774 0.00000 -0.00001 -0.00000 -0.00001 3.12773 D100 -0.00894 0.00000 -0.00000 -0.00000 -0.00001 -0.00895 D101 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14008 0.00000 -0.00000 0.00000 0.00000 -3.14007 D103 3.13537 -0.00000 -0.00000 -0.00000 -0.00001 3.13536 D104 -0.00335 0.00000 -0.00000 0.00000 -0.00000 -0.00335 D105 0.00281 0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 0.00000 -0.00000 0.00000 0.00000 -3.14003 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D109 0.00089 0.00000 -0.00000 0.00000 0.00000 0.00090 D110 3.14123 0.00000 -0.00000 0.00000 0.00000 3.14123 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00090 0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000941 0.000006 NO RMS Displacement 0.000161 0.000004 NO Predicted change in Energy=-3.132741D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.583331 5.331005 7.264317 2 9 0 -1.125967 7.964725 3.820386 3 9 0 3.877094 9.621398 3.832168 4 8 0 3.100150 5.639904 4.899414 5 1 0 3.275004 5.389018 3.970515 6 7 0 5.296385 7.400750 0.961220 7 7 0 4.415754 5.999929 2.488612 8 7 0 4.967644 7.072105 3.096943 9 7 0 2.037329 7.549065 8.475062 10 7 0 -0.335025 9.377535 15.478729 11 6 0 4.635096 6.245047 1.209022 12 6 0 5.483585 7.895777 2.170818 13 6 0 4.926181 7.189482 4.545672 14 6 0 3.519170 6.945252 5.055745 15 6 0 2.407076 8.020711 4.910820 16 6 0 1.047544 7.532709 4.565442 17 6 0 0.103335 8.392187 4.139405 18 6 0 0.339729 9.824069 4.264488 19 6 0 1.628822 10.191244 4.202034 20 6 0 2.656135 9.361220 4.347135 21 6 0 3.043650 7.598193 6.287135 22 6 0 2.260854 6.935871 7.350882 23 6 0 0.957111 5.544556 8.846313 24 6 0 1.298916 6.773255 9.341114 25 6 0 0.947398 7.316144 10.666785 26 6 0 0.338315 6.517317 11.643052 27 6 0 0.004797 7.043157 12.880931 28 6 0 0.283677 8.386023 13.160590 29 6 0 0.897170 9.192507 12.196462 30 6 0 1.225314 8.656849 10.960038 31 6 0 -0.059033 8.935741 14.444889 32 1 0 4.305860 5.566215 0.435955 33 1 0 5.967475 8.828050 2.423263 34 1 0 0.817216 6.479995 4.672132 35 1 0 -0.478107 10.459354 4.598712 36 1 0 3.666456 8.391625 6.688384 37 1 0 0.376042 4.763894 9.314676 38 1 0 0.129283 5.472036 11.442140 39 1 0 -0.465621 6.422107 13.634833 40 1 0 1.111440 10.231464 12.420781 41 1 0 1.700521 9.271110 10.204500 42 1 0 5.297247 8.175340 4.815612 43 1 0 5.570648 6.422067 4.983875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112478 0.000000 3 F 5.953861 5.270230 0.000000 4 O 2.826469 4.942586 4.194633 0.000000 5 H 3.703276 5.101505 4.277229 0.977942 0.000000 6 N 7.602608 7.052624 3.897179 4.840805 4.145951 7 N 5.592624 6.028658 3.900043 2.769909 1.967374 8 N 5.643759 6.200987 2.868579 2.964394 2.541838 9 N 2.567451 5.643157 5.407011 4.190435 5.146706 10 N 9.355803 11.770241 12.387243 11.734233 12.703525 11 C 6.842173 6.554873 4.342258 4.042430 3.195071 12 C 6.908963 6.812635 2.884210 4.267898 3.794809 13 C 4.692505 6.144553 2.742971 2.420890 2.509753 14 C 3.351277 4.913525 2.964289 1.379836 1.912904 15 C 3.667700 3.697914 2.426240 2.479662 2.926308 16 C 3.523988 2.337926 3.592584 2.812017 3.148163 17 C 4.618041 1.340030 3.980780 4.139273 4.371160 18 C 5.543748 2.408869 3.569443 5.052751 5.326531 19 C 5.744699 3.562570 2.348670 4.833822 5.081819 20 C 5.089547 4.065951 1.350417 3.788186 4.037726 21 C 2.868372 4.858487 3.288593 2.400804 3.209471 22 C 1.744169 4.999350 4.712286 2.897179 3.853328 23 C 1.714779 5.954525 7.091445 4.492185 5.400947 24 C 2.544418 6.146389 6.716205 4.925204 5.887645 25 C 3.990234 7.182804 7.785198 6.380180 7.346536 26 C 4.704330 8.089080 9.119659 7.339908 8.292468 27 C 6.080262 9.177221 10.174582 8.674961 9.634622 28 C 6.766703 9.455369 10.072649 9.149903 10.118673 29 C 6.301433 8.703975 8.889617 8.409579 9.369462 30 C 4.984753 7.548654 7.666082 7.024822 7.983318 31 C 8.200737 10.722000 11.339888 10.581072 11.550219 32 H 7.354864 6.834616 5.306846 4.624028 3.686079 33 H 7.408498 7.281085 2.642746 4.951479 4.633609 34 H 2.937096 2.589567 4.465065 2.443194 2.779068 35 H 6.136362 2.692338 4.500837 6.010112 6.339462 36 H 3.746799 5.601337 3.116838 3.330628 4.068869 37 H 2.446045 6.533649 8.118535 5.261436 6.111859 38 H 4.425873 8.116667 9.443250 7.187594 8.107258 39 H 6.780278 9.956861 11.188694 9.467529 10.414345 40 H 7.129257 9.171199 9.043523 9.033735 9.976838 41 H 4.917604 7.102998 6.742907 6.579404 7.510806 42 H 5.280110 6.503269 2.252794 3.355993 3.545031 43 H 4.721178 6.969803 3.798720 2.592734 2.713681 6 7 8 9 10 6 N 0.000000 7 N 2.251830 0.000000 8 N 2.185724 1.350634 0.000000 9 N 8.191537 6.625279 6.143159 0.000000 10 N 15.696449 14.238022 13.665355 7.617264 0.000000 11 C 1.354386 1.321190 2.087788 7.825867 15.431757 12 C 1.320311 2.198976 1.342512 7.193079 14.599737 13 C 3.609707 2.430446 1.454068 4.890283 12.328811 14 C 4.486770 2.878831 2.439482 3.775205 11.375826 15 C 4.932727 3.739711 3.278187 3.614276 11.001854 16 C 5.573193 4.243522 4.211393 4.032998 11.154134 17 C 6.168596 5.200479 5.146926 4.821734 11.390493 18 C 6.430590 5.864449 5.509452 5.078034 11.243393 19 C 5.633893 5.316947 4.700849 5.040512 11.475307 20 C 4.720041 4.224766 3.485126 4.550451 11.526477 21 C 5.786119 4.343489 3.762425 2.408760 9.953236 22 C 7.089312 5.400116 5.043934 1.299904 8.874807 23 C 9.189638 7.251892 7.174471 2.307109 7.768545 24 C 9.305704 7.567661 7.248348 1.377382 6.864572 25 C 10.635734 8.980224 8.574639 2.458831 5.389689 26 C 11.809507 10.034788 9.735217 3.739961 4.831837 27 C 13.046390 11.337776 10.970739 4.878402 3.509039 28 C 13.225832 11.690108 11.177787 5.072471 2.596085 29 C 12.198120 10.808114 10.191472 4.224888 3.510815 30 C 10.868659 9.434150 8.851254 2.839306 4.834523 31 C 14.589244 13.099438 12.550558 6.477379 1.157661 32 H 2.150015 2.100854 3.128342 8.585172 16.197192 33 H 2.150608 3.226512 2.129988 7.328446 14.507537 34 H 5.889110 4.236472 4.478601 4.134472 11.247485 35 H 7.478714 6.949019 6.586727 5.461071 10.934605 36 H 6.036465 4.890781 4.041369 2.560505 9.708452 37 H 10.047041 8.027591 8.066651 3.349926 7.732196 38 H 11.843503 9.940733 9.778153 4.093683 5.635828 39 H 13.956322 12.175561 11.873920 5.844486 3.485909 40 H 12.523908 11.290366 10.572881 4.860169 3.488911 41 H 10.092904 8.809543 8.125705 2.463703 5.654402 42 H 3.931453 3.305203 2.068716 4.940735 12.118986 43 H 4.149071 2.781783 2.084868 5.093413 12.399747 11 12 13 14 15 11 C 0.000000 12 C 2.090429 0.000000 13 C 3.479932 2.539584 0.000000 14 C 4.066061 3.617351 1.516411 0.000000 15 C 4.671227 4.121665 2.677716 1.553824 0.000000 16 C 5.078795 5.054156 3.893843 2.587361 1.485179 17 C 5.808116 5.750552 4.987123 3.821155 2.457702 18 C 6.371455 5.878861 5.296759 4.361481 2.818469 19 C 5.793813 4.924855 4.472274 3.852103 2.412316 20 C 4.845057 3.857247 3.147852 2.661552 1.475376 21 C 5.490986 4.794361 2.596855 1.472676 1.574164 22 C 6.620929 6.175798 3.877820 2.617461 2.674353 23 C 8.505673 8.401157 6.079046 4.784820 4.870508 24 C 8.805681 8.377628 6.027151 4.829441 4.734097 25 C 10.207627 9.648545 7.301697 6.183474 5.979817 26 C 11.287402 10.867252 8.477801 7.327591 7.201591 27 C 12.582134 12.060290 9.680804 8.578691 8.381481 28 C 12.898007 12.167764 9.859075 8.844928 8.526487 29 C 11.974282 11.100912 8.875788 7.931890 7.532164 30 C 10.607813 9.796044 7.549415 6.561403 6.196311 31 C 14.299051 13.507589 11.220350 10.243125 9.890270 32 H 1.080205 3.134269 4.462015 4.884985 5.445581 33 H 3.149845 1.080283 2.876425 4.058213 4.417712 34 H 5.159897 5.480511 4.171684 2.768424 2.226753 35 H 7.442797 6.928807 6.316740 5.341911 3.790603 36 H 5.964014 4.894509 2.761026 2.186138 2.209831 37 H 9.275504 9.323647 7.023577 5.725039 5.841738 38 H 11.207881 10.977271 8.574445 7.378871 7.371718 39 H 13.433147 12.999553 10.595906 9.473805 9.322892 40 H 12.410126 11.385642 9.264084 8.416658 7.935088 41 H 9.934154 8.985720 6.838157 5.935216 5.485050 42 H 4.143907 2.666048 1.087416 2.175394 2.895870 43 H 3.893084 3.176900 1.093748 2.118360 3.545305 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417003 1.456644 0.000000 19 C 2.745497 2.359584 1.341819 0.000000 20 C 2.445132 2.738423 2.363640 1.328670 0.000000 21 C 2.636845 3.726744 4.044355 3.615701 2.649911 22 C 3.096290 4.133925 4.643085 4.572982 3.880858 23 C 4.720888 5.567129 6.299882 6.603955 6.139723 24 C 4.842210 5.577467 5.999970 6.180747 5.786141 25 C 6.106006 6.669108 6.902779 7.107991 6.858578 26 C 7.185165 7.737899 8.085656 8.398327 8.166424 27 C 8.394900 8.845557 9.060284 9.373962 9.231938 28 C 8.671113 9.022990 9.011757 9.237097 9.179137 29 C 7.810890 8.135530 7.976580 8.089726 8.045766 30 C 6.495086 6.917363 6.853981 6.941743 6.802489 31 C 10.039745 10.321086 10.226862 10.456635 10.465075 32 H 5.615727 6.273984 6.965427 6.537643 5.693943 33 H 5.520195 6.125623 6.004472 4.883260 3.866591 34 H 1.082885 2.109480 3.402499 3.827932 3.433468 35 H 3.300601 2.195954 1.088186 2.160645 3.330565 36 H 3.478982 4.380996 4.358243 3.684089 2.728059 37 H 5.538274 6.326320 7.149202 7.560734 7.142177 38 H 7.237303 7.864980 8.396617 8.771469 8.476427 39 H 9.261585 9.714324 10.001265 10.371633 10.229617 40 H 8.306246 8.542858 8.202843 8.235114 8.266025 41 H 5.936951 6.333158 6.118927 6.073005 5.935490 42 H 4.305291 5.242232 5.253478 4.230566 2.932790 43 H 4.676224 5.872479 6.281214 5.509624 4.187892 21 22 23 24 25 21 C 0.000000 22 C 1.477498 0.000000 23 C 3.888504 2.423183 0.000000 24 C 3.612673 2.216482 1.367977 0.000000 25 C 4.863657 3.586779 2.540223 1.475024 0.000000 26 C 6.096965 4.721659 3.025049 2.507425 1.400787 27 C 7.281541 5.973503 4.408044 3.778610 2.421871 28 C 7.448658 6.305940 5.209648 4.268504 2.793605 29 C 6.486089 5.516492 4.953245 3.763933 2.421399 30 C 5.124755 4.130389 3.771754 2.484805 1.400259 31 C 8.829758 7.726984 6.623952 5.706916 4.232029 32 H 6.321267 7.339907 9.052553 9.476314 10.909235 33 H 4.999080 6.449869 8.782975 8.595015 9.769478 34 H 2.969109 3.076949 4.280000 4.702917 6.054085 35 H 4.841465 5.243213 6.652609 6.263826 6.980927 36 H 1.085552 2.129282 4.483638 3.906577 4.937369 37 H 4.931064 3.482311 1.080018 2.211318 2.944253 38 H 6.291912 4.839917 2.725597 2.734140 2.161300 39 H 8.227200 6.869181 5.071901 4.655418 3.406645 40 H 6.949041 6.155158 5.896418 4.634513 3.406246 41 H 4.466363 3.729672 4.035410 2.673200 2.145412 42 H 2.752667 4.145306 6.481077 6.199408 7.341364 43 H 3.076927 4.101396 6.080557 6.112001 7.380331 26 27 28 29 30 26 C 0.000000 27 C 1.385672 0.000000 28 C 2.407897 1.399739 0.000000 29 C 2.788409 2.425805 1.398690 0.000000 30 C 2.414720 2.789891 2.408829 1.386850 0.000000 31 C 3.722492 2.455995 1.438424 2.456762 3.724449 32 H 11.926653 13.249828 13.639854 12.770226 11.392897 33 H 11.046784 12.169724 12.156938 11.016180 9.766981 34 H 6.987450 8.268105 8.716164 7.998728 6.666557 35 H 8.113503 8.972110 8.842216 7.824455 6.827674 36 H 6.256061 7.319409 7.302923 6.216855 4.927124 37 H 2.915004 4.248651 5.283881 5.309320 4.310867 38 H 1.084745 2.134019 3.386477 3.873055 3.402460 39 H 2.150016 1.084142 2.154836 3.406057 3.873998 40 H 3.872658 3.406126 2.153639 1.084280 2.150850 41 H 3.392405 3.873310 3.395481 2.149293 1.083501 42 H 8.599650 9.712941 9.737501 8.652875 7.386911 43 H 8.469417 9.681319 9.933169 9.029847 7.719501 31 32 33 34 35 31 C 0.000000 32 H 15.055107 0.000000 33 H 13.448044 4.165324 0.000000 34 H 10.114607 5.563347 6.090644 0.000000 35 H 9.972173 8.009850 6.995660 4.185517 0.000000 36 H 8.621990 6.890910 4.865841 3.979669 5.081303 37 H 6.626664 9.742633 9.760792 4.969190 7.443665 38 H 4.587942 11.772374 11.255552 6.879116 8.489686 39 H 2.672051 14.060938 13.148102 9.054227 9.897020 40 H 2.673185 13.251602 11.202724 8.614038 7.985197 41 H 4.603194 10.767475 8.885429 6.259205 6.130515 42 H 11.044950 5.193436 2.568768 4.792228 6.214377 43 H 11.292593 4.797473 3.535953 4.763995 7.282546 36 37 38 39 40 36 H 0.000000 37 H 5.557398 0.000000 38 H 6.605588 2.255761 0.000000 39 H 8.319027 4.703384 2.462610 0.000000 40 H 6.540146 6.331116 4.957270 4.297935 0.000000 41 H 4.123284 4.781321 4.293425 4.957436 2.486202 42 H 2.492696 7.489847 8.827603 10.680034 8.921168 43 H 3.226524 6.963426 8.498246 10.548725 9.471200 41 42 43 41 H 0.000000 42 H 6.570941 0.000000 43 H 7.095763 1.782422 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): 0.3255951 0.0636700 0.0617270 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 2864.6377147243 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92193.chk" B after Tr= -0.000197 0.000151 -0.000102 Rot= 1.000000 -0.000003 0.000000 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1497. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1938 29. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1497. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1850 687. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430634 A.U. after 5 cycles NFock= 5 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 -0.000003306 -0.000001415 -0.000001695 2 9 0.000003950 0.000000866 0.000002308 3 9 0.000002962 -0.000000714 -0.000001847 4 8 0.000000268 -0.000003836 -0.000004893 5 1 0.000001143 0.000001611 0.000004746 6 7 0.000004510 0.000004176 -0.000001473 7 7 0.000004070 -0.000004056 -0.000000191 8 7 -0.000000123 0.000008662 0.000002610 9 7 0.000001218 0.000002807 0.000000898 10 7 -0.000000112 -0.000000829 0.000003528 11 6 -0.000003245 0.000007133 0.000000905 12 6 -0.000003542 0.000000143 -0.000008860 13 6 0.000001848 0.000001359 -0.000002524 14 6 -0.000005145 0.000003183 0.000004528 15 6 0.000005850 0.000001944 -0.000006222 16 6 0.000002388 -0.000000428 0.000001100 17 6 -0.000008636 -0.000006622 -0.000002330 18 6 -0.000002912 0.000000402 0.000000726 19 6 0.000001214 0.000005776 0.000000566 20 6 -0.000009136 -0.000006825 0.000004506 21 6 0.000001623 0.000000905 0.000001162 22 6 0.000003047 0.000000809 0.000001853 23 6 0.000003714 -0.000006274 -0.000000418 24 6 -0.000000536 0.000000505 -0.000000051 25 6 -0.000000291 -0.000003241 -0.000001975 26 6 0.000000216 -0.000004216 0.000002459 27 6 0.000000046 -0.000005039 0.000000301 28 6 0.000000127 0.000001198 0.000004306 29 6 0.000001380 0.000000035 -0.000003190 30 6 0.000000168 0.000005596 0.000003001 31 6 0.000000072 -0.000005408 -0.000007484 32 1 0.000000892 0.000002230 0.000001973 33 1 -0.000001723 0.000000659 0.000000306 34 1 0.000001000 0.000000275 -0.000000022 35 1 -0.000003205 -0.000003633 -0.000000141 36 1 -0.000002108 -0.000000390 -0.000000084 37 1 0.000003263 0.000000547 0.000000257 38 1 0.000002487 0.000000006 0.000000714 39 1 0.000001980 -0.000001948 -0.000000537 40 1 -0.000001275 -0.000001527 -0.000000112 41 1 -0.000001504 -0.000001195 0.000001504 42 1 -0.000000782 0.000002392 -0.000000183 43 1 -0.000001855 0.000004375 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009136 RMS 0.000003197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006715 RMS 0.000001751 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= -2.08D-09 DEPred=-3.13D-09 R= 6.64D-01 Trust test= 6.64D-01 RLast= 8.57D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00162 0.00372 0.00964 0.01069 0.01183 Eigenvalues --- 0.01427 0.01453 0.01532 0.01735 0.01788 Eigenvalues --- 0.01823 0.01869 0.01899 0.02069 0.02093 Eigenvalues --- 0.02095 0.02146 0.02152 0.02182 0.02182 Eigenvalues --- 0.02206 0.02213 0.02215 0.02321 0.02385 Eigenvalues --- 0.02399 0.02449 0.02519 0.02531 0.02561 Eigenvalues --- 0.02626 0.02930 0.03263 0.03550 0.04654 Eigenvalues --- 0.05545 0.05767 0.05929 0.06569 0.07164 Eigenvalues --- 0.08241 0.09095 0.09211 0.11203 0.12800 Eigenvalues --- 0.13059 0.15528 0.15812 0.15950 0.15991 Eigenvalues --- 0.15999 0.16001 0.16008 0.16048 0.16115 Eigenvalues --- 0.16379 0.17687 0.18241 0.20364 0.21201 Eigenvalues --- 0.21980 0.22234 0.22854 0.23158 0.23435 Eigenvalues --- 0.23640 0.24095 0.24281 0.24608 0.24699 Eigenvalues --- 0.24993 0.25133 0.25953 0.26214 0.27526 Eigenvalues --- 0.29307 0.30026 0.30668 0.31142 0.33082 Eigenvalues --- 0.33398 0.34042 0.34388 0.34517 0.34908 Eigenvalues --- 0.35023 0.35165 0.35199 0.35294 0.35396 Eigenvalues --- 0.35434 0.35510 0.35569 0.35679 0.35883 Eigenvalues --- 0.35930 0.36081 0.38243 0.40688 0.42030 Eigenvalues --- 0.42485 0.43635 0.45714 0.46017 0.46494 Eigenvalues --- 0.46845 0.47654 0.48085 0.48832 0.50295 Eigenvalues --- 0.50922 0.51205 0.51884 0.52209 0.54599 Eigenvalues --- 0.55244 0.55552 0.57455 0.58662 0.61387 Eigenvalues --- 0.64233 0.70346 1.30048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.74833214D-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: 0.83679 0.16321 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29600 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 -0.00000 -0.00000 -0.00000 3.24046 R3 2.53229 -0.00001 -0.00000 -0.00001 -0.00001 2.53228 R4 2.55192 0.00000 -0.00000 0.00001 0.00001 2.55192 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60751 0.00000 0.00000 0.00000 0.00001 2.60752 R7 2.55942 0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49503 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55233 -0.00000 -0.00000 0.00000 0.00000 2.55233 R10 2.49669 -0.00000 -0.00000 0.00000 -0.00000 2.49669 R11 2.53698 0.00000 -0.00000 0.00000 0.00000 2.53698 R12 2.74779 0.00000 -0.00000 0.00000 0.00000 2.74779 R13 2.45646 0.00000 -0.00000 0.00000 0.00000 2.45646 R14 2.60287 0.00000 -0.00000 0.00000 0.00000 2.60288 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 -0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04144 R18 2.86560 0.00000 -0.00000 0.00001 0.00001 2.86561 R19 2.05492 0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 -0.00000 -0.00000 -0.00001 2.06688 R21 2.93630 -0.00001 -0.00001 -0.00002 -0.00003 2.93627 R22 2.78295 -0.00000 0.00000 0.00000 0.00000 2.78296 R23 2.80658 -0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78806 -0.00001 0.00000 -0.00001 -0.00001 2.78804 R25 2.97474 0.00000 0.00000 0.00001 0.00001 2.97475 R26 2.54359 0.00000 -0.00000 0.00000 0.00000 2.54359 R27 2.04636 -0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75266 0.00000 0.00000 0.00001 0.00001 2.75267 R29 2.53567 0.00000 -0.00000 -0.00000 -0.00000 2.53567 R30 2.05637 -0.00000 -0.00000 -0.00000 -0.00000 2.05637 R31 2.51082 0.00000 0.00000 -0.00000 0.00000 2.51082 R32 2.79207 0.00000 -0.00000 -0.00000 -0.00000 2.79206 R33 2.05140 -0.00000 -0.00000 -0.00000 -0.00000 2.05139 R34 2.58510 0.00000 0.00000 0.00000 0.00000 2.58510 R35 2.04094 -0.00000 -0.00000 -0.00000 -0.00000 2.04094 R36 2.78739 0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64710 0.00000 -0.00000 0.00000 0.00000 2.64711 R38 2.64611 0.00000 -0.00000 0.00001 0.00001 2.64611 R39 2.61854 -0.00000 0.00000 -0.00001 -0.00000 2.61854 R40 2.04987 -0.00000 -0.00000 -0.00000 -0.00000 2.04987 R41 2.64512 0.00000 -0.00000 0.00001 0.00000 2.64513 R42 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R43 2.64314 0.00000 0.00000 0.00000 0.00000 2.64314 R44 2.71823 -0.00001 0.00000 -0.00001 -0.00001 2.71822 R45 2.62077 -0.00000 0.00000 -0.00001 -0.00001 2.62076 R46 2.04899 -0.00000 -0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 -0.00000 0.00000 0.00000 1.55228 A2 1.87131 0.00000 -0.00000 0.00000 0.00000 1.87131 A3 1.79419 -0.00000 -0.00000 0.00000 -0.00000 1.79419 A4 1.79375 -0.00000 -0.00000 0.00000 0.00000 1.79375 A5 1.91067 -0.00000 -0.00000 -0.00001 -0.00001 1.91066 A6 2.09576 -0.00000 0.00000 -0.00001 -0.00001 2.09575 A7 2.27673 0.00000 -0.00000 0.00002 0.00001 2.27674 A8 1.95008 -0.00000 -0.00000 -0.00000 -0.00000 1.95008 A9 2.00047 0.00000 0.00000 -0.00000 0.00000 2.00047 A10 2.15810 -0.00000 -0.00000 0.00001 0.00001 2.15810 A11 2.12462 -0.00000 -0.00000 -0.00001 -0.00001 2.12461 A12 1.92568 0.00000 0.00000 0.00000 0.00001 1.92568 A13 2.21575 -0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14172 -0.00000 -0.00000 -0.00001 -0.00001 2.14171 A15 1.92686 0.00000 -0.00000 0.00001 0.00001 1.92687 A16 1.88681 -0.00000 -0.00000 -0.00000 -0.00000 1.88681 A17 1.90258 0.00000 0.00000 0.00001 0.00001 1.90259 A18 1.95966 -0.00000 -0.00000 -0.00000 -0.00001 1.95965 A19 1.87439 -0.00000 0.00000 -0.00001 -0.00000 1.87439 A20 1.91303 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97797 0.00000 -0.00000 0.00001 0.00001 1.97799 A22 2.01182 0.00000 0.00000 0.00000 0.00001 2.01183 A23 1.99997 -0.00000 0.00000 0.00000 0.00000 1.99997 A24 2.11909 -0.00001 -0.00000 -0.00002 -0.00002 2.11907 A25 2.10534 -0.00000 -0.00000 -0.00001 -0.00001 2.10533 A26 2.03692 0.00000 0.00001 0.00002 0.00002 2.03695 A27 2.14561 -0.00000 0.00000 0.00001 0.00001 2.14562 A28 1.94360 0.00000 -0.00000 -0.00001 -0.00001 1.94359 A29 2.07751 -0.00000 -0.00000 -0.00001 -0.00001 2.07749 A30 2.10557 -0.00000 -0.00000 -0.00000 -0.00001 2.10557 A31 2.10126 0.00000 -0.00000 -0.00000 -0.00000 2.10126 A32 2.08428 -0.00000 -0.00000 0.00000 -0.00000 2.08428 A33 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A34 2.11202 0.00000 0.00000 0.00001 0.00001 2.11203 A35 2.07475 -0.00000 0.00000 -0.00001 -0.00001 2.07474 A36 2.07906 -0.00000 -0.00000 0.00000 -0.00000 2.07906 A37 2.00523 0.00000 0.00000 -0.00000 -0.00000 2.00523 A38 2.06949 -0.00000 -0.00000 -0.00001 -0.00001 2.06949 A39 2.18532 0.00000 0.00000 0.00001 0.00002 2.18534 A40 2.17339 -0.00000 -0.00000 -0.00000 -0.00000 2.17339 A41 2.06392 -0.00001 -0.00000 -0.00000 -0.00000 2.06391 A42 2.13775 0.00000 0.00000 0.00000 0.00000 2.13775 A43 2.07008 0.00000 -0.00000 -0.00000 -0.00000 2.07008 A44 2.18258 0.00000 0.00000 -0.00000 -0.00000 2.18258 A45 2.03518 -0.00000 0.00000 0.00001 0.00001 2.03519 A46 2.13595 0.00000 -0.00000 0.00001 0.00001 2.13596 A47 1.93799 -0.00000 0.00000 0.00001 0.00001 1.93800 A48 1.94496 -0.00000 0.00000 -0.00001 -0.00001 1.94495 A49 1.99344 0.00000 0.00000 -0.00000 0.00000 1.99344 A50 2.19265 -0.00000 -0.00000 -0.00000 -0.00000 2.19265 A51 2.09703 -0.00000 -0.00000 0.00000 0.00000 2.09703 A52 1.93297 0.00000 0.00000 -0.00000 -0.00000 1.93296 A53 2.10197 0.00000 -0.00000 0.00001 0.00001 2.10197 A54 2.24824 -0.00000 -0.00000 -0.00000 -0.00000 2.24824 A55 1.99591 0.00000 -0.00000 0.00000 0.00000 1.99592 A56 2.07779 0.00000 -0.00000 0.00000 0.00000 2.07779 A57 2.20945 -0.00000 0.00000 -0.00001 -0.00000 2.20945 A58 2.11777 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0.00000 -0.00000 -0.00000 -0.00001 0.01832 D91 0.00746 0.00000 -0.00000 0.00000 0.00000 0.00746 D92 -3.12398 0.00000 -0.00000 0.00000 -0.00000 -3.12398 D93 3.13493 0.00000 0.00000 0.00000 0.00000 3.13493 D94 -0.00543 0.00000 0.00000 0.00000 0.00000 -0.00543 D95 -0.00597 -0.00000 0.00000 -0.00000 -0.00000 -0.00597 D96 3.13686 -0.00000 0.00000 -0.00000 -0.00000 3.13685 D97 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D98 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D99 3.12773 -0.00000 0.00000 0.00000 0.00000 3.12774 D100 -0.00895 -0.00000 0.00000 0.00000 0.00000 -0.00895 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14007 -0.00000 -0.00000 0.00000 0.00000 -3.14007 D103 3.13536 -0.00000 0.00000 -0.00000 -0.00000 3.13536 D104 -0.00335 -0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00282 0.00000 -0.00000 0.00000 0.00000 0.00282 D106 -3.14003 0.00000 -0.00000 0.00000 0.00000 -3.14003 D107 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14123 -0.00000 -0.00000 0.00000 0.00000 3.14123 D111 -3.13943 0.00000 -0.00000 0.00000 0.00000 -3.13943 D112 0.00091 0.00000 -0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000354 0.000006 NO RMS Displacement 0.000086 0.000004 NO Predicted change in Energy=-1.358006D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.583196 5.331087 7.264252 2 9 0 -1.126021 7.964755 3.820407 3 9 0 3.877021 9.621363 3.831996 4 8 0 3.100157 5.639923 4.899427 5 1 0 3.275065 5.389011 3.970547 6 7 0 5.296505 7.400630 0.961235 7 7 0 4.415863 5.999873 2.488680 8 7 0 4.967681 7.072113 3.096970 9 7 0 2.037286 7.549105 8.475045 10 7 0 -0.334903 9.377445 15.478797 11 6 0 4.635228 6.244929 1.209082 12 6 0 5.483626 7.895743 2.170807 13 6 0 4.926160 7.189561 4.545693 14 6 0 3.519142 6.945286 5.055738 15 6 0 2.407048 8.020716 4.910755 16 6 0 1.047514 7.532712 4.565386 17 6 0 0.103290 8.392198 4.139396 18 6 0 0.339689 9.824083 4.264505 19 6 0 1.628781 10.191253 4.202026 20 6 0 2.656093 9.361216 4.347060 21 6 0 3.043587 7.598244 6.287108 22 6 0 2.260780 6.935927 7.350849 23 6 0 0.957041 5.544602 8.846277 24 6 0 1.298869 6.773291 9.341092 25 6 0 0.947384 7.316155 10.666781 26 6 0 0.338290 6.517316 11.643034 27 6 0 0.004807 7.043129 12.880932 28 6 0 0.283734 8.385979 13.160626 29 6 0 0.897240 9.192476 12.196513 30 6 0 1.225348 8.656846 10.960071 31 6 0 -0.058938 8.935665 14.444943 32 1 0 4.306047 5.566032 0.436051 33 1 0 5.967484 8.828041 2.423217 34 1 0 0.817195 6.479994 4.672057 35 1 0 -0.478148 10.459353 4.598754 36 1 0 3.666369 8.391689 6.688362 37 1 0 0.375973 4.763942 9.314642 38 1 0 0.129221 5.472049 11.442094 39 1 0 -0.465621 6.422070 13.634820 40 1 0 1.111545 10.231419 12.420862 41 1 0 1.700563 9.271115 10.204548 42 1 0 5.297161 8.175455 4.815594 43 1 0 5.570649 6.422209 4.983966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112352 0.000000 3 F 5.953863 5.270191 0.000000 4 O 2.826473 4.942642 4.194614 0.000000 5 H 3.703279 5.101624 4.277190 0.977940 0.000000 6 N 7.602611 7.052797 3.897160 4.840804 4.145936 7 N 5.592617 6.028826 3.900005 2.769900 1.967359 8 N 5.643771 6.201079 2.868532 2.964399 2.541833 9 N 2.567454 5.643132 5.407105 4.190432 5.146709 10 N 9.355793 11.770285 12.387404 11.734214 12.703515 11 C 6.842155 6.555060 4.342218 4.042415 3.195047 12 C 6.908979 6.812736 2.884180 4.267905 3.794800 13 C 4.692536 6.144580 2.742939 2.420907 2.509759 14 C 3.351278 4.913543 2.964289 1.379839 1.912906 15 C 3.667667 3.697914 2.426235 2.479658 2.926315 16 C 3.523916 2.337929 3.592553 2.812041 3.148218 17 C 4.617927 1.340025 3.980752 4.139309 4.371247 18 C 5.543628 2.408865 3.569436 5.052772 5.326604 19 C 5.744608 3.562564 2.348676 4.833831 5.081866 20 C 5.089504 4.065938 1.350420 3.788182 4.037735 21 C 2.868372 4.858454 3.288646 2.400809 3.209478 22 C 1.744171 4.999294 4.712338 2.897180 3.853332 23 C 1.714777 5.954466 7.091493 4.492178 5.400943 24 C 2.544416 6.146352 6.716287 4.925195 5.887643 25 C 3.990232 7.182794 7.785310 6.380170 7.346533 26 C 4.704324 8.089054 9.119761 7.339889 8.292453 27 C 6.080254 9.177215 10.174702 8.674941 9.634607 28 C 6.766697 9.455397 10.072796 9.149889 10.118668 29 C 6.301433 8.704025 8.889780 8.409575 9.369468 30 C 4.984758 7.548691 7.666233 7.024824 7.983329 31 C 8.200726 10.722038 11.340044 10.581053 11.550208 32 H 7.354825 6.834845 5.306808 4.623998 3.686044 33 H 7.408528 7.281155 2.642736 4.951492 4.633603 34 H 2.937043 2.589578 4.465023 2.443222 2.779116 35 H 6.136215 2.692319 4.500849 6.010123 6.339529 36 H 3.746805 5.601290 3.116938 3.330631 4.068872 37 H 2.446046 6.533591 8.118576 5.261430 6.111857 38 H 4.425864 8.116609 9.443326 7.187569 8.107234 39 H 6.780268 9.956843 11.188806 9.467504 10.414323 40 H 7.129259 9.171275 9.043707 9.033737 9.976851 41 H 4.917615 7.103057 6.743075 6.579417 7.510830 42 H 5.280141 6.503234 2.252757 3.356006 3.545031 43 H 4.721233 6.969843 3.798684 2.592769 2.713710 6 7 8 9 10 6 N 0.000000 7 N 2.251830 0.000000 8 N 2.185729 1.350636 0.000000 9 N 8.191575 6.625279 6.143161 0.000000 10 N 15.696502 14.238009 13.665343 7.617260 0.000000 11 C 1.354385 1.321190 2.087792 7.825880 15.431773 12 C 1.320309 2.198973 1.342514 7.193110 14.599771 13 C 3.609716 2.430445 1.454069 4.890263 12.328762 14 C 4.486793 2.878837 2.439492 3.775203 11.375817 15 C 4.932766 3.739732 3.278186 3.614319 11.001932 16 C 5.573265 4.243593 4.211426 4.033033 11.154221 17 C 6.168743 5.200612 5.146996 4.821722 11.390555 18 C 6.430765 5.864583 5.509518 5.077993 11.243439 19 C 5.634048 5.317052 4.700897 5.040488 11.475361 20 C 4.720115 4.224807 3.485134 4.550487 11.526573 21 C 5.786157 4.343499 3.762437 2.408761 9.953236 22 C 7.089340 5.400118 5.043942 1.299905 8.874802 23 C 9.189650 7.251880 7.174472 2.307114 7.768534 24 C 9.305732 7.567653 7.248347 1.377383 6.864565 25 C 10.635771 8.980216 8.574636 2.458833 5.389682 26 C 11.809529 10.034767 9.735208 3.739964 4.831832 27 C 13.046419 11.337755 10.970728 4.878403 3.509037 28 C 13.225881 11.690099 11.177780 5.072471 2.596080 29 C 12.198185 10.808120 10.191473 4.224890 3.510808 30 C 10.868722 9.434159 8.851260 2.839311 4.834514 31 C 14.589293 13.099425 12.550546 6.477374 1.157662 32 H 2.150017 2.100849 3.128343 8.585178 16.197207 33 H 2.150606 3.226506 2.129984 7.328490 14.507588 34 H 5.889141 4.236516 4.478620 4.134530 11.247585 35 H 7.478900 6.949152 6.586790 5.461006 10.934641 36 H 6.036517 4.890793 4.041385 2.560487 9.708431 37 H 10.047048 8.027577 8.066652 3.349928 7.732177 38 H 11.843507 9.940700 9.778139 4.093684 5.635822 39 H 13.956340 12.175532 11.873904 5.844487 3.485911 40 H 12.523989 11.290382 10.572888 4.860172 3.488904 41 H 10.092985 8.809569 8.125721 2.463713 5.654390 42 H 3.931468 3.305204 2.068717 4.940716 12.118944 43 H 4.149075 2.781789 2.084874 5.093347 12.399615 11 12 13 14 15 11 C 0.000000 12 C 2.090426 0.000000 13 C 3.479934 2.539595 0.000000 14 C 4.066068 3.617373 1.516415 0.000000 15 C 4.671251 4.121682 2.677688 1.553809 0.000000 16 C 5.078863 5.054196 3.893846 2.587366 1.485180 17 C 5.808267 5.750637 4.987132 3.821163 2.457701 18 C 6.371625 5.878959 5.296743 4.361473 2.818465 19 C 5.793954 4.924941 4.472244 3.852089 2.412308 20 C 4.845113 3.857283 3.147816 2.661540 1.475370 21 C 5.491004 4.794395 2.596849 1.472677 1.574170 22 C 6.620935 6.175825 3.877819 2.617460 2.674363 23 C 8.505660 8.401174 6.079047 4.784816 4.870523 24 C 8.805682 8.377653 6.027136 4.829436 4.734132 25 C 10.207634 9.648574 7.301671 6.183469 5.979871 26 C 11.287392 10.867273 8.477778 7.327581 7.201635 27 C 12.582129 12.060314 9.680772 8.578681 8.381536 28 C 12.898022 12.167798 9.859036 8.844923 8.526561 29 C 11.974315 11.100957 8.875748 7.931891 7.532252 30 C 10.607847 9.796090 7.549383 6.561408 6.196394 31 C 14.299065 13.507622 11.220304 10.243116 9.890346 32 H 1.080203 3.134266 4.462012 4.884985 5.445608 33 H 3.149840 1.080282 2.876435 4.058240 4.417729 34 H 5.159925 5.480526 4.171695 2.768434 2.226753 35 H 7.442973 6.928908 6.316715 5.341894 3.790600 36 H 5.964040 4.894557 2.761017 2.186142 2.209841 37 H 9.275488 9.323662 7.023582 5.725036 5.841751 38 H 11.207853 10.977281 8.574428 7.378857 7.371742 39 H 13.433130 12.999570 10.595875 9.473792 9.322939 40 H 12.410175 11.385697 9.264041 8.416664 7.935190 41 H 9.934207 8.985778 6.838127 5.935229 5.485149 42 H 4.143913 2.666066 1.087417 2.175393 2.895816 43 H 3.893095 3.176906 1.093745 2.118358 3.545273 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745496 2.359586 1.341819 0.000000 20 C 2.445122 2.738416 2.363639 1.328670 0.000000 21 C 2.636841 3.726711 4.044298 3.615652 2.649906 22 C 3.096284 4.133875 4.643012 4.572927 3.880856 23 C 4.720889 5.567084 6.299819 6.603914 6.139729 24 C 4.842237 5.577446 5.999924 6.180720 5.786170 25 C 6.106058 6.669117 6.902763 7.107992 6.858632 26 C 7.185202 7.737893 8.085630 8.398321 8.166469 27 C 8.394952 8.845571 9.060280 9.373974 9.231999 28 C 8.671192 9.023036 9.011784 9.237136 9.179222 29 C 7.810986 8.135597 7.976625 8.089780 8.045865 30 C 6.495175 6.917417 6.854010 6.941782 6.802579 31 C 10.039828 10.321142 10.226901 10.456684 10.465167 32 H 5.615806 6.274165 6.965634 6.537812 5.694011 33 H 5.520224 6.125683 6.004541 4.883324 3.866621 34 H 1.082884 2.109482 3.402505 3.827930 3.433454 35 H 3.300604 2.195953 1.088185 2.160653 3.330573 36 H 3.478976 4.380954 4.358169 3.684028 2.728064 37 H 5.538274 6.326276 7.149142 7.560693 7.142180 38 H 7.237313 7.864944 8.396564 8.771440 8.476450 39 H 9.261627 9.714327 10.001251 10.371638 10.229670 40 H 8.306360 8.542949 8.202917 8.235193 8.266145 41 H 5.937059 6.333233 6.118976 6.073062 5.935598 42 H 4.305255 5.242186 5.253399 4.230475 2.932711 43 H 4.676236 5.872493 6.281188 5.509578 4.187846 21 22 23 24 25 21 C 0.000000 22 C 1.477497 0.000000 23 C 3.888505 2.423185 0.000000 24 C 3.612673 2.216481 1.367978 0.000000 25 C 4.863660 3.586780 2.540222 1.475024 0.000000 26 C 6.096966 4.721658 3.025041 2.507424 1.400789 27 C 7.281542 5.973501 4.408035 3.778608 2.421870 28 C 7.448662 6.305939 5.209642 4.268501 2.793603 29 C 6.486097 5.516495 4.953245 3.763933 2.421399 30 C 5.124765 4.130395 3.771761 2.484810 1.400263 31 C 8.829758 7.726979 6.623940 5.706908 4.232021 32 H 6.321278 7.339903 9.052525 9.476305 10.909234 33 H 4.999122 6.449907 8.783007 8.595054 9.769522 34 H 2.969123 3.076969 4.280026 4.702968 6.054158 35 H 4.841394 5.243118 6.652518 6.263753 6.980887 36 H 1.085549 2.129275 4.483632 3.906564 4.937355 37 H 4.931065 3.482313 1.080017 2.211316 2.944245 38 H 6.291909 4.839914 2.725585 2.734139 2.161301 39 H 8.227199 6.869178 5.071889 4.655414 3.406644 40 H 6.949053 6.155163 5.896421 4.634514 3.406246 41 H 4.466380 3.729684 4.035421 2.673208 2.145416 42 H 2.752656 4.145305 6.481082 6.199397 7.341345 43 H 3.076895 4.101375 6.080545 6.111948 7.380252 26 27 28 29 30 26 C 0.000000 27 C 1.385669 0.000000 28 C 2.407896 1.399742 0.000000 29 C 2.788412 2.425810 1.398692 0.000000 30 C 2.414726 2.789894 2.408827 1.386846 0.000000 31 C 3.722485 2.455990 1.438419 2.456759 3.724441 32 H 11.926631 13.249813 13.639865 12.770260 11.392930 33 H 11.046823 12.169767 12.156989 11.016239 9.767039 34 H 6.987507 8.268174 8.716258 7.998837 6.666663 35 H 8.113453 8.972084 8.842228 7.824488 6.827685 36 H 6.256050 7.319396 7.302906 6.216837 4.927107 37 H 2.914987 4.248632 5.283867 5.309313 4.310867 38 H 1.084743 2.134015 3.386475 3.873057 3.402465 39 H 2.150013 1.084142 2.154839 3.406062 3.874000 40 H 3.872661 3.406131 2.153641 1.084280 2.150846 41 H 3.392409 3.873311 3.395477 2.149288 1.083499 42 H 8.599637 9.712921 9.737470 8.652838 7.386880 43 H 8.469346 9.681230 9.933058 9.029727 7.719397 31 32 33 34 35 31 C 0.000000 32 H 15.055118 0.000000 33 H 13.448094 4.165321 0.000000 34 H 10.114703 5.563377 6.090655 0.000000 35 H 9.972201 8.010069 6.995735 4.185521 0.000000 36 H 8.621970 6.890931 4.865902 3.979680 5.081212 37 H 6.626643 9.742598 9.760821 4.969216 7.443576 38 H 4.587934 11.772328 11.255582 6.879147 8.489605 39 H 2.672049 14.060908 13.148139 9.054285 9.896984 40 H 2.673184 13.251655 11.202790 8.614162 7.985264 41 H 4.603186 10.767531 8.885496 6.259325 6.130548 42 H 11.044911 5.193438 2.568788 4.792210 6.214290 43 H 11.292467 4.797477 3.535949 4.764027 7.282504 36 37 38 39 40 36 H 0.000000 37 H 5.557392 0.000000 38 H 6.605579 2.255738 0.000000 39 H 8.319015 4.703361 2.462605 0.000000 40 H 6.540128 6.331111 4.957272 4.297939 0.000000 41 H 4.123269 4.781326 4.293429 4.957436 2.486196 42 H 2.492689 7.489856 8.827599 10.680016 8.921124 43 H 3.226469 6.963424 8.498198 10.548641 9.471067 41 42 43 41 H 0.000000 42 H 6.570906 0.000000 43 H 7.095654 1.782419 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): 0.3255930 0.0636697 0.0617267 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 2864.6362717667 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92193.chk" B after Tr= -0.000135 0.000057 -0.000040 Rot= 1.000000 -0.000001 -0.000001 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1766. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2622 644. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1766. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3329 327. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 5 cycles NFock= 5 Conv=0.45D-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 -0.000002257 -0.000000205 2 9 0.000001380 -0.000000993 0.000001088 3 9 -0.000000093 0.000001725 -0.000001021 4 8 0.000001246 -0.000000986 -0.000002951 5 1 0.000001314 0.000001591 0.000003459 6 7 -0.000000084 0.000006166 -0.000002009 7 7 0.000000422 -0.000001582 -0.000000290 8 7 -0.000000102 0.000005085 0.000000087 9 7 0.000000647 0.000000883 0.000000815 10 7 0.000000453 -0.000001824 0.000002197 11 6 0.000001455 0.000003453 0.000003356 12 6 -0.000000550 -0.000000284 -0.000004656 13 6 0.000000586 0.000001113 -0.000001186 14 6 -0.000002505 0.000001871 0.000001140 15 6 0.000002267 0.000000685 -0.000003525 16 6 0.000000581 0.000000116 0.000000746 17 6 -0.000004601 -0.000003761 -0.000000465 18 6 -0.000002021 -0.000001318 0.000000588 19 6 0.000000183 0.000004411 -0.000000663 20 6 -0.000006289 -0.000003678 0.000002963 21 6 0.000000573 0.000000070 0.000000235 22 6 0.000001135 0.000000778 0.000000894 23 6 0.000001721 -0.000002038 -0.000001776 24 6 0.000001410 -0.000000359 0.000000832 25 6 0.000000524 -0.000001496 -0.000000665 26 6 0.000001302 -0.000002628 -0.000000085 27 6 0.000000493 -0.000002112 0.000001369 28 6 0.000000820 -0.000001568 0.000001884 29 6 0.000000129 -0.000000202 -0.000000579 30 6 -0.000000561 0.000000461 0.000000573 31 6 -0.000001568 -0.000002462 -0.000003070 32 1 0.000000620 0.000002038 0.000000622 33 1 -0.000001527 0.000002120 0.000000037 34 1 0.000000678 -0.000000393 -0.000000069 35 1 -0.000002718 -0.000002715 0.000000160 36 1 -0.000001336 0.000000740 -0.000000031 37 1 0.000002434 -0.000000312 0.000000179 38 1 0.000002395 -0.000000960 0.000000388 39 1 0.000001844 -0.000001918 -0.000000024 40 1 -0.000001320 -0.000001361 0.000000190 41 1 -0.000000953 -0.000000758 0.000000375 42 1 -0.000000703 0.000001832 -0.000000110 43 1 -0.000000097 0.000002824 -0.000000798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006289 RMS 0.000001874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003649 RMS 0.000000817 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= -1.52D-09 DEPred=-1.36D-09 R= 1.12D+00 Trust test= 1.12D+00 RLast= 4.34D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00227 0.00322 0.00881 0.01069 0.01174 Eigenvalues --- 0.01401 0.01453 0.01528 0.01729 0.01788 Eigenvalues --- 0.01807 0.01879 0.01894 0.02042 0.02088 Eigenvalues --- 0.02095 0.02146 0.02152 0.02181 0.02183 Eigenvalues --- 0.02206 0.02212 0.02214 0.02328 0.02384 Eigenvalues --- 0.02404 0.02495 0.02528 0.02560 0.02620 Eigenvalues --- 0.02772 0.02933 0.03325 0.03994 0.04748 Eigenvalues --- 0.05456 0.05795 0.05927 0.06867 0.07296 Eigenvalues --- 0.08288 0.09079 0.09217 0.11064 0.12902 Eigenvalues --- 0.13019 0.14728 0.15805 0.15942 0.15978 Eigenvalues --- 0.15996 0.16001 0.16001 0.16009 0.16097 Eigenvalues --- 0.16431 0.17642 0.17825 0.20322 0.21193 Eigenvalues --- 0.21981 0.22221 0.22628 0.22945 0.23383 Eigenvalues --- 0.23698 0.24018 0.24301 0.24661 0.24704 Eigenvalues --- 0.24987 0.25174 0.25845 0.26057 0.27778 Eigenvalues --- 0.29350 0.29981 0.30776 0.31314 0.33128 Eigenvalues --- 0.33373 0.34261 0.34408 0.34537 0.34898 Eigenvalues --- 0.35029 0.35155 0.35205 0.35298 0.35376 Eigenvalues --- 0.35434 0.35467 0.35632 0.35674 0.35827 Eigenvalues --- 0.35938 0.36025 0.38093 0.40002 0.41946 Eigenvalues --- 0.42484 0.43381 0.45679 0.45884 0.46251 Eigenvalues --- 0.46783 0.47670 0.48140 0.49111 0.49517 Eigenvalues --- 0.50511 0.51871 0.51957 0.52552 0.54331 Eigenvalues --- 0.55042 0.55590 0.57387 0.58645 0.61216 Eigenvalues --- 0.64285 0.67573 1.29674 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.61398523D-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. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.33296 0.03750 -0.37045 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 -0.00001 0.00001 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53228 -0.00000 -0.00000 -0.00001 -0.00001 2.53227 R4 2.55192 0.00000 0.00000 0.00000 0.00001 2.55193 R5 1.84804 -0.00000 0.00001 -0.00001 -0.00000 1.84804 R6 2.60752 0.00000 -0.00000 0.00000 -0.00000 2.60752 R7 2.55942 0.00000 -0.00000 0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 -0.00000 -0.00000 -0.00000 2.49502 R9 2.55233 -0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49669 -0.00000 0.00000 -0.00000 -0.00000 2.49669 R11 2.53698 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45646 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 -0.00000 0.00000 -0.00000 0.00000 2.60288 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 -0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04144 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R18 2.86561 0.00000 0.00000 0.00000 0.00001 2.86562 R19 2.05492 -0.00000 -0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 -0.00000 -0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 -0.00000 0.00001 -0.00001 0.00000 2.93628 R22 2.78296 -0.00000 -0.00000 -0.00000 -0.00001 2.78295 R23 2.80658 -0.00000 -0.00000 -0.00000 -0.00001 2.80658 R24 2.78804 -0.00000 -0.00000 -0.00001 -0.00001 2.78803 R25 2.97475 0.00000 -0.00000 0.00001 0.00001 2.97476 R26 2.54359 0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 -0.00000 -0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 0.00000 -0.00000 0.00000 -0.00000 2.75267 R29 2.53567 0.00000 0.00000 0.00001 0.00001 2.53568 R30 2.05637 -0.00000 -0.00000 -0.00000 -0.00000 2.05637 R31 2.51082 0.00000 -0.00000 0.00000 0.00000 2.51083 R32 2.79206 0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 -0.00000 -0.00000 -0.00000 -0.00000 2.05139 R34 2.58510 0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04094 -0.00000 -0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 0.00000 -0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64611 0.00000 0.00000 0.00000 0.00001 2.64612 R39 2.61854 0.00000 -0.00000 0.00000 -0.00000 2.61853 R40 2.04987 -0.00000 -0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 0.00000 0.00000 -0.00000 0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64314 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71822 -0.00000 -0.00000 -0.00000 -0.00001 2.71821 R45 2.62076 -0.00000 -0.00000 -0.00000 -0.00000 2.62075 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 -0.00000 -0.00000 -0.00000 -0.00000 2.04751 A1 1.55228 -0.00000 0.00001 -0.00000 0.00000 1.55228 A2 1.87131 -0.00000 0.00000 -0.00000 -0.00000 1.87131 A3 1.79419 -0.00000 0.00001 -0.00001 -0.00000 1.79418 A4 1.79375 -0.00000 0.00000 -0.00001 -0.00000 1.79374 A5 1.91066 -0.00000 -0.00000 0.00000 -0.00000 1.91066 A6 2.09575 -0.00000 -0.00001 -0.00001 -0.00001 2.09574 A7 2.27674 0.00000 0.00001 0.00001 0.00002 2.27676 A8 1.95008 -0.00000 -0.00000 -0.00000 -0.00000 1.95007 A9 2.00047 0.00000 -0.00000 0.00001 0.00001 2.00047 A10 2.15810 -0.00000 0.00001 -0.00000 0.00000 2.15811 A11 2.12461 -0.00000 -0.00000 -0.00001 -0.00001 2.12460 A12 1.92568 0.00000 -0.00000 0.00001 0.00000 1.92569 A13 2.21575 -0.00000 -0.00000 0.00000 0.00000 2.21575 A14 2.14171 -0.00000 0.00000 -0.00001 -0.00001 2.14171 A15 1.92687 0.00000 0.00000 0.00000 0.00001 1.92687 A16 1.88681 -0.00000 0.00000 0.00000 0.00000 1.88681 A17 1.90259 -0.00000 0.00000 -0.00000 0.00000 1.90259 A18 1.95965 -0.00000 0.00000 -0.00001 -0.00000 1.95965 A19 1.87439 -0.00000 -0.00001 0.00000 -0.00001 1.87438 A20 1.91302 0.00000 -0.00000 0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00001 1.97799 A22 2.01183 0.00000 -0.00001 0.00001 0.00000 2.01183 A23 1.99997 -0.00000 -0.00000 -0.00000 -0.00000 1.99997 A24 2.11907 -0.00000 0.00000 -0.00001 -0.00001 2.11906 A25 2.10533 -0.00000 -0.00000 0.00000 -0.00000 2.10532 A26 2.03695 0.00000 -0.00001 0.00001 0.00000 2.03695 A27 2.14562 0.00000 0.00000 0.00001 0.00001 2.14563 A28 1.94359 -0.00000 0.00000 0.00000 0.00000 1.94359 A29 2.07749 0.00000 0.00000 -0.00000 -0.00000 2.07749 A30 2.10557 0.00000 0.00000 -0.00001 -0.00000 2.10556 A31 2.10126 0.00000 -0.00000 0.00000 0.00000 2.10126 A32 2.08428 -0.00000 0.00000 -0.00000 0.00000 2.08429 A33 2.09755 -0.00000 -0.00000 0.00000 -0.00000 2.09755 A34 2.11203 0.00000 0.00000 0.00000 0.00000 2.11204 A35 2.07474 -0.00000 -0.00000 -0.00000 -0.00001 2.07474 A36 2.07906 -0.00000 0.00000 -0.00000 0.00000 2.07906 A37 2.00523 0.00000 -0.00000 0.00001 0.00001 2.00524 A38 2.06949 -0.00000 0.00000 -0.00001 -0.00001 2.06947 A39 2.18534 0.00000 0.00000 0.00000 0.00001 2.18534 A40 2.17339 -0.00000 0.00000 -0.00002 -0.00002 2.17337 A41 2.06391 -0.00000 0.00000 -0.00001 -0.00001 2.06390 A42 2.13775 -0.00000 -0.00000 -0.00001 -0.00001 2.13774 A43 2.07008 0.00000 -0.00000 0.00002 0.00002 2.07010 A44 2.18258 0.00000 -0.00001 0.00000 -0.00000 2.18258 A45 2.03519 0.00000 -0.00000 0.00000 0.00000 2.03519 A46 2.13596 0.00000 0.00001 0.00000 0.00001 2.13597 A47 1.93800 -0.00000 0.00000 -0.00000 -0.00000 1.93800 A48 1.94495 -0.00000 -0.00000 -0.00000 -0.00001 1.94494 A49 1.99344 0.00000 -0.00000 0.00000 0.00000 1.99344 A50 2.19265 -0.00000 -0.00000 -0.00000 -0.00000 2.19265 A51 2.09703 -0.00000 0.00000 -0.00000 0.00000 2.09704 A52 1.93296 0.00000 -0.00001 0.00000 -0.00000 1.93296 A53 2.10197 0.00000 0.00000 0.00000 0.00001 2.10198 A54 2.24824 -0.00000 0.00000 -0.00001 -0.00001 2.24823 A55 1.99592 0.00000 0.00000 -0.00000 0.00000 1.99592 A56 2.07779 0.00000 0.00000 0.00000 0.00000 2.07780 A57 2.20945 -0.00000 -0.00001 0.00000 -0.00001 2.20944 A58 2.11777 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0.00000 0.00001 0.00001 0.01833 D91 0.00746 0.00000 0.00000 0.00000 0.00001 0.00747 D92 -3.12398 0.00000 0.00000 0.00001 0.00001 -3.12396 D93 3.13493 -0.00000 -0.00000 -0.00000 -0.00001 3.13492 D94 -0.00543 -0.00000 -0.00000 -0.00000 -0.00000 -0.00543 D95 -0.00597 -0.00000 -0.00000 -0.00000 -0.00001 -0.00598 D96 3.13685 -0.00000 -0.00000 -0.00000 -0.00000 3.13685 D97 -0.00383 -0.00000 -0.00000 -0.00000 -0.00000 -0.00383 D98 -3.14051 -0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12774 -0.00000 -0.00000 -0.00001 -0.00001 3.12773 D100 -0.00895 -0.00000 -0.00000 -0.00000 -0.00001 -0.00895 D101 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D103 3.13536 -0.00000 -0.00000 -0.00000 -0.00001 3.13535 D104 -0.00335 -0.00000 0.00000 -0.00000 -0.00000 -0.00335 D105 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 D108 -0.00132 0.00000 -0.00000 0.00000 -0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14123 -0.00000 0.00000 -0.00000 0.00000 3.14123 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000338 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-6.542800D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.583070 5.331150 7.264209 2 9 0 -1.126009 7.964803 3.820299 3 9 0 3.877047 9.621361 3.832009 4 8 0 3.100127 5.639934 4.899442 5 1 0 3.275104 5.388993 3.970585 6 7 0 5.296488 7.400600 0.961257 7 7 0 4.415969 5.999798 2.488736 8 7 0 4.967703 7.072097 3.097002 9 7 0 2.037270 7.549122 8.475050 10 7 0 -0.334777 9.377365 15.478872 11 6 0 4.635303 6.244853 1.209133 12 6 0 5.483599 7.895738 2.170818 13 6 0 4.926147 7.189567 4.545722 14 6 0 3.519116 6.945297 5.055746 15 6 0 2.407033 8.020735 4.910725 16 6 0 1.047505 7.532741 4.565336 17 6 0 0.103298 8.392231 4.139310 18 6 0 0.339706 9.824115 4.264403 19 6 0 1.628804 10.191287 4.201968 20 6 0 2.656095 9.361227 4.347036 21 6 0 3.043543 7.598268 6.287098 22 6 0 2.260721 6.935961 7.350835 23 6 0 0.956936 5.544655 8.846242 24 6 0 1.298831 6.773315 9.341085 25 6 0 0.947380 7.316157 10.666793 26 6 0 0.338376 6.517280 11.643072 27 6 0 0.004915 7.043072 12.880983 28 6 0 0.283779 8.385940 13.160665 29 6 0 0.897200 9.192474 12.196528 30 6 0 1.225285 8.656866 10.960074 31 6 0 -0.058870 8.935602 14.444995 32 1 0 4.306160 5.565917 0.436121 33 1 0 5.967402 8.828067 2.423210 34 1 0 0.817171 6.480029 4.672019 35 1 0 -0.478151 10.459391 4.598592 36 1 0 3.666319 8.391711 6.688359 37 1 0 0.375827 4.764020 9.314594 38 1 0 0.129367 5.472001 11.442141 39 1 0 -0.465442 6.421986 13.634892 40 1 0 1.111455 10.231429 12.420870 41 1 0 1.700434 9.271162 10.204533 42 1 0 5.297143 8.175462 4.815622 43 1 0 5.570623 6.422221 4.984021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112314 0.000000 3 F 5.953842 5.270189 0.000000 4 O 2.826470 4.942650 4.194613 0.000000 5 H 3.703280 5.101684 4.277204 0.977939 0.000000 6 N 7.602585 7.052724 3.897154 4.840790 4.145915 7 N 5.592634 6.028915 3.900068 2.769918 1.967367 8 N 5.643780 6.201081 2.868538 2.964409 2.541826 9 N 2.567457 5.643212 5.407105 4.190422 5.146708 10 N 9.355784 11.770460 12.387430 11.734193 12.703505 11 C 6.842143 6.555084 4.342261 4.042409 3.195036 12 C 6.908970 6.812670 2.884153 4.267901 3.794784 13 C 4.692552 6.144577 2.742922 2.420915 2.509740 14 C 3.351276 4.913544 2.964282 1.379838 1.912903 15 C 3.667652 3.697910 2.426226 2.479661 2.926343 16 C 3.523883 2.337931 3.592549 2.812046 3.148267 17 C 4.617893 1.340022 3.980750 4.139314 4.371300 18 C 5.543603 2.408857 3.569433 5.052778 5.326650 19 C 5.744593 3.562570 2.348677 4.833847 5.081917 20 C 5.089480 4.065927 1.350424 3.788184 4.037763 21 C 2.868371 4.858458 3.288632 2.400804 3.209478 22 C 1.744172 4.999314 4.712326 2.897173 3.853333 23 C 1.714776 5.954484 7.091482 4.492168 5.400942 24 C 2.544415 6.146428 6.716285 4.925181 5.887638 25 C 3.990230 7.182908 7.785319 6.380155 7.346527 26 C 4.704318 8.089223 9.119771 7.339860 8.292434 27 C 6.080246 9.177395 10.174719 8.674913 9.634589 28 C 6.766690 9.455544 10.072819 9.149873 10.118661 29 C 6.301430 8.704124 8.889805 8.409571 9.369474 30 C 4.984758 7.548770 7.666251 7.024825 7.983340 31 C 8.200715 10.722192 11.340070 10.581033 11.550199 32 H 7.354802 6.834894 5.306864 4.623984 3.686029 33 H 7.408513 7.281041 2.642652 4.951483 4.633581 34 H 2.937001 2.589580 4.465022 2.443230 2.779174 35 H 6.136204 2.692291 4.500855 6.010137 6.339578 36 H 3.746808 5.601289 3.116919 3.330627 4.068866 37 H 2.446048 6.533591 8.118562 5.261426 6.111860 38 H 4.425857 8.116804 9.443326 7.187525 8.107201 39 H 6.780260 9.957051 11.188821 9.467468 10.414297 40 H 7.129257 9.171350 9.043739 9.033743 9.976867 41 H 4.917619 7.103084 6.743096 6.579433 7.510854 42 H 5.280154 6.503224 2.252729 3.356010 3.545016 43 H 4.721257 6.969841 3.798661 2.592774 2.713673 6 7 8 9 10 6 N 0.000000 7 N 2.251833 0.000000 8 N 2.185731 1.350638 0.000000 9 N 8.191560 6.625298 6.143158 0.000000 10 N 15.696493 14.238019 13.665331 7.617257 0.000000 11 C 1.354385 1.321190 2.087791 7.825883 15.431778 12 C 1.320307 2.198975 1.342516 7.193099 14.599761 13 C 3.609720 2.430437 1.454069 4.890246 12.328729 14 C 4.486780 2.878863 2.439500 3.775197 11.375808 15 C 4.932730 3.739792 3.278191 3.614354 11.001986 16 C 5.573213 4.243669 4.211431 4.033085 11.154310 17 C 6.168677 5.200698 5.146998 4.821797 11.390701 18 C 6.430699 5.864666 5.509517 5.078078 11.243613 19 C 5.634009 5.317145 4.700909 5.040547 11.475482 20 C 4.720089 4.224883 3.485144 4.550513 11.526637 21 C 5.786140 4.343525 3.762441 2.408762 9.953238 22 C 7.089322 5.400139 5.043945 1.299906 8.874799 23 C 9.189627 7.251893 7.174476 2.307118 7.768524 24 C 9.305712 7.567666 7.248343 1.377383 6.864560 25 C 10.635756 8.980230 8.574631 2.458835 5.389677 26 C 11.809501 10.034761 9.735184 3.739960 4.831831 27 C 13.046396 11.337751 10.970706 4.878401 3.509038 28 C 13.225873 11.690113 11.177775 5.072473 2.596077 29 C 12.198192 10.808152 10.191486 4.224898 3.510802 30 C 10.868728 9.434195 8.851276 2.839324 4.834506 31 C 14.589287 13.099437 12.550539 6.477374 1.157662 32 H 2.150018 2.100842 3.128338 8.585181 16.197215 33 H 2.150604 3.226506 2.129982 7.328465 14.507566 34 H 5.889100 4.236590 4.478632 4.134567 11.247649 35 H 7.478828 6.949235 6.586794 5.461130 10.934891 36 H 6.036510 4.890814 4.041390 2.560473 9.708419 37 H 10.047025 8.027593 8.066660 3.349929 7.732156 38 H 11.843461 9.940674 9.778096 4.093672 5.635823 39 H 13.956308 12.175516 11.873872 5.844482 3.485915 40 H 12.524010 11.290429 10.572915 4.860185 3.488895 41 H 10.093006 8.809624 8.125757 2.463735 5.654380 42 H 3.931481 3.305205 2.068719 4.940697 12.118911 43 H 4.149097 2.781747 2.084873 5.093307 12.399537 11 12 13 14 15 11 C 0.000000 12 C 2.090422 0.000000 13 C 3.479928 2.539607 0.000000 14 C 4.066070 3.617367 1.516419 0.000000 15 C 4.671266 4.121647 2.677686 1.553811 0.000000 16 C 5.078882 5.054148 3.893844 2.587365 1.485176 17 C 5.808290 5.750574 4.987128 3.821163 2.457699 18 C 6.371652 5.878892 5.296737 4.361476 2.818466 19 C 5.794000 4.924892 4.472244 3.852100 2.412317 20 C 4.845150 3.857248 3.147812 2.661540 1.475363 21 C 5.491007 4.794385 2.596849 1.472674 1.574175 22 C 6.620934 6.175815 3.877817 2.617456 2.674374 23 C 8.505651 8.401164 6.079050 4.784812 4.870529 24 C 8.805678 8.377640 6.027121 4.829428 4.734159 25 C 10.207634 9.648564 7.301652 6.183463 5.979911 26 C 11.287377 10.867247 8.477735 7.327562 7.201681 27 C 12.582119 12.060292 9.680731 8.578665 8.381587 28 C 12.898028 12.167793 9.859013 8.844918 8.526611 29 C 11.974337 11.100966 8.875747 7.931899 7.532297 30 C 10.607868 9.796100 7.549388 6.561419 6.196435 31 C 14.299071 13.507616 11.220278 10.243110 9.890397 32 H 1.080202 3.134262 4.461999 4.884983 5.445631 33 H 3.149836 1.080280 2.876448 4.058223 4.417663 34 H 5.159944 5.480492 4.171700 2.768435 2.226750 35 H 7.442995 6.928843 6.316722 5.341909 3.790614 36 H 5.964046 4.894556 2.761016 2.186141 2.209844 37 H 9.275479 9.323655 7.023591 5.725035 5.841751 38 H 11.207819 10.977237 8.574364 7.378824 7.371784 39 H 13.433110 12.999539 10.595820 9.473769 9.322993 40 H 12.410210 11.385722 9.264057 8.416682 7.935235 41 H 9.934245 8.985806 6.838158 5.935256 5.485184 42 H 4.143916 2.666083 1.087416 2.175395 2.895811 43 H 3.893079 3.176939 1.093743 2.118356 3.545268 16 17 18 19 20 16 C 0.000000 17 C 1.346012 0.000000 18 C 2.417010 1.456650 0.000000 19 C 2.745508 2.359597 1.341822 0.000000 20 C 2.445113 2.738407 2.363631 1.328673 0.000000 21 C 2.636840 3.726716 4.044308 3.615661 2.649902 22 C 3.096296 4.133895 4.643037 4.572945 3.880856 23 C 4.720895 5.567100 6.299842 6.603929 6.139725 24 C 4.842280 5.577514 6.000001 6.180772 5.786189 25 C 6.106121 6.669216 6.902878 7.108071 6.858669 26 C 7.185289 7.738033 8.085785 8.398426 8.166517 27 C 8.395044 8.845720 9.060449 9.374090 9.232055 28 C 8.671270 9.023163 9.011935 9.237241 9.179277 29 C 7.811044 8.135689 7.976741 8.089862 8.045914 30 C 6.495224 6.917493 6.854103 6.941849 6.802618 31 C 10.039908 10.321274 10.227061 10.456796 10.465227 32 H 5.615838 6.274210 6.965684 6.537881 5.694062 33 H 5.520141 6.125574 6.004420 4.883214 3.866538 34 H 1.082883 2.109481 3.402504 3.827941 3.433447 35 H 3.300608 2.195944 1.088185 2.160660 3.330577 36 H 3.478973 4.380956 4.358177 3.684031 2.728060 37 H 5.538269 6.326275 7.149148 7.560697 7.142169 38 H 7.237408 7.865098 8.396729 8.771549 8.476494 39 H 9.261729 9.714495 10.001441 10.371767 10.229731 40 H 8.306409 8.543024 8.203015 8.235266 8.266194 41 H 5.937084 6.333268 6.119026 6.073100 5.935627 42 H 4.305248 5.242176 5.253387 4.230465 2.932703 43 H 4.676232 5.872488 6.281180 5.509574 4.187837 21 22 23 24 25 21 C 0.000000 22 C 1.477497 0.000000 23 C 3.888505 2.423186 0.000000 24 C 3.612673 2.216480 1.367979 0.000000 25 C 4.863663 3.586780 2.540219 1.475024 0.000000 26 C 6.096960 4.721653 3.025041 2.507423 1.400790 27 C 7.281539 5.973497 4.408030 3.778606 2.421870 28 C 7.448668 6.305939 5.209634 4.268499 2.793600 29 C 6.486112 5.516501 4.953238 3.763933 2.421399 30 C 5.124783 4.130405 3.771757 2.484813 1.400266 31 C 8.829763 7.726977 6.623927 5.706902 4.232015 32 H 6.321280 7.339898 9.052507 9.476298 10.909234 33 H 4.999098 6.449886 8.782990 8.595031 9.769501 34 H 2.969119 3.076973 4.280023 4.702998 6.054203 35 H 4.841426 5.243169 6.652566 6.263870 6.981054 36 H 1.085548 2.129269 4.483631 3.906554 4.937346 37 H 4.931065 3.482314 1.080015 2.211314 2.944235 38 H 6.291892 4.839900 2.725589 2.734136 2.161301 39 H 8.227192 6.869171 5.071886 4.655412 3.406643 40 H 6.949076 6.155174 5.896413 4.634515 3.406246 41 H 4.466409 3.729702 4.035418 2.673212 2.145418 42 H 2.752655 4.145302 6.481084 6.199382 7.341325 43 H 3.076886 4.101364 6.080541 6.111913 7.380203 26 27 28 29 30 26 C 0.000000 27 C 1.385668 0.000000 28 C 2.407896 1.399743 0.000000 29 C 2.788415 2.425815 1.398693 0.000000 30 C 2.414731 2.789897 2.408825 1.386844 0.000000 31 C 3.722480 2.455987 1.438415 2.456757 3.724436 32 H 11.926615 13.249802 13.639872 12.770282 11.392951 33 H 11.046788 12.169735 12.156973 11.016238 9.767037 34 H 6.987575 8.268244 8.716313 7.998875 6.666693 35 H 8.113671 8.972323 8.842445 7.824660 6.827829 36 H 6.256027 7.319378 7.302901 6.216846 4.927119 37 H 2.914984 4.248621 5.283847 5.309292 4.310851 38 H 1.084742 2.134014 3.386474 3.873059 3.402468 39 H 2.150011 1.084141 2.154841 3.406066 3.874003 40 H 3.872663 3.406135 2.153642 1.084279 2.150844 41 H 3.392413 3.873313 3.395475 2.149285 1.083498 42 H 8.599594 9.712879 9.737447 8.652838 7.386885 43 H 8.469262 9.681144 9.932997 9.029698 7.719379 31 32 33 34 35 31 C 0.000000 32 H 15.055125 0.000000 33 H 13.448079 4.165317 0.000000 34 H 10.114758 5.563406 6.090592 0.000000 35 H 9.972431 8.010111 6.995617 4.185519 0.000000 36 H 8.621963 6.890935 4.865890 3.979674 5.081246 37 H 6.626618 9.742579 9.760808 4.969203 7.443602 38 H 4.587929 11.772293 11.255529 6.879225 8.489835 39 H 2.672046 14.060888 13.148099 9.054366 9.897248 40 H 2.673184 13.251692 11.202805 8.614191 7.985415 41 H 4.603181 10.767567 8.885512 6.259335 6.130636 42 H 11.044886 5.193437 2.568808 4.792209 6.214294 43 H 11.292400 4.797448 3.535998 4.764031 7.282511 36 37 38 39 40 36 H 0.000000 37 H 5.557391 0.000000 38 H 6.605542 2.255756 0.000000 39 H 8.318989 4.703355 2.462605 0.000000 40 H 6.540150 6.331087 4.957273 4.297942 0.000000 41 H 4.123301 4.781308 4.293431 4.957437 2.486193 42 H 2.492688 7.489863 8.827535 10.679962 8.921142 43 H 3.226458 6.963433 8.498088 10.548537 9.471059 41 42 43 41 H 0.000000 42 H 6.570939 0.000000 43 H 7.095673 1.782415 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): 0.3255905 0.0636694 0.0617265 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 2864.6340627793 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000162 0.000108 -0.000073 Rot= 1.000000 -0.000002 0.000000 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1469. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2478 1672. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1461. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3133 1137. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 5 cycles NFock= 5 Conv=0.37D-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 0.000000124 -0.000001858 -0.000000355 2 9 -0.000000574 -0.000002454 0.000000597 3 9 -0.000002591 0.000002109 -0.000000170 4 8 0.000002083 0.000000306 -0.000003448 5 1 0.000000760 0.000000745 0.000002319 6 7 0.000002791 0.000003042 -0.000002476 7 7 -0.000000976 0.000002206 -0.000000456 8 7 0.000002034 0.000001527 0.000000060 9 7 -0.000000164 -0.000000405 0.000000353 10 7 -0.000000834 -0.000002395 0.000000484 11 6 -0.000000384 0.000001886 0.000002754 12 6 -0.000004488 0.000002131 -0.000000505 13 6 0.000000316 0.000001122 -0.000000435 14 6 -0.000000135 0.000003173 -0.000000649 15 6 0.000000547 -0.000001744 -0.000001145 16 6 -0.000002015 0.000000639 -0.000000104 17 6 -0.000000751 -0.000002313 0.000000223 18 6 -0.000001185 -0.000001752 0.000000354 19 6 -0.000001442 0.000002263 -0.000000958 20 6 -0.000002453 -0.000000149 0.000001101 21 6 0.000000133 0.000000305 0.000001060 22 6 0.000001265 0.000000281 0.000001072 23 6 0.000003219 -0.000000040 -0.000001343 24 6 0.000000646 -0.000000207 0.000000485 25 6 0.000000726 -0.000000115 0.000000200 26 6 0.000002300 -0.000001457 -0.000001832 27 6 0.000000764 0.000000237 0.000001931 28 6 -0.000000271 -0.000003551 -0.000000634 29 6 -0.000000898 -0.000000381 0.000001498 30 6 -0.000000847 -0.000003245 -0.000000923 31 6 0.000000711 -0.000000677 0.000001279 32 1 0.000000805 0.000001733 -0.000000753 33 1 -0.000001534 0.000003229 -0.000000104 34 1 0.000000695 -0.000001198 -0.000000143 35 1 -0.000002228 -0.000001946 0.000000780 36 1 -0.000000632 0.000001561 -0.000000008 37 1 0.000002178 -0.000001214 0.000000312 38 1 0.000002300 -0.000001761 0.000000156 39 1 0.000001676 -0.000001959 0.000000261 40 1 -0.000001335 -0.000001209 0.000000357 41 1 -0.000000534 -0.000000393 -0.000000391 42 1 -0.000000858 0.000002034 0.000000007 43 1 0.000001058 0.000001892 -0.000000809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004488 RMS 0.000001527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002447 RMS 0.000000589 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= -2.82D-10 DEPred=-6.54D-10 R= 4.31D-01 Trust test= 4.31D-01 RLast= 3.68D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00214 0.00250 0.00809 0.01069 0.01149 Eigenvalues --- 0.01426 0.01455 0.01527 0.01733 0.01788 Eigenvalues --- 0.01805 0.01879 0.01892 0.02033 0.02087 Eigenvalues --- 0.02095 0.02146 0.02152 0.02181 0.02182 Eigenvalues --- 0.02206 0.02211 0.02215 0.02336 0.02399 Eigenvalues --- 0.02412 0.02509 0.02543 0.02570 0.02616 Eigenvalues --- 0.02924 0.03278 0.03455 0.04369 0.04837 Eigenvalues --- 0.05661 0.05850 0.05991 0.06871 0.07310 Eigenvalues --- 0.08383 0.09052 0.09241 0.10956 0.12847 Eigenvalues --- 0.13181 0.14529 0.15799 0.15925 0.15987 Eigenvalues --- 0.16000 0.16000 0.16006 0.16029 0.16111 Eigenvalues --- 0.16434 0.17378 0.17731 0.20362 0.21116 Eigenvalues --- 0.21997 0.22207 0.22706 0.22920 0.23438 Eigenvalues --- 0.23678 0.23988 0.24306 0.24635 0.24738 Eigenvalues --- 0.24991 0.25205 0.26009 0.26288 0.27890 Eigenvalues --- 0.29411 0.29773 0.30875 0.31672 0.32861 Eigenvalues --- 0.33239 0.33494 0.34353 0.34411 0.34865 Eigenvalues --- 0.34981 0.35115 0.35199 0.35308 0.35377 Eigenvalues --- 0.35417 0.35444 0.35611 0.35667 0.35883 Eigenvalues --- 0.35973 0.36016 0.37248 0.40284 0.41966 Eigenvalues --- 0.42474 0.43265 0.45733 0.46170 0.46416 Eigenvalues --- 0.46947 0.47689 0.48207 0.49128 0.49540 Eigenvalues --- 0.50519 0.51770 0.52001 0.53404 0.53997 Eigenvalues --- 0.55147 0.56715 0.58073 0.59168 0.63064 Eigenvalues --- 0.64328 0.66808 1.29625 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.71648222D-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= 2.13793457D-03 Quartic linear search produced a step of -0.31737. Iteration 1 RMS(Cart)= 0.00003195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 -0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 -0.00000 -0.00000 0.00000 -0.00000 2.55193 R5 1.84804 -0.00000 0.00000 -0.00001 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 -0.00000 -0.00000 0.00000 -0.00000 2.55234 R10 2.49669 -0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 -0.00000 0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 -0.00000 0.00000 -0.00000 2.45647 R14 2.60288 -0.00000 -0.00000 0.00000 -0.00000 2.60288 R15 2.18766 0.00000 -0.00000 0.00000 0.00000 2.18766 R16 2.04129 0.00000 0.00000 -0.00000 0.00000 2.04129 R17 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R18 2.86562 -0.00000 -0.00000 0.00000 -0.00000 2.86562 R19 2.05492 -0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 -0.00000 0.00000 2.06688 R21 2.93628 0.00000 -0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 0.00000 0.00000 -0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97476 0.00000 -0.00000 0.00001 0.00001 2.97476 R26 2.54359 -0.00000 -0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 0.00000 0.00000 -0.00000 0.00000 2.04635 R28 2.75267 0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 0.00000 -0.00000 0.00000 0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 0.00000 2.05637 R31 2.51083 0.00000 -0.00000 0.00000 0.00000 2.51083 R32 2.79206 -0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 -0.00000 0.00000 2.05139 R34 2.58511 -0.00000 -0.00000 0.00000 -0.00000 2.58511 R35 2.04093 0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 -0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 -0.00000 0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 -0.00000 0.00000 -0.00000 2.64612 R39 2.61853 0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 -0.00000 -0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 -0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 -0.00000 0.00000 2.71821 R45 2.62075 0.00000 0.00000 -0.00000 0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04751 0.00000 0.00000 -0.00000 0.00000 2.04752 A1 1.55228 -0.00000 -0.00000 -0.00000 -0.00000 1.55228 A2 1.87131 0.00000 0.00000 0.00000 0.00000 1.87131 A3 1.79418 -0.00000 0.00000 -0.00001 -0.00000 1.79418 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09574 -0.00000 0.00000 -0.00001 -0.00000 2.09574 A7 2.27676 0.00000 -0.00001 0.00001 0.00000 2.27676 A8 1.95007 0.00000 0.00000 -0.00000 0.00000 1.95007 A9 2.00047 0.00000 -0.00000 0.00001 0.00000 2.00048 A10 2.15811 -0.00000 -0.00000 -0.00000 -0.00000 2.15811 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 -0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 -0.00000 0.00000 0.00000 2.21575 A14 2.14171 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 -0.00000 -0.00000 0.00000 -0.00000 1.92687 A16 1.88681 0.00000 -0.00000 0.00000 0.00000 1.88681 A17 1.90259 -0.00000 -0.00000 -0.00000 -0.00000 1.90259 A18 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 -0.00000 -0.00000 -0.00000 1.97799 A22 2.01183 -0.00000 -0.00000 0.00000 0.00000 2.01183 A23 1.99997 0.00000 0.00000 -0.00000 0.00000 1.99997 A24 2.11906 0.00000 0.00000 -0.00000 0.00000 2.11906 A25 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A26 2.03695 0.00000 -0.00000 0.00000 0.00000 2.03695 A27 2.14563 0.00000 -0.00000 0.00001 0.00001 2.14564 A28 1.94359 -0.00000 -0.00000 -0.00000 -0.00000 1.94359 A29 2.07749 0.00000 0.00000 -0.00000 -0.00000 2.07749 A30 2.10556 -0.00000 0.00000 -0.00001 -0.00000 2.10556 A31 2.10126 0.00000 -0.00000 -0.00000 -0.00000 2.10126 A32 2.08429 -0.00000 -0.00000 -0.00000 -0.00000 2.08428 A33 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A34 2.11204 -0.00000 -0.00000 0.00000 0.00000 2.11204 A35 2.07474 0.00000 0.00000 -0.00000 0.00000 2.07474 A36 2.07906 -0.00000 -0.00000 -0.00000 -0.00000 2.07906 A37 2.00524 0.00000 -0.00000 0.00001 0.00001 2.00525 A38 2.06947 -0.00000 0.00000 -0.00001 -0.00000 2.06947 A39 2.18534 -0.00000 -0.00000 0.00000 -0.00000 2.18534 A40 2.17337 -0.00000 0.00001 -0.00002 -0.00001 2.17336 A41 2.06390 0.00000 0.00000 -0.00000 -0.00000 2.06390 A42 2.13774 -0.00000 0.00000 -0.00001 -0.00000 2.13774 A43 2.07010 0.00000 -0.00001 0.00001 0.00001 2.07010 A44 2.18258 0.00000 0.00000 0.00000 0.00000 2.18258 A45 2.03519 0.00000 -0.00000 0.00000 0.00000 2.03519 A46 2.13597 -0.00000 -0.00000 0.00000 -0.00000 2.13597 A47 1.93800 0.00000 0.00000 -0.00000 -0.00000 1.93800 A48 1.94494 -0.00000 0.00000 -0.00000 -0.00000 1.94494 A49 1.99344 0.00000 -0.00000 0.00000 0.00000 1.99344 A50 2.19265 0.00000 0.00000 0.00000 0.00000 2.19265 A51 2.09704 -0.00000 -0.00000 -0.00000 -0.00000 2.09703 A52 1.93296 0.00000 0.00000 0.00000 0.00000 1.93297 A53 2.10198 -0.00000 -0.00000 0.00000 0.00000 2.10198 A54 2.24823 -0.00000 0.00000 -0.00001 -0.00000 2.24823 A55 1.99592 -0.00000 -0.00000 -0.00000 -0.00000 1.99592 A56 2.07780 -0.00000 -0.00000 0.00000 -0.00000 2.07780 A57 2.20944 0.00000 0.00000 -0.00000 0.00000 2.20944 A58 2.11777 0.00000 0.00000 0.00000 0.00000 2.11777 A59 2.08671 -0.00000 -0.00000 -0.00000 -0.00000 2.08671 A60 2.07871 -0.00000 -0.00000 -0.00000 -0.00000 2.07871 A61 2.10697 0.00000 0.00000 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-0.14296 D76 2.98590 0.00000 0.00002 0.00001 0.00003 2.98593 D77 1.17352 -0.00000 0.00002 0.00000 0.00002 1.17354 D78 -1.98078 0.00000 0.00002 0.00001 0.00003 -1.98076 D79 -2.75544 -0.00000 0.00002 -0.00000 0.00002 -2.75543 D80 0.37344 -0.00000 0.00002 0.00000 0.00002 0.37346 D81 0.01167 -0.00000 -0.00000 -0.00001 -0.00001 0.01166 D82 -3.13820 -0.00000 0.00000 -0.00001 -0.00001 -3.13820 D83 -3.12475 0.00000 -0.00001 0.00000 -0.00000 -3.12475 D84 0.00857 0.00000 -0.00000 0.00000 0.00000 0.00857 D85 -3.00764 0.00000 -0.00003 0.00002 -0.00002 -3.00766 D86 0.13465 0.00000 -0.00003 0.00002 -0.00002 0.13464 D87 0.14257 0.00000 -0.00004 0.00002 -0.00002 0.14255 D88 -2.99832 0.00000 -0.00004 0.00002 -0.00002 -2.99834 D89 -3.13342 0.00000 -0.00000 0.00000 -0.00000 -3.13343 D90 0.01833 0.00000 -0.00000 0.00000 0.00000 0.01833 D91 0.00747 0.00000 -0.00000 0.00000 0.00000 0.00747 D92 -3.12396 0.00000 -0.00000 0.00000 0.00000 -3.12396 D93 3.13492 0.00000 0.00000 -0.00000 0.00000 3.13492 D94 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-3.13943 D112 0.00091 0.00000 -0.00000 0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.203076D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.583099 5.331120 7.264222 2 9 0 -1.126019 7.964804 3.820351 3 9 0 3.877037 9.621360 3.832015 4 8 0 3.100132 5.639917 4.899431 5 1 0 3.275084 5.388987 3.970568 6 7 0 5.296528 7.400616 0.961250 7 7 0 4.415914 5.999842 2.488705 8 7 0 4.967693 7.072108 3.096988 9 7 0 2.037270 7.549113 8.475042 10 7 0 -0.334815 9.377400 15.478841 11 6 0 4.635282 6.244899 1.209110 12 6 0 5.483622 7.895743 2.170818 13 6 0 4.926149 7.189551 4.545710 14 6 0 3.519120 6.945280 5.055738 15 6 0 2.407038 8.020718 4.910726 16 6 0 1.047505 7.532729 4.565348 17 6 0 0.103293 8.392226 4.139350 18 6 0 0.339706 9.824108 4.264463 19 6 0 1.628802 10.191286 4.202011 20 6 0 2.656092 9.361218 4.347053 21 6 0 3.043556 7.598245 6.287097 22 6 0 2.260736 6.935940 7.350836 23 6 0 0.956970 5.544633 8.846256 24 6 0 1.298841 6.773305 9.341085 25 6 0 0.947379 7.316158 10.666785 26 6 0 0.338369 6.517289 11.643067 27 6 0 0.004900 7.043092 12.880972 28 6 0 0.283762 8.385962 13.160645 29 6 0 0.897189 9.192487 12.196505 30 6 0 1.225282 8.656868 10.960057 31 6 0 -0.058896 8.935634 14.444968 32 1 0 4.306126 5.565982 0.436087 33 1 0 5.967456 8.828052 2.423229 34 1 0 0.817174 6.480016 4.672018 35 1 0 -0.478146 10.459375 4.598681 36 1 0 3.666335 8.391688 6.688357 37 1 0 0.375874 4.763994 9.314619 38 1 0 0.129362 5.472009 11.442144 39 1 0 -0.465462 6.422012 13.634883 40 1 0 1.111444 10.231443 12.420840 41 1 0 1.700437 9.271157 10.204513 42 1 0 5.297151 8.175439 4.815626 43 1 0 5.570625 6.422193 4.983989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112324 0.000000 3 F 5.953852 5.270188 0.000000 4 O 2.826478 4.942658 4.194621 0.000000 5 H 3.703284 5.101676 4.277210 0.977937 0.000000 6 N 7.602619 7.052792 3.897171 4.840815 4.145948 7 N 5.592637 6.028879 3.900033 2.769915 1.967373 8 N 5.643789 6.201088 2.868532 2.964415 2.541843 9 N 2.567459 5.643167 5.407092 4.190429 5.146708 10 N 9.355787 11.770379 12.387404 11.734205 12.703509 11 C 6.842163 6.555093 4.342241 4.042420 3.195056 12 C 6.908990 6.812715 2.884171 4.267916 3.794809 13 C 4.692553 6.144583 2.742935 2.420913 2.509748 14 C 3.351282 4.913545 2.964288 1.379839 1.912903 15 C 3.667663 3.697910 2.426225 2.479661 2.926330 16 C 3.523899 2.337930 3.592549 2.812050 3.148253 17 C 4.617902 1.340022 3.980750 4.139320 4.371291 18 C 5.543602 2.408858 3.569430 5.052781 5.326642 19 C 5.744601 3.562573 2.348675 4.833856 5.081918 20 C 5.089487 4.065925 1.350424 3.788189 4.037761 21 C 2.868373 4.858452 3.288634 2.400805 3.209475 22 C 1.744174 4.999299 4.712325 2.897179 3.853333 23 C 1.714776 5.954477 7.091481 4.492176 5.400945 24 C 2.544417 6.146391 6.716276 4.925190 5.887641 25 C 3.990231 7.182853 7.785302 6.380164 7.346530 26 C 4.704320 8.089167 9.119756 7.339873 8.292442 27 C 6.080250 9.177330 10.174701 8.674927 9.634597 28 C 6.766693 9.455472 10.072794 9.149883 10.118665 29 C 6.301432 8.704053 8.889776 8.409578 9.369473 30 C 4.984760 7.548706 7.666226 7.024830 7.983338 31 C 8.200719 10.722115 11.340043 10.581043 11.550202 32 H 7.354826 6.834895 5.306838 4.623995 3.686046 33 H 7.408531 7.281108 2.642701 4.951498 4.633605 34 H 2.937026 2.589582 4.465021 2.443231 2.779153 35 H 6.136191 2.692289 4.500852 6.010133 6.339566 36 H 3.746807 5.601281 3.116919 3.330628 4.068865 37 H 2.446048 6.533594 8.118564 5.261436 6.111866 38 H 4.425860 8.116757 9.443318 7.187542 8.107213 39 H 6.780263 9.956987 11.188804 9.467484 10.414307 40 H 7.129259 9.171276 9.043706 9.033746 9.976863 41 H 4.917618 7.103023 6.743068 6.579433 7.510847 42 H 5.280147 6.503233 2.252753 3.356008 3.545024 43 H 4.721257 6.969845 3.798677 2.592767 2.713678 6 7 8 9 10 6 N 0.000000 7 N 2.251836 0.000000 8 N 2.185732 1.350638 0.000000 9 N 8.191574 6.625286 6.143157 0.000000 10 N 15.696501 14.238011 13.665331 7.617259 0.000000 11 C 1.354387 1.321189 2.087787 7.825881 15.431775 12 C 1.320307 2.198976 1.342516 7.193103 14.599760 13 C 3.609721 2.430435 1.454068 4.890251 12.328738 14 C 4.486796 2.878846 2.439498 3.775199 11.375812 15 C 4.932752 3.739747 3.278180 3.614344 11.001972 16 C 5.573255 4.243627 4.211428 4.033064 11.154279 17 C 6.168736 5.200657 5.147001 4.821755 11.390635 18 C 6.430755 5.864623 5.509517 5.078021 11.243523 19 C 5.634055 5.317106 4.700909 5.040508 11.475413 20 C 4.720119 4.224841 3.485138 4.550490 11.526600 21 C 5.786154 4.343505 3.762435 2.408761 9.953238 22 C 7.089342 5.400129 5.043945 1.299906 8.874800 23 C 9.189655 7.251894 7.174480 2.307117 7.768527 24 C 9.305732 7.567661 7.248345 1.377383 6.864561 25 C 10.635771 8.980223 8.574632 2.458834 5.389678 26 C 11.809522 10.034763 9.735190 3.739961 4.831830 27 C 13.046414 11.337752 10.970711 4.878402 3.509035 28 C 13.225883 11.690105 11.177774 5.072473 2.596078 29 C 12.198194 10.808135 10.191478 4.224897 3.510806 30 C 10.868732 9.434178 8.851269 2.839321 4.834510 31 C 14.589294 13.099428 12.550537 6.477374 1.157662 32 H 2.150017 2.100840 3.128335 8.585180 16.197213 33 H 2.150604 3.226506 2.129980 7.328471 14.507564 34 H 5.889135 4.236550 4.478627 4.134560 11.247637 35 H 7.478888 6.949191 6.586792 5.461055 10.934766 36 H 6.036515 4.890795 4.041381 2.560474 9.708421 37 H 10.047058 8.027599 8.066668 3.349927 7.732155 38 H 11.843490 9.940684 9.778108 4.093674 5.635820 39 H 13.956330 12.175522 11.873880 5.844483 3.485910 40 H 12.524005 11.290406 10.572903 4.860182 3.488901 41 H 10.093003 8.809598 8.125743 2.463730 5.654386 42 H 3.931484 3.305202 2.068719 4.940692 12.118907 43 H 4.149081 2.781759 2.084872 5.093328 12.399572 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479924 2.539606 0.000000 14 C 4.066067 3.617377 1.516419 0.000000 15 C 4.671250 4.121661 2.677685 1.553809 0.000000 16 C 5.078877 5.054176 3.893846 2.587365 1.485177 17 C 5.808292 5.750614 4.987133 3.821164 2.457698 18 C 6.371649 5.878930 5.296740 4.361473 2.818463 19 C 5.793993 4.924926 4.472253 3.852104 2.412321 20 C 4.845135 3.857272 3.147819 2.661542 1.475363 21 C 5.491001 4.794390 2.596847 1.472674 1.574177 22 C 6.620937 6.175824 3.877819 2.617459 2.674375 23 C 8.505666 8.401177 6.079049 4.784815 4.870533 24 C 8.805684 8.377648 6.027125 4.829432 4.734154 25 C 10.207636 9.648568 7.301657 6.183465 5.979901 26 C 11.287388 10.867257 8.477743 7.327568 7.201673 27 C 12.582127 12.060299 9.680740 8.578671 8.381577 28 C 12.898026 12.167792 9.859019 8.844921 8.526597 29 C 11.974326 11.100960 8.875750 7.931898 7.532281 30 C 10.607859 9.796096 7.549389 6.561418 6.196421 31 C 14.299067 13.507614 11.220285 10.243112 9.890383 32 H 1.080202 3.134259 4.461996 4.884979 5.445610 33 H 3.149834 1.080281 2.876445 4.058237 4.417693 34 H 5.159939 5.480513 4.171699 2.768434 2.226750 35 H 7.442994 6.928882 6.316721 5.341901 3.790608 36 H 5.964035 4.894554 2.761015 2.186141 2.209846 37 H 9.275501 9.323671 7.023590 5.725039 5.841759 38 H 11.207840 10.977253 8.574376 7.378832 7.371780 39 H 13.433123 12.999549 10.595832 9.473776 9.322984 40 H 12.410192 11.385709 9.264057 8.416679 7.935217 41 H 9.934226 8.985795 6.838154 5.935250 5.485167 42 H 4.143913 2.666085 1.087416 2.175393 2.895813 43 H 3.893073 3.176925 1.093744 2.118358 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417009 1.456651 0.000000 19 C 2.745514 2.359602 1.341823 0.000000 20 C 2.445112 2.738406 2.363627 1.328674 0.000000 21 C 2.636841 3.726710 4.044295 3.615657 2.649901 22 C 3.096292 4.133880 4.643013 4.572933 3.880849 23 C 4.720900 5.567092 6.299822 6.603920 6.139720 24 C 4.842267 5.577480 5.999953 6.180741 5.786171 25 C 6.106100 6.669168 6.902812 7.108024 6.858643 26 C 7.185269 7.737985 8.085719 8.398380 8.166492 27 C 8.395020 8.845665 9.060374 9.374036 9.232026 28 C 8.671242 9.023102 9.011851 9.237178 9.179242 29 C 7.811014 8.135628 7.976655 8.089796 8.045875 30 C 6.495197 6.917437 6.854026 6.941790 6.802584 31 C 10.039878 10.321209 10.226972 10.456728 10.465189 32 H 5.615826 6.274203 6.965673 6.537866 5.694040 33 H 5.520186 6.125637 6.004486 4.883277 3.866588 34 H 1.082883 2.109481 3.402504 3.827947 3.433445 35 H 3.300603 2.195942 1.088185 2.160660 3.330572 36 H 3.478972 4.380948 4.358160 3.684022 2.728056 37 H 5.538281 6.326276 7.149136 7.560694 7.142169 38 H 7.237394 7.865058 8.396673 8.771513 8.476475 39 H 9.261707 9.714441 10.001366 10.371714 10.229702 40 H 8.306376 8.542960 8.202925 8.235194 8.266152 41 H 5.937055 6.333213 6.118949 6.073039 5.935590 42 H 4.305253 5.242185 5.253394 4.230478 2.932716 43 H 4.676234 5.872492 6.281183 5.509584 4.187847 21 22 23 24 25 21 C 0.000000 22 C 1.477496 0.000000 23 C 3.888503 2.423185 0.000000 24 C 3.612672 2.216480 1.367979 0.000000 25 C 4.863661 3.586779 2.540220 1.475024 0.000000 26 C 6.096960 4.721653 3.025042 2.507423 1.400789 27 C 7.281539 5.973498 4.408033 3.778607 2.421871 28 C 7.448666 6.305939 5.209637 4.268500 2.793601 29 C 6.486109 5.516500 4.953240 3.763933 2.421400 30 C 5.124779 4.130403 3.771758 2.484812 1.400266 31 C 8.829761 7.726977 6.623931 5.706903 4.232017 32 H 6.321273 7.339902 9.052527 9.476306 10.909238 33 H 4.999109 6.449897 8.783000 8.595038 9.769504 34 H 2.969123 3.076979 4.280040 4.703000 6.054198 35 H 4.841405 5.243131 6.652529 6.263800 6.980962 36 H 1.085548 2.129269 4.483626 3.906552 4.937344 37 H 4.931064 3.482312 1.080015 2.211311 2.944233 38 H 6.291893 4.839902 2.725591 2.734137 2.161301 39 H 8.227192 6.869172 5.071889 4.655413 3.406644 40 H 6.949071 6.155172 5.896415 4.634515 3.406247 41 H 4.466403 3.729698 4.035417 2.673210 2.145417 42 H 2.752647 4.145294 6.481072 6.199374 7.341317 43 H 3.076892 4.101374 6.080545 6.111931 7.380226 26 27 28 29 30 26 C 0.000000 27 C 1.385669 0.000000 28 C 2.407896 1.399743 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386844 0.000000 31 C 3.722481 2.455987 1.438416 2.456757 3.724437 32 H 11.926629 13.249814 13.639871 12.770271 11.392942 33 H 11.046794 12.169739 12.156971 11.016231 9.767034 34 H 6.987572 8.268238 8.716304 7.998863 6.666683 35 H 8.113576 8.972217 8.842329 7.824544 6.827723 36 H 6.256027 7.319378 7.302900 6.216843 4.927116 37 H 2.914982 4.248621 5.283848 5.309292 4.310850 38 H 1.084742 2.134015 3.386474 3.873058 3.402467 39 H 2.150012 1.084141 2.154840 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150845 41 H 3.392411 3.873313 3.395476 2.149286 1.083498 42 H 8.599589 9.712875 9.737440 8.652828 7.386874 43 H 8.469289 9.681175 9.933026 9.029724 7.719401 31 32 33 34 35 31 C 0.000000 32 H 15.055123 0.000000 33 H 13.448075 4.165315 0.000000 34 H 10.114747 5.563394 6.090627 0.000000 35 H 9.972308 8.010103 6.995684 4.185515 0.000000 36 H 8.621962 6.890924 4.865891 3.979677 5.081221 37 H 6.626619 9.742607 9.760820 4.969227 7.443573 38 H 4.587930 11.772318 11.255541 6.879227 8.489751 39 H 2.672046 14.060905 13.148104 9.054362 9.897141 40 H 2.673184 13.251672 11.202793 8.614177 7.985294 41 H 4.603182 10.767548 8.885504 6.259323 6.130533 42 H 11.044879 5.193434 2.568808 4.792210 6.214297 43 H 11.292431 4.797444 3.535976 4.764028 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557386 0.000000 38 H 6.605542 2.255751 0.000000 39 H 8.318989 4.703355 2.462606 0.000000 40 H 6.540147 6.331087 4.957272 4.297941 0.000000 41 H 4.123296 4.781307 4.293429 4.957437 2.486195 42 H 2.492679 7.489850 8.827532 10.679958 8.921130 43 H 3.226468 6.963434 8.498115 10.548569 9.471083 41 42 43 41 H 0.000000 42 H 6.570925 0.000000 43 H 7.095690 1.782416 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): 0.3255909 0.0636696 0.0617266 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 2864.6345768207 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000035 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3016. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2146 435. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1465. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2767 1241. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 4 cycles NFock= 4 Conv=0.71D-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 0.000001584 -0.000001094 -0.000000022 2 9 -0.000000914 -0.000002525 0.000000511 3 9 -0.000002260 0.000001450 0.000000077 4 8 0.000000964 0.000000921 -0.000001071 5 1 0.000001222 0.000000637 0.000000344 6 7 -0.000001775 0.000003495 -0.000001440 7 7 0.000001744 0.000002056 -0.000000853 8 7 -0.000000712 0.000002960 0.000000247 9 7 0.000000671 -0.000000839 0.000000505 10 7 -0.000000445 -0.000002353 0.000000100 11 6 0.000000448 0.000000782 0.000000330 12 6 0.000000132 0.000000878 0.000000617 13 6 -0.000000818 0.000002181 -0.000000677 14 6 0.000000707 0.000002176 -0.000000305 15 6 0.000000078 -0.000001038 -0.000000411 16 6 -0.000001451 -0.000000127 -0.000000100 17 6 -0.000000313 -0.000001439 0.000000283 18 6 -0.000001273 -0.000001679 0.000000428 19 6 -0.000002225 0.000000621 -0.000000097 20 6 -0.000001454 0.000000592 0.000000095 21 6 -0.000000502 0.000000437 0.000000760 22 6 0.000000334 0.000000379 0.000000221 23 6 0.000001820 0.000000020 -0.000000890 24 6 0.000001050 -0.000000526 0.000000216 25 6 0.000000644 -0.000000512 0.000000337 26 6 0.000002010 -0.000001271 -0.000000768 27 6 0.000001060 -0.000000668 0.000000891 28 6 -0.000000006 -0.000002654 -0.000000506 29 6 -0.000000796 -0.000000872 0.000000945 30 6 -0.000000759 -0.000002228 -0.000000532 31 6 0.000000161 -0.000001058 0.000001414 32 1 0.000000639 0.000001766 -0.000000797 33 1 -0.000001423 0.000003173 -0.000000244 34 1 0.000000609 -0.000001186 0.000000054 35 1 -0.000002274 -0.000001673 0.000000435 36 1 -0.000000636 0.000001526 -0.000000133 37 1 0.000002062 -0.000001389 0.000000174 38 1 0.000002154 -0.000001835 0.000000153 39 1 0.000001610 -0.000002095 0.000000325 40 1 -0.000001271 -0.000000996 0.000000308 41 1 -0.000000631 -0.000000360 -0.000000195 42 1 -0.000000602 0.000002339 -0.000000125 43 1 0.000000837 0.000002028 -0.000000605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003495 RMS 0.000001233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001005 RMS 0.000000295 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= -4.28D-10 DEPred=-1.20D-10 R= 3.56D+00 Trust test= 3.56D+00 RLast= 1.64D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00217 0.00279 0.00814 0.01067 0.01097 Eigenvalues --- 0.01430 0.01455 0.01526 0.01727 0.01789 Eigenvalues --- 0.01813 0.01881 0.01900 0.02032 0.02085 Eigenvalues --- 0.02095 0.02146 0.02151 0.02178 0.02182 Eigenvalues --- 0.02206 0.02208 0.02215 0.02348 0.02402 Eigenvalues --- 0.02424 0.02506 0.02531 0.02562 0.02614 Eigenvalues --- 0.02915 0.03273 0.04213 0.04811 0.05364 Eigenvalues --- 0.05735 0.05960 0.06071 0.07014 0.07468 Eigenvalues --- 0.08284 0.09002 0.09247 0.10922 0.12732 Eigenvalues --- 0.13175 0.14261 0.15776 0.15905 0.15990 Eigenvalues --- 0.15999 0.16001 0.16007 0.16062 0.16129 Eigenvalues --- 0.16432 0.16818 0.17744 0.20417 0.20891 Eigenvalues --- 0.21982 0.22187 0.22732 0.22932 0.23436 Eigenvalues --- 0.23689 0.23951 0.24319 0.24554 0.24729 Eigenvalues --- 0.24993 0.25228 0.25994 0.26303 0.27668 Eigenvalues --- 0.29338 0.29920 0.30716 0.31354 0.32953 Eigenvalues --- 0.33278 0.33582 0.34366 0.34435 0.34852 Eigenvalues --- 0.34986 0.35114 0.35201 0.35300 0.35387 Eigenvalues --- 0.35411 0.35444 0.35584 0.35676 0.35884 Eigenvalues --- 0.35947 0.36030 0.37794 0.40721 0.42054 Eigenvalues --- 0.42477 0.43497 0.45740 0.46012 0.46586 Eigenvalues --- 0.46773 0.47749 0.48232 0.48935 0.49968 Eigenvalues --- 0.50550 0.51716 0.52039 0.52988 0.53690 Eigenvalues --- 0.55109 0.56337 0.56836 0.58650 0.62235 Eigenvalues --- 0.64322 0.70095 1.29851 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-9.25652335D-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= 2.16696277D-03 Quartic linear search produced a step of -0.07596. Iteration 1 RMS(Cart)= 0.00003992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 -0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 -0.00000 0.00000 -0.00000 2.60752 R7 2.55942 0.00000 -0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 -0.00000 0.00000 -0.00000 -0.00000 2.60288 R15 2.18766 -0.00000 -0.00000 0.00000 0.00000 2.18767 R16 2.04129 0.00000 -0.00000 0.00000 0.00000 2.04129 R17 2.04143 0.00000 -0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 -0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 -0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 0.00000 -0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97476 0.00000 -0.00000 0.00000 0.00000 2.97477 R26 2.54359 -0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 0.00000 -0.00000 0.00000 0.00000 2.04635 R28 2.75267 0.00000 -0.00000 0.00000 0.00000 2.75267 R29 2.53568 -0.00000 -0.00000 0.00000 0.00000 2.53568 R30 2.05637 0.00000 -0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 0.00000 -0.00000 0.00000 0.00000 2.51083 R32 2.79206 -0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 0.00000 -0.00000 0.00000 0.00000 2.05139 R34 2.58511 -0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04093 0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 -0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 0.00000 -0.00000 0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 -0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 -0.00000 0.00000 0.00000 2.71821 R45 2.62076 0.00000 -0.00000 0.00000 0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 0.00000 -0.00000 0.00000 0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55227 A2 1.87131 0.00000 -0.00000 0.00000 0.00000 1.87132 A3 1.79418 -0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 0.00000 0.00000 -0.00000 0.00000 1.79374 A5 1.91066 -0.00000 -0.00000 -0.00000 -0.00000 1.91066 A6 2.09574 0.00000 0.00000 -0.00000 -0.00000 2.09573 A7 2.27676 -0.00000 -0.00000 0.00001 0.00001 2.27677 A8 1.95007 0.00000 -0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 -0.00000 -0.00000 0.00000 0.00000 2.00048 A10 2.15811 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 -0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 -0.00000 0.00000 0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92688 A16 1.88681 0.00000 -0.00000 0.00000 0.00000 1.88682 A17 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90259 A18 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95964 A19 1.87438 0.00000 -0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 -0.00000 0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01183 -0.00000 -0.00000 -0.00000 -0.00000 2.01183 A23 1.99997 0.00000 -0.00000 -0.00000 -0.00000 1.99997 A24 2.11906 0.00000 -0.00000 -0.00000 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2.07010 0.00000 -0.00000 0.00001 0.00001 2.07011 A44 2.18258 0.00000 -0.00000 0.00000 0.00000 2.18258 A45 2.03519 -0.00000 -0.00000 -0.00000 -0.00000 2.03519 A46 2.13597 0.00000 0.00000 0.00000 0.00000 2.13597 A47 1.93800 0.00000 0.00000 -0.00000 -0.00000 1.93800 A48 1.94494 -0.00000 0.00000 -0.00000 -0.00000 1.94494 A49 1.99344 0.00000 -0.00000 0.00000 0.00000 1.99344 A50 2.19265 0.00000 -0.00000 0.00000 0.00000 2.19265 A51 2.09703 -0.00000 0.00000 -0.00000 -0.00000 2.09703 A52 1.93297 0.00000 -0.00000 0.00000 0.00000 1.93297 A53 2.10198 -0.00000 -0.00000 0.00000 0.00000 2.10198 A54 2.24823 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A55 1.99592 -0.00000 0.00000 -0.00000 -0.00000 1.99592 A56 2.07780 -0.00000 0.00000 0.00000 0.00000 2.07780 A57 2.20944 0.00000 -0.00000 -0.00000 -0.00000 2.20944 A58 2.11777 0.00000 -0.00000 0.00000 0.00000 2.11777 A59 2.08671 -0.00000 0.00000 -0.00000 -0.00000 2.08670 A60 2.07871 -0.00000 0.00000 -0.00000 0.00000 2.07871 A61 2.10697 0.00000 -0.00000 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D94 -0.00543 -0.00000 -0.00000 -0.00000 -0.00000 -0.00543 D95 -0.00598 -0.00000 -0.00000 -0.00000 -0.00000 -0.00598 D96 3.13685 -0.00000 0.00000 -0.00000 -0.00000 3.13685 D97 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 -0.00000 0.00000 0.00000 -3.14051 D99 3.12772 -0.00000 0.00000 -0.00001 -0.00001 3.12772 D100 -0.00895 -0.00000 0.00000 -0.00000 -0.00000 -0.00896 D101 -0.00136 0.00000 -0.00000 0.00000 0.00000 -0.00136 D102 -3.14007 0.00000 -0.00000 0.00000 0.00000 -3.14007 D103 3.13535 -0.00000 -0.00000 -0.00000 -0.00000 3.13535 D104 -0.00336 0.00000 0.00000 -0.00000 -0.00000 -0.00336 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 0.00000 -0.00000 0.00000 0.00000 -3.14003 D107 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14123 0.00000 -0.00000 0.00000 0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.974694D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.583030 5.331139 7.264199 2 9 0 -1.126019 7.964832 3.820323 3 9 0 3.877047 9.621365 3.832038 4 8 0 3.100114 5.639915 4.899424 5 1 0 3.275089 5.388974 3.970570 6 7 0 5.296540 7.400615 0.961260 7 7 0 4.415965 5.999814 2.488715 8 7 0 4.967703 7.072101 3.096999 9 7 0 2.037259 7.549111 8.475039 10 7 0 -0.334770 9.377381 15.478864 11 6 0 4.635334 6.244874 1.209120 12 6 0 5.483614 7.895747 2.170829 13 6 0 4.926143 7.189541 4.545720 14 6 0 3.519108 6.945275 5.055736 15 6 0 2.407032 8.020718 4.910713 16 6 0 1.047499 7.532738 4.565324 17 6 0 0.103294 8.392244 4.139328 18 6 0 0.339715 9.824124 4.264454 19 6 0 1.628813 10.191303 4.202014 20 6 0 2.656093 9.361222 4.347056 21 6 0 3.043537 7.598240 6.287091 22 6 0 2.260706 6.935943 7.350827 23 6 0 0.956914 5.544653 8.846237 24 6 0 1.298817 6.773312 9.341077 25 6 0 0.947372 7.316160 10.666784 26 6 0 0.338420 6.517275 11.643088 27 6 0 0.004966 7.043074 12.881000 28 6 0 0.283786 8.385955 13.160656 29 6 0 0.897157 9.192497 12.196494 30 6 0 1.225235 8.656882 10.960040 31 6 0 -0.058854 8.935623 14.444986 32 1 0 4.306204 5.565945 0.436097 33 1 0 5.967416 8.828072 2.423242 34 1 0 0.817163 6.480025 4.671983 35 1 0 -0.478140 10.459389 4.598668 36 1 0 3.666314 8.391682 6.688356 37 1 0 0.375796 4.764029 9.314595 38 1 0 0.129454 5.471983 11.442180 39 1 0 -0.465350 6.421981 13.634929 40 1 0 1.111382 10.231462 12.420817 41 1 0 1.700348 9.271182 10.204479 42 1 0 5.297144 8.175427 4.815646 43 1 0 5.570612 6.422179 4.984002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112296 0.000000 3 F 5.953846 5.270191 0.000000 4 O 2.826490 4.942661 4.194626 0.000000 5 H 3.703296 5.101703 4.277228 0.977935 0.000000 6 N 7.602626 7.052790 3.897185 4.840815 4.145951 7 N 5.592665 6.028936 3.900074 2.769930 1.967389 8 N 5.643803 6.201098 2.868546 2.964420 2.541847 9 N 2.567461 5.643185 5.407080 4.190431 5.146713 10 N 9.355787 11.770427 12.387393 11.734207 12.703515 11 C 6.842181 6.555137 4.342278 4.042428 3.195065 12 C 6.908993 6.812698 2.884168 4.267914 3.794808 13 C 4.692567 6.144586 2.742938 2.420915 2.509744 14 C 3.351290 4.913547 2.964289 1.379839 1.912905 15 C 3.667657 3.697908 2.426222 2.479660 2.926341 16 C 3.523884 2.337929 3.592550 2.812051 3.148272 17 C 4.617878 1.340021 3.980751 4.139322 4.371314 18 C 5.543574 2.408857 3.569428 5.052781 5.326664 19 C 5.744586 3.562577 2.348675 4.833864 5.081944 20 C 5.089475 4.065922 1.350425 3.788191 4.037778 21 C 2.868374 4.858449 3.288626 2.400804 3.209477 22 C 1.744175 4.999297 4.712316 2.897183 3.853339 23 C 1.714775 5.954468 7.091470 4.492183 5.400953 24 C 2.544418 6.146403 6.716263 4.925195 5.887647 25 C 3.990232 7.182879 7.785289 6.380167 7.346535 26 C 4.704322 8.089231 9.119746 7.339871 8.292443 27 C 6.080252 9.177398 10.174690 8.674926 9.634599 28 C 6.766694 9.455513 10.072780 9.149885 10.118669 29 C 6.301432 8.704059 8.889759 8.409583 9.369481 30 C 4.984759 7.548701 7.666208 7.024836 7.983345 31 C 8.200719 10.722161 11.340028 10.581045 11.550207 32 H 7.354848 6.834961 5.306884 4.624004 3.686057 33 H 7.408525 7.281061 2.642662 4.951489 4.633599 34 H 2.937018 2.589582 4.465022 2.443231 2.779167 35 H 6.136157 2.692282 4.500852 6.010132 6.339586 36 H 3.746811 5.601274 3.116903 3.330628 4.068866 37 H 2.446049 6.533576 8.118554 5.261447 6.111879 38 H 4.425861 8.116847 9.443309 7.187536 8.107211 39 H 6.780265 9.957076 11.188795 9.467481 10.414308 40 H 7.129258 9.171263 9.043686 9.033753 9.976872 41 H 4.917616 7.102981 6.743045 6.579441 7.510856 42 H 5.280154 6.503233 2.252753 3.356007 3.545022 43 H 4.721279 6.969848 3.798680 2.592769 2.713665 6 7 8 9 10 6 N 0.000000 7 N 2.251838 0.000000 8 N 2.185734 1.350638 0.000000 9 N 8.191571 6.625303 6.143155 0.000000 10 N 15.696499 14.238027 13.665325 7.617261 0.000000 11 C 1.354387 1.321188 2.087788 7.825893 15.431789 12 C 1.320307 2.198975 1.342516 7.193093 14.599748 13 C 3.609723 2.430433 1.454068 4.890244 12.328726 14 C 4.486795 2.878862 2.439501 3.775199 11.375812 15 C 4.932744 3.739778 3.278181 3.614355 11.001992 16 C 5.573247 4.243669 4.211432 4.033083 11.154314 17 C 6.168731 5.200709 5.147008 4.821772 11.390675 18 C 6.430755 5.864675 5.509524 5.078028 11.243553 19 C 5.634061 5.317160 4.700922 5.040511 11.475429 20 C 4.720123 4.224884 3.485148 4.550488 11.526607 21 C 5.786152 4.343523 3.762437 2.408760 9.953240 22 C 7.089342 5.400149 5.043949 1.299906 8.874802 23 C 9.189658 7.251917 7.174487 2.307116 7.768525 24 C 9.305732 7.567680 7.248346 1.377383 6.864561 25 C 10.635769 8.980240 8.574629 2.458834 5.389679 26 C 11.809517 10.034774 9.735180 3.739956 4.831829 27 C 13.046409 11.337764 10.970701 4.878399 3.509032 28 C 13.225879 11.690120 11.177768 5.072473 2.596078 29 C 12.198192 10.808155 10.191479 4.224900 3.510809 30 C 10.868731 9.434199 8.851271 2.839325 4.834512 31 C 14.589290 13.099443 12.550530 6.477374 1.157663 32 H 2.150017 2.100840 3.128335 8.585199 16.197238 33 H 2.150605 3.226504 2.129978 7.328446 14.507534 34 H 5.889123 4.236583 4.478628 4.134588 11.247680 35 H 7.478888 6.949243 6.586800 5.461062 10.934805 36 H 6.036512 4.890807 4.041380 2.560465 9.708414 37 H 10.047066 8.027626 8.066680 3.349925 7.732149 38 H 11.843483 9.940691 9.778092 4.093667 5.635818 39 H 13.956324 12.175531 11.873866 5.844479 3.485905 40 H 12.524004 11.290428 10.572907 4.860187 3.488906 41 H 10.093003 8.809622 8.125752 2.463737 5.654390 42 H 3.931491 3.305204 2.068721 4.940676 12.118885 43 H 4.149085 2.781736 2.084869 5.093319 12.399552 11 12 13 14 15 11 C 0.000000 12 C 2.090417 0.000000 13 C 3.479923 2.539609 0.000000 14 C 4.066076 3.617371 1.516420 0.000000 15 C 4.671268 4.121643 2.677684 1.553808 0.000000 16 C 5.078903 5.054156 3.893847 2.587366 1.485176 17 C 5.808330 5.750594 4.987135 3.821165 2.457697 18 C 6.371690 5.878912 5.296741 4.361472 2.818461 19 C 5.794038 4.924914 4.472258 3.852110 2.412326 20 C 4.845169 3.857260 3.147823 2.661544 1.475361 21 C 5.491012 4.794383 2.596847 1.472674 1.574180 22 C 6.620951 6.175819 3.877820 2.617461 2.674379 23 C 8.505682 8.401175 6.079052 4.784818 4.870533 24 C 8.805698 8.377640 6.027121 4.829432 4.734162 25 C 10.207649 9.648557 7.301648 6.183465 5.979913 26 C 11.287398 10.867240 8.477722 7.327562 7.201692 27 C 12.582138 12.060282 9.680719 8.578666 8.381597 28 C 12.898039 12.167778 9.859007 8.844919 8.526613 29 C 11.974340 11.100951 8.875748 7.931901 7.532290 30 C 10.607873 9.796088 7.549391 6.561421 6.196426 31 C 14.299079 13.507599 11.220270 10.243111 9.890400 32 H 1.080202 3.134257 4.461994 4.884991 5.445636 33 H 3.149832 1.080281 2.876447 4.058221 4.417654 34 H 5.159956 5.480493 4.171699 2.768435 2.226749 35 H 7.443036 6.928865 6.316723 5.341900 3.790608 36 H 5.964043 4.894546 2.761014 2.186140 2.209846 37 H 9.275521 9.323673 7.023599 5.725044 5.841757 38 H 11.207847 10.977232 8.574345 7.378822 7.371802 39 H 13.433133 12.999529 10.595804 9.473768 9.323008 40 H 12.410208 11.385703 9.264061 8.416685 7.935222 41 H 9.934241 8.985792 6.838167 5.935257 5.485163 42 H 4.143917 2.666092 1.087416 2.175392 2.895811 43 H 3.893059 3.176935 1.093744 2.118359 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745521 2.359608 1.341824 0.000000 20 C 2.445111 2.738403 2.363622 1.328675 0.000000 21 C 2.636842 3.726708 4.044289 3.615656 2.649897 22 C 3.096298 4.133880 4.643004 4.572929 3.880843 23 C 4.720901 5.567085 6.299804 6.603909 6.139710 24 C 4.842283 5.577491 5.999952 6.180739 5.786166 25 C 6.106123 6.669191 6.902822 7.108028 6.858641 26 C 7.185312 7.738037 8.085759 8.398404 8.166500 27 C 8.395064 8.845720 9.060417 9.374061 9.232035 28 C 8.671273 9.023136 9.011874 9.237189 9.179245 29 C 7.811028 8.135635 7.976650 8.089787 8.045868 30 C 6.495204 6.917434 6.854011 6.941775 6.802573 31 C 10.039912 10.321248 10.227000 10.456741 10.465193 32 H 5.615866 6.274260 6.965734 6.537927 5.694084 33 H 5.520144 6.125587 6.004433 4.883227 3.866545 34 H 1.082884 2.109481 3.402504 3.827954 3.433444 35 H 3.300602 2.195939 1.088185 2.160661 3.330570 36 H 3.478971 4.380942 4.358148 3.684012 2.728047 37 H 5.538277 6.326263 7.149111 7.560678 7.142156 38 H 7.237449 7.865129 8.396731 8.771548 8.476489 39 H 9.261761 9.714511 10.001425 10.371749 10.229717 40 H 8.306380 8.542952 8.202904 8.235173 8.266139 41 H 5.937041 6.333180 6.118902 6.073000 5.935567 42 H 4.305252 5.242184 5.253392 4.230480 2.932719 43 H 4.676235 5.872494 6.281183 5.509590 4.187851 21 22 23 24 25 21 C 0.000000 22 C 1.477496 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612670 2.216479 1.367979 0.000000 25 C 4.863659 3.586779 2.540220 1.475023 0.000000 26 C 6.096954 4.721650 3.025046 2.507423 1.400789 27 C 7.281535 5.973496 4.408036 3.778607 2.421871 28 C 7.448665 6.305939 5.209637 4.268500 2.793602 29 C 6.486111 5.516502 4.953237 3.763933 2.421400 30 C 5.124782 4.130405 3.771754 2.484811 1.400265 31 C 8.829760 7.726977 6.623930 5.706903 4.232017 32 H 6.321288 7.339921 9.052549 9.476327 10.909260 33 H 4.999089 6.449879 8.782986 8.595016 9.769478 34 H 2.969128 3.076992 4.280052 4.703026 6.054231 35 H 4.841400 5.243122 6.652507 6.263799 6.980974 36 H 1.085548 2.129267 4.483623 3.906545 4.937335 37 H 4.931063 3.482311 1.080015 2.211310 2.944229 38 H 6.291883 4.839895 2.725599 2.734136 2.161300 39 H 8.227186 6.869169 5.071894 4.655414 3.406644 40 H 6.949076 6.155176 5.896410 4.634515 3.406247 41 H 4.466409 3.729701 4.035410 2.673208 2.145416 42 H 2.752643 4.145289 6.481068 6.199361 7.341299 43 H 3.076893 4.101377 6.080553 6.111926 7.380214 26 27 28 29 30 26 C 0.000000 27 C 1.385670 0.000000 28 C 2.407896 1.399742 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722481 2.455986 1.438416 2.456758 3.724438 32 H 11.926650 13.249836 13.639894 12.770294 11.392964 33 H 11.046761 12.169705 12.156940 11.016206 9.767011 34 H 6.987624 8.268292 8.716343 7.998886 6.666700 35 H 8.113624 8.972269 8.842358 7.824539 6.827706 36 H 6.256009 7.319361 7.302890 6.216842 4.927117 37 H 2.914987 4.248624 5.283844 5.309283 4.310840 38 H 1.084742 2.134016 3.386475 3.873058 3.402466 39 H 2.150013 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150845 41 H 3.392411 3.873313 3.395477 2.149286 1.083499 42 H 8.599557 9.712843 9.737417 8.652817 7.386868 43 H 8.469256 9.681142 9.933007 9.029722 7.719406 31 32 33 34 35 31 C 0.000000 32 H 15.055146 0.000000 33 H 13.448042 4.165314 0.000000 34 H 10.114789 5.563423 6.090589 0.000000 35 H 9.972344 8.010165 6.995633 4.185514 0.000000 36 H 8.621952 6.890935 4.865871 3.979681 5.081212 37 H 6.626615 9.742634 9.760810 4.969235 7.443541 38 H 4.587930 11.772338 11.255504 6.879292 8.489820 39 H 2.672045 14.060927 13.148067 9.054425 9.897213 40 H 2.673184 13.251696 11.202771 8.614190 7.985270 41 H 4.603183 10.767569 8.885486 6.259320 6.130477 42 H 11.044855 5.193438 2.568814 4.792208 6.214296 43 H 11.292410 4.797426 3.535995 4.764029 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557384 0.000000 38 H 6.605518 2.255771 0.000000 39 H 8.318969 4.703362 2.462607 0.000000 40 H 6.540151 6.331076 4.957272 4.297940 0.000000 41 H 4.123307 4.781293 4.293428 4.957437 2.486196 42 H 2.492673 7.489850 8.827491 10.679919 8.921128 43 H 3.226471 6.963449 8.498067 10.548525 9.471092 41 42 43 41 H 0.000000 42 H 6.570932 0.000000 43 H 7.095713 1.782416 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): 0.3255893 0.0636695 0.0617265 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 2864.6332768827 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000083 0.000055 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1740. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2928 1772. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2688. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 3293 2688. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000002175 -0.000000253 0.000000080 2 9 -0.000001263 -0.000002618 0.000000167 3 9 -0.000002484 0.000001268 0.000000163 4 8 0.000000807 0.000001114 -0.000000119 5 1 0.000001342 0.000000627 -0.000000594 6 7 -0.000001021 0.000002305 -0.000000133 7 7 0.000001103 0.000002037 -0.000000489 8 7 -0.000000486 0.000001851 -0.000000649 9 7 0.000000655 -0.000000838 -0.000000142 10 7 0.000000006 -0.000002327 -0.000000151 11 6 -0.000000262 0.000000922 -0.000000339 12 6 -0.000000186 0.000002878 0.000001080 13 6 -0.000000602 0.000002318 -0.000000202 14 6 0.000000900 0.000001995 -0.000000756 15 6 -0.000000579 -0.000000867 0.000000209 16 6 -0.000001019 -0.000000527 -0.000000199 17 6 0.000000057 -0.000000806 0.000000681 18 6 -0.000001563 -0.000001812 0.000000228 19 6 -0.000002711 -0.000000372 0.000000156 20 6 -0.000000270 0.000001225 -0.000000449 21 6 -0.000000488 0.000000522 0.000000525 22 6 0.000000459 0.000000225 -0.000000208 23 6 0.000001323 -0.000000153 -0.000000163 24 6 0.000001090 -0.000000966 0.000000134 25 6 0.000000631 -0.000000670 0.000000525 26 6 0.000001753 -0.000001159 -0.000000199 27 6 0.000001234 -0.000001074 0.000000357 28 6 0.000000411 -0.000002193 -0.000000482 29 6 -0.000000724 -0.000001221 0.000000721 30 6 -0.000000672 -0.000001670 -0.000000346 31 6 -0.000000655 -0.000001268 0.000001512 32 1 0.000000644 0.000001713 -0.000000796 33 1 -0.000001392 0.000003232 -0.000000459 34 1 0.000000558 -0.000001063 0.000000142 35 1 -0.000002254 -0.000001472 0.000000494 36 1 -0.000000587 0.000001440 -0.000000209 37 1 0.000002000 -0.000001580 0.000000164 38 1 0.000002036 -0.000001951 0.000000078 39 1 0.000001549 -0.000002194 0.000000354 40 1 -0.000001214 -0.000000853 0.000000265 41 1 -0.000000654 -0.000000311 -0.000000097 42 1 -0.000000434 0.000002397 -0.000000411 43 1 0.000000785 0.000002149 -0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003232 RMS 0.000001186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000929 RMS 0.000000257 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 20 DE= 1.48D-10 DEPred=-1.97D-10 R=-7.48D-01 Trust test=-7.48D-01 RLast= 1.86D-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 0 1 0 Eigenvalues --- 0.00217 0.00264 0.00707 0.01054 0.01091 Eigenvalues --- 0.01424 0.01455 0.01544 0.01747 0.01789 Eigenvalues --- 0.01816 0.01882 0.01901 0.02035 0.02083 Eigenvalues --- 0.02095 0.02146 0.02150 0.02178 0.02182 Eigenvalues --- 0.02205 0.02207 0.02215 0.02349 0.02382 Eigenvalues --- 0.02425 0.02505 0.02534 0.02560 0.02620 Eigenvalues --- 0.02940 0.03284 0.04295 0.04822 0.05543 Eigenvalues --- 0.05748 0.05907 0.06096 0.07082 0.07513 Eigenvalues --- 0.08272 0.09033 0.09264 0.11056 0.12737 Eigenvalues --- 0.13131 0.14832 0.15753 0.15904 0.15990 Eigenvalues --- 0.16000 0.16001 0.16006 0.16052 0.16097 Eigenvalues --- 0.16463 0.16847 0.17771 0.20393 0.20959 Eigenvalues --- 0.21980 0.22209 0.22776 0.22947 0.23490 Eigenvalues --- 0.23719 0.23972 0.24325 0.24565 0.24792 Eigenvalues --- 0.24993 0.25203 0.25947 0.26134 0.27876 Eigenvalues --- 0.29373 0.29919 0.30723 0.31327 0.33079 Eigenvalues --- 0.33338 0.33929 0.34381 0.34488 0.34901 Eigenvalues --- 0.35014 0.35150 0.35202 0.35291 0.35393 Eigenvalues --- 0.35427 0.35458 0.35569 0.35665 0.35873 Eigenvalues --- 0.35941 0.36055 0.38392 0.40861 0.42048 Eigenvalues --- 0.42493 0.43516 0.45741 0.45940 0.46393 Eigenvalues --- 0.46771 0.47725 0.48159 0.48830 0.49978 Eigenvalues --- 0.50642 0.51239 0.52006 0.52193 0.53977 Eigenvalues --- 0.54869 0.55737 0.56994 0.58618 0.61997 Eigenvalues --- 0.64356 0.70389 1.29966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-4.42582411D-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= 2.16603247D-03 Quartic linear search produced a step of -0.84528. Iteration 1 RMS(Cart)= 0.00005530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 -0.00000 0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 -0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 -0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 0.00000 -0.00000 0.00000 -0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 0.00000 -0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 -0.00000 0.00000 -0.00000 0.00000 2.49668 R11 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 0.00000 -0.00000 0.00000 2.74779 R13 2.45647 -0.00000 -0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 -0.00000 0.00000 -0.00000 -0.00000 2.60288 R15 2.18767 -0.00000 -0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 -0.00000 0.00000 0.00000 2.04129 R17 2.04143 0.00000 0.00000 0.00000 0.00000 2.04144 R18 2.86562 -0.00000 -0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 0.00000 -0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 -0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 -0.00000 -0.00000 -0.00000 2.97476 R26 2.54359 -0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 0.00000 -0.00000 0.00000 0.00000 2.04635 R28 2.75267 -0.00000 -0.00000 0.00000 0.00000 2.75267 R29 2.53568 -0.00000 -0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 0.00000 -0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 -0.00000 0.00000 -0.00000 0.00000 2.79206 R33 2.05139 0.00000 -0.00000 0.00000 0.00000 2.05139 R34 2.58511 -0.00000 -0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 -0.00000 0.00000 -0.00000 0.00000 2.78739 R37 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 0.00000 -0.00000 0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 -0.00000 -0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 0.00000 -0.00000 0.00000 0.00000 2.71821 R45 2.62076 0.00000 -0.00000 0.00000 0.00000 2.62076 R46 2.04899 0.00000 0.00000 -0.00000 0.00000 2.04899 R47 2.04752 0.00000 -0.00000 0.00000 0.00000 2.04752 A1 1.55227 0.00000 0.00000 -0.00000 0.00000 1.55227 A2 1.87132 0.00000 -0.00000 0.00000 -0.00000 1.87132 A3 1.79418 0.00000 0.00000 -0.00000 0.00000 1.79418 A4 1.79374 0.00000 -0.00000 0.00000 0.00000 1.79374 A5 1.91066 0.00000 0.00000 -0.00000 0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00001 2.09574 A7 2.27677 -0.00000 -0.00000 -0.00000 -0.00001 2.27676 A8 1.95007 0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 -0.00000 -0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 -0.00000 -0.00000 0.00000 -0.00000 1.92569 A13 2.21575 0.00000 -0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 0.00000 0.00000 -0.00000 0.00000 2.14170 A15 1.92688 -0.00000 -0.00000 0.00000 -0.00000 1.92687 A16 1.88682 0.00000 -0.00000 -0.00000 -0.00000 1.88681 A17 1.90259 0.00000 0.00000 -0.00000 0.00000 1.90259 A18 1.95964 0.00000 0.00000 -0.00000 -0.00000 1.95964 A19 1.87438 0.00000 -0.00000 0.00000 0.00000 1.87438 A20 1.91302 -0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 -0.00000 0.00000 -0.00000 1.97799 A22 2.01183 -0.00000 0.00000 -0.00000 0.00000 2.01183 A23 1.99997 -0.00000 0.00000 0.00000 0.00000 1.99997 A24 2.11906 0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10532 0.00000 0.00000 -0.00000 -0.00000 2.10532 A26 2.03695 -0.00000 -0.00000 0.00000 -0.00000 2.03695 A27 2.14564 0.00000 -0.00000 -0.00000 -0.00001 2.14564 A28 1.94359 0.00000 0.00000 -0.00000 -0.00000 1.94359 A29 2.07749 0.00000 0.00000 -0.00000 -0.00000 2.07749 A30 2.10555 -0.00000 0.00001 0.00000 0.00001 2.10556 A31 2.10126 -0.00000 0.00000 -0.00000 0.00000 2.10126 A32 2.08428 -0.00000 -0.00000 -0.00000 -0.00000 2.08428 A33 2.09755 0.00000 -0.00000 0.00000 0.00000 2.09755 A34 2.11204 -0.00000 0.00000 -0.00000 -0.00000 2.11204 A35 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A36 2.07906 0.00000 0.00000 -0.00000 0.00000 2.07906 A37 2.00525 0.00000 -0.00000 -0.00000 -0.00001 2.00525 A38 2.06946 0.00000 0.00000 0.00000 0.00000 2.06947 A39 2.18534 -0.00000 0.00000 -0.00000 -0.00000 2.18534 A40 2.17335 0.00000 0.00001 0.00000 0.00001 2.17336 A41 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 A42 2.13774 0.00000 0.00000 0.00000 0.00000 2.13774 A43 2.07011 -0.00000 -0.00001 -0.00000 -0.00001 2.07010 A44 2.18258 -0.00000 -0.00000 0.00000 -0.00000 2.18258 A45 2.03519 0.00000 0.00000 -0.00000 0.00000 2.03519 A46 2.13597 -0.00000 -0.00000 -0.00000 -0.00000 2.13597 A47 1.93800 0.00000 0.00000 0.00000 0.00000 1.93800 A48 1.94494 0.00000 0.00000 0.00000 0.00000 1.94494 A49 1.99344 -0.00000 -0.00000 0.00000 -0.00000 1.99344 A50 2.19265 -0.00000 -0.00000 0.00000 0.00000 2.19265 A51 2.09703 0.00000 0.00000 -0.00000 0.00000 2.09703 A52 1.93297 -0.00000 -0.00000 0.00000 0.00000 1.93297 A53 2.10198 -0.00000 -0.00000 -0.00000 -0.00000 2.10198 A54 2.24822 0.00000 0.00000 -0.00000 0.00000 2.24823 A55 1.99592 -0.00000 0.00000 -0.00000 -0.00000 1.99592 A56 2.07780 -0.00000 -0.00000 -0.00000 -0.00000 2.07780 A57 2.20944 0.00000 0.00000 0.00000 0.00000 2.20944 A58 2.11777 0.00000 -0.00000 0.00000 0.00000 2.11777 A59 2.08670 -0.00000 0.00000 -0.00000 -0.00000 2.08670 A60 2.07871 0.00000 -0.00000 -0.00000 -0.00000 2.07871 A61 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A62 2.09928 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2.98591 -0.00000 0.00002 0.00001 0.00003 2.98594 D77 1.17352 -0.00000 0.00002 0.00001 0.00003 1.17355 D78 -1.98078 -0.00000 0.00002 0.00001 0.00003 -1.98075 D79 -2.75545 -0.00000 0.00002 0.00001 0.00003 -2.75542 D80 0.37344 -0.00000 0.00002 0.00001 0.00003 0.37347 D81 0.01166 0.00000 -0.00000 0.00000 0.00000 0.01166 D82 -3.13820 0.00000 0.00000 0.00000 0.00000 -3.13820 D83 -3.12474 0.00000 -0.00001 -0.00000 -0.00001 -3.12475 D84 0.00858 -0.00000 -0.00000 -0.00000 -0.00001 0.00857 D85 -3.00759 0.00000 -0.00006 -0.00004 -0.00010 -3.00769 D86 0.13470 0.00000 -0.00006 -0.00004 -0.00009 0.13461 D87 0.14262 0.00000 -0.00006 -0.00004 -0.00010 0.14252 D88 -2.99827 0.00000 -0.00006 -0.00004 -0.00009 -2.99837 D89 -3.13342 0.00000 -0.00000 -0.00000 -0.00000 -3.13343 D90 0.01834 0.00000 -0.00001 -0.00000 -0.00001 0.01833 D91 0.00747 0.00000 -0.00000 -0.00000 -0.00000 0.00746 D92 -3.12395 0.00000 -0.00001 -0.00000 -0.00001 -3.12396 D93 3.13492 -0.00000 0.00000 0.00000 0.00000 3.13493 D94 -0.00543 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0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000303 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.333749D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.583118 5.331106 7.264229 2 9 0 -1.126027 7.964792 3.820372 3 9 0 3.877025 9.621361 3.832012 4 8 0 3.100137 5.639915 4.899426 5 1 0 3.275079 5.388988 3.970561 6 7 0 5.296531 7.400627 0.961246 7 7 0 4.415916 5.999849 2.488696 8 7 0 4.967694 7.072113 3.096983 9 7 0 2.037273 7.549107 8.475041 10 7 0 -0.334829 9.377414 15.478831 11 6 0 4.635286 6.244908 1.209102 12 6 0 5.483631 7.895746 2.170817 13 6 0 4.926148 7.189555 4.545705 14 6 0 3.519122 6.945279 5.055735 15 6 0 2.407036 8.020713 4.910729 16 6 0 1.047502 7.532721 4.565355 17 6 0 0.103286 8.392217 4.139365 18 6 0 0.339697 9.824100 4.264483 19 6 0 1.628791 10.191281 4.202023 20 6 0 2.656084 9.361216 4.347058 21 6 0 3.043560 7.598239 6.287098 22 6 0 2.260743 6.935932 7.350838 23 6 0 0.956983 5.544624 8.846259 24 6 0 1.298847 6.773300 9.341085 25 6 0 0.947381 7.316157 10.666782 26 6 0 0.338343 6.517300 11.643056 27 6 0 0.004873 7.043108 12.880960 28 6 0 0.283759 8.385970 13.160639 29 6 0 0.897212 9.192484 12.196506 30 6 0 1.225307 8.656860 10.960059 31 6 0 -0.058900 8.935648 14.444960 32 1 0 4.306129 5.565995 0.436075 33 1 0 5.967465 8.828054 2.423232 34 1 0 0.817175 6.480006 4.672022 35 1 0 -0.478153 10.459363 4.598712 36 1 0 3.666337 8.391684 6.688357 37 1 0 0.375891 4.763984 9.314625 38 1 0 0.129316 5.472024 11.442129 39 1 0 -0.465510 6.422036 13.634865 40 1 0 1.111487 10.231435 12.420845 41 1 0 1.700482 9.271140 10.204521 42 1 0 5.297142 8.175447 4.815621 43 1 0 5.570631 6.422202 4.983984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112329 0.000000 3 F 5.953856 5.270188 0.000000 4 O 2.826482 4.942658 4.194620 0.000000 5 H 3.703286 5.101671 4.277209 0.977936 0.000000 6 N 7.602628 7.052810 3.897173 4.840818 4.145955 7 N 5.592644 6.028888 3.900032 2.769918 1.967380 8 N 5.643792 6.201096 2.868535 2.964415 2.541849 9 N 2.567460 5.643155 5.407091 4.190432 5.146709 10 N 9.355790 11.770350 12.387397 11.734211 12.703513 11 C 6.842173 6.555109 4.342241 4.042424 3.195062 12 C 6.908996 6.812736 2.884182 4.267918 3.794815 13 C 4.692553 6.144585 2.742936 2.420913 2.509754 14 C 3.351285 4.913546 2.964288 1.379839 1.912904 15 C 3.667667 3.697910 2.426226 2.479660 2.926327 16 C 3.523905 2.337929 3.592549 2.812050 3.148248 17 C 4.617907 1.340022 3.980749 4.139320 4.371286 18 C 5.543605 2.408859 3.569429 5.052780 5.326638 19 C 5.744605 3.562574 2.348674 4.833856 5.081915 20 C 5.089491 4.065926 1.350424 3.788188 4.037759 21 C 2.868374 4.858451 3.288636 2.400806 3.209476 22 C 1.744174 4.999295 4.712327 2.897182 3.853334 23 C 1.714776 5.954468 7.091481 4.492180 5.400946 24 C 2.544418 6.146376 6.716274 4.925195 5.887643 25 C 3.990233 7.182832 7.785298 6.380168 7.346532 26 C 4.704322 8.089129 9.119752 7.339881 8.292447 27 C 6.080253 9.177292 10.174694 8.674935 9.634603 28 C 6.766696 9.455446 10.072786 9.149888 10.118667 29 C 6.301434 8.704042 8.889768 8.409578 9.369472 30 C 4.984760 7.548700 7.666220 7.024829 7.983335 31 C 8.200723 10.722089 11.340034 10.581049 11.550206 32 H 7.354838 6.834910 5.306836 4.624000 3.686053 33 H 7.408535 7.281130 2.642715 4.951498 4.633611 34 H 2.937035 2.589581 4.465021 2.443231 2.779147 35 H 6.136190 2.692292 4.500850 6.010130 6.339560 36 H 3.746807 5.601279 3.116922 3.330629 4.068868 37 H 2.446048 6.533586 8.118564 5.261440 6.111869 38 H 4.425862 8.116709 9.443315 7.187554 8.107222 39 H 6.780266 9.956939 11.188798 9.467494 10.414315 40 H 7.129260 9.171274 9.043696 9.033744 9.976860 41 H 4.917617 7.103031 6.743060 6.579427 7.510840 42 H 5.280145 6.503230 2.252751 3.356006 3.545028 43 H 4.721257 6.969849 3.798678 2.592772 2.713691 6 7 8 9 10 6 N 0.000000 7 N 2.251836 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191577 6.625290 6.143158 0.000000 10 N 15.696502 14.238017 13.665332 7.617260 0.000000 11 C 1.354387 1.321189 2.087788 7.825885 15.431779 12 C 1.320307 2.198974 1.342515 7.193107 14.599762 13 C 3.609721 2.430437 1.454068 4.890251 12.328740 14 C 4.486799 2.878848 2.439499 3.775200 11.375814 15 C 4.932759 3.739750 3.278183 3.614340 11.001965 16 C 5.573267 4.243633 4.211434 4.033058 11.154267 17 C 6.168751 5.200664 5.147008 4.821744 11.390612 18 C 6.430770 5.864629 5.509523 5.078006 11.243492 19 C 5.634066 5.317110 4.700914 5.040498 11.475390 20 C 4.720127 4.224843 3.485143 4.550484 11.526586 21 C 5.786158 4.343508 3.762437 2.408760 9.953237 22 C 7.089347 5.400133 5.043947 1.299906 8.874802 23 C 9.189661 7.251900 7.174482 2.307115 7.768530 24 C 9.305736 7.567667 7.248347 1.377383 6.864563 25 C 10.635774 8.980228 8.574633 2.458833 5.389680 26 C 11.809529 10.034772 9.735197 3.739961 4.831830 27 C 13.046419 11.337761 10.970717 4.878402 3.509034 28 C 13.225883 11.690109 11.177774 5.072473 2.596079 29 C 12.198190 10.808134 10.191473 4.224894 3.510809 30 C 10.868729 9.434176 8.851263 2.839317 4.834513 31 C 14.589294 13.099433 12.550538 6.477374 1.157662 32 H 2.150017 2.100842 3.128337 8.585185 16.197219 33 H 2.150605 3.226505 2.129979 7.328473 14.507563 34 H 5.889146 4.236555 4.478632 4.134557 11.247631 35 H 7.478904 6.949197 6.586798 5.461032 10.934721 36 H 6.036517 4.890797 4.041382 2.560473 9.708420 37 H 10.047066 8.027606 8.066671 3.349925 7.732159 38 H 11.843502 9.940699 9.778121 4.093677 5.635820 39 H 13.956338 12.175534 11.873889 5.844484 3.485907 40 H 12.523997 11.290401 10.572892 4.860179 3.488905 41 H 10.092994 8.809590 8.125730 2.463722 5.654390 42 H 3.931483 3.305203 2.068719 4.940689 12.118906 43 H 4.149080 2.781764 2.084871 5.093330 12.399579 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479926 2.539604 0.000000 14 C 4.066071 3.617380 1.516419 0.000000 15 C 4.671255 4.121671 2.677684 1.553807 0.000000 16 C 5.078887 5.054191 3.893847 2.587366 1.485178 17 C 5.808305 5.750633 4.987134 3.821164 2.457698 18 C 6.371660 5.878950 5.296739 4.361471 2.818463 19 C 5.794001 4.924944 4.472252 3.852103 2.412322 20 C 4.845140 3.857286 3.147819 2.661542 1.475364 21 C 5.491005 4.794395 2.596846 1.472674 1.574178 22 C 6.620943 6.175829 3.877818 2.617461 2.674374 23 C 8.505674 8.401181 6.079049 4.784816 4.870530 24 C 8.805690 8.377652 6.027126 4.829433 4.734150 25 C 10.207641 9.648571 7.301657 6.183466 5.979895 26 C 11.287396 10.867264 8.477752 7.327573 7.201664 27 C 12.582135 12.060305 9.680747 8.578675 8.381568 28 C 12.898030 12.167793 9.859019 8.844921 8.526589 29 C 11.974325 11.100956 8.875742 7.931895 7.532275 30 C 10.607858 9.796091 7.549381 6.561413 6.196415 31 C 14.299070 13.507614 11.220285 10.243113 9.890375 32 H 1.080202 3.134258 4.461999 4.884983 5.445614 33 H 3.149834 1.080281 2.876441 4.058238 4.417703 34 H 5.159948 5.480526 4.171700 2.768434 2.226750 35 H 7.443007 6.928902 6.316718 5.341896 3.790605 36 H 5.964038 4.894557 2.761013 2.186141 2.209846 37 H 9.275510 9.323676 7.023591 5.725041 5.841757 38 H 11.207853 10.977265 8.574391 7.378841 7.371771 39 H 13.433134 12.999558 10.595843 9.473782 9.322973 40 H 12.410187 11.385700 9.264043 8.416672 7.935211 41 H 9.934220 8.985785 6.838137 5.935240 5.485163 42 H 4.143913 2.666083 1.087416 2.175391 2.895808 43 H 3.893076 3.176918 1.093744 2.118360 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745515 2.359603 1.341823 0.000000 20 C 2.445114 2.738406 2.363626 1.328674 0.000000 21 C 2.636842 3.726709 4.044292 3.615657 2.649901 22 C 3.096292 4.133877 4.643007 4.572930 3.880849 23 C 4.720896 5.567085 6.299811 6.603914 6.139717 24 C 4.842261 5.577468 5.999936 6.180730 5.786165 25 C 6.106090 6.669151 6.902789 7.108008 6.858633 26 C 7.185251 7.737955 8.085683 8.398355 8.166478 27 C 8.395003 8.845635 9.060337 9.374009 9.232011 28 C 8.671231 9.023081 9.011822 9.237156 9.179229 29 C 7.811010 8.135617 7.976638 8.089782 8.045865 30 C 6.495194 6.917430 6.854013 6.941780 6.802575 31 C 10.039867 10.321188 10.226942 10.456705 10.465175 32 H 5.615835 6.274214 6.965683 6.537872 5.694043 33 H 5.520201 6.125656 6.004506 4.883296 3.866603 34 H 1.082884 2.109481 3.402505 3.827948 3.433447 35 H 3.300601 2.195943 1.088185 2.160659 3.330570 36 H 3.478973 4.380946 4.358155 3.684020 2.728056 37 H 5.538278 6.326270 7.149127 7.560688 7.142166 38 H 7.237373 7.865022 8.396632 8.771485 8.476462 39 H 9.261686 9.714404 10.001322 10.371683 10.229686 40 H 8.306375 8.542956 8.202915 8.235183 8.266142 41 H 5.937060 6.333218 6.118950 6.073037 5.935584 42 H 4.305249 5.242180 5.253387 4.230471 2.932710 43 H 4.676238 5.872495 6.281183 5.509584 4.187847 21 22 23 24 25 21 C 0.000000 22 C 1.477496 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612671 2.216479 1.367979 0.000000 25 C 4.863659 3.586779 2.540221 1.475024 0.000000 26 C 6.096960 4.721654 3.025043 2.507424 1.400789 27 C 7.281539 5.973499 4.408035 3.778608 2.421871 28 C 7.448663 6.305939 5.209640 4.268501 2.793602 29 C 6.486103 5.516498 4.953242 3.763933 2.421400 30 C 5.124772 4.130400 3.771758 2.484811 1.400264 31 C 8.829759 7.726978 6.623935 5.706905 4.232019 32 H 6.321278 7.339909 9.052537 9.476314 10.909245 33 H 4.999113 6.449900 8.783002 8.595040 9.769504 34 H 2.969125 3.076981 4.280040 4.702997 6.054193 35 H 4.841398 5.243120 6.652513 6.263776 6.980929 36 H 1.085548 2.129269 4.483624 3.906551 4.937342 37 H 4.931063 3.482310 1.080015 2.211311 2.944234 38 H 6.291896 4.839905 2.725591 2.734138 2.161300 39 H 8.227193 6.869173 5.071891 4.655415 3.406644 40 H 6.949064 6.155169 5.896417 4.634515 3.406247 41 H 4.466392 3.729691 4.035416 2.673208 2.145416 42 H 2.752644 4.145291 6.481069 6.199372 7.341314 43 H 3.076891 4.101375 6.080548 6.111934 7.380230 26 27 28 29 30 26 C 0.000000 27 C 1.385670 0.000000 28 C 2.407896 1.399742 0.000000 29 C 2.788414 2.425813 1.398693 0.000000 30 C 2.414727 2.789895 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926639 13.249823 13.639876 12.770273 11.392943 33 H 11.046799 12.169742 12.156968 11.016223 9.767026 34 H 6.987559 8.268227 8.716298 7.998863 6.666684 35 H 8.113526 8.972165 8.842288 7.824518 6.827703 36 H 6.256029 7.319379 7.302896 6.216835 4.927107 37 H 2.914981 4.248623 5.283852 5.309296 4.310852 38 H 1.084742 2.134016 3.386475 3.873058 3.402465 39 H 2.150013 1.084141 2.154839 3.406064 3.874001 40 H 3.872662 3.406132 2.153641 1.084279 2.150846 41 H 3.392410 3.873312 3.395477 2.149287 1.083499 42 H 8.599594 9.712878 9.737436 8.652816 7.386862 43 H 8.469305 9.681189 9.933030 9.029717 7.719392 31 32 33 34 35 31 C 0.000000 32 H 15.055128 0.000000 33 H 13.448071 4.165316 0.000000 34 H 10.114742 5.563403 6.090638 0.000000 35 H 9.972265 8.010115 6.995705 4.185515 0.000000 36 H 8.621959 6.890927 4.865892 3.979679 5.081212 37 H 6.626625 9.742619 9.760823 4.969228 7.443558 38 H 4.587931 11.772333 11.255551 6.879210 8.489695 39 H 2.672046 14.060917 13.148110 9.054346 9.897081 40 H 2.673184 13.251670 11.202780 8.614180 7.985278 41 H 4.603184 10.767545 8.885490 6.259330 6.130531 42 H 11.044875 5.193435 2.568804 4.792207 6.214287 43 H 11.292436 4.797450 3.535965 4.764032 7.282506 36 37 38 39 40 36 H 0.000000 37 H 5.557384 0.000000 38 H 6.605549 2.255747 0.000000 39 H 8.318993 4.703357 2.462606 0.000000 40 H 6.540135 6.331092 4.957272 4.297940 0.000000 41 H 4.123280 4.781308 4.293428 4.957436 2.486197 42 H 2.492674 7.489848 8.827544 10.679966 8.921112 43 H 3.226466 6.963438 8.498141 10.548590 9.471068 41 42 43 41 H 0.000000 42 H 6.570902 0.000000 43 H 7.095668 1.782417 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): 0.3255907 0.0636696 0.0617266 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 2864.6343353131 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-92193.chk" B after Tr= 0.000032 -0.000023 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000115 -0.000078 0.000052 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2657. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1043 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2507 1377. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001520 -0.000000337 -0.000000067 2 9 -0.000000640 -0.000002186 0.000000489 3 9 -0.000001668 0.000001441 -0.000000091 4 8 0.000000677 0.000000871 -0.000000296 5 1 0.000001570 0.000000763 -0.000000016 6 7 -0.000000427 0.000002645 -0.000000280 7 7 0.000000838 0.000001404 -0.000000512 8 7 -0.000000010 0.000002369 -0.000000306 9 7 0.000000835 -0.000000548 0.000000117 10 7 -0.000000161 -0.000002148 0.000000302 11 6 0.000000088 0.000001622 0.000000048 12 6 -0.000001116 0.000002786 -0.000000387 13 6 -0.000000120 0.000002043 -0.000000485 14 6 0.000000468 0.000001550 -0.000000318 15 6 -0.000000166 -0.000000346 -0.000000668 16 6 -0.000000347 -0.000000510 0.000000265 17 6 -0.000000971 -0.000001372 0.000000263 18 6 -0.000001765 -0.000001684 0.000000513 19 6 -0.000001938 0.000000491 0.000000097 20 6 -0.000002087 0.000000004 0.000000140 21 6 -0.000000320 0.000000545 0.000000216 22 6 0.000000700 0.000000266 0.000000008 23 6 0.000001436 -0.000000816 -0.000000317 24 6 0.000000894 -0.000000749 0.000000176 25 6 0.000000537 -0.000000967 0.000000182 26 6 0.000001643 -0.000001513 0.000000223 27 6 0.000001101 -0.000001621 0.000000288 28 6 0.000000262 -0.000001731 0.000000123 29 6 -0.000000524 -0.000001096 0.000000215 30 6 -0.000000647 -0.000000751 0.000000048 31 6 -0.000000276 -0.000001764 0.000000445 32 1 0.000000686 0.000001778 -0.000000416 33 1 -0.000001388 0.000002930 -0.000000373 34 1 0.000000600 -0.000000869 0.000000050 35 1 -0.000002404 -0.000001720 0.000000299 36 1 -0.000000780 0.000001309 -0.000000228 37 1 0.000002182 -0.000001335 0.000000139 38 1 0.000002111 -0.000001686 0.000000221 39 1 0.000001620 -0.000002154 0.000000266 40 1 -0.000001236 -0.000000946 0.000000229 41 1 -0.000000797 -0.000000444 0.000000100 42 1 -0.000000370 0.000002212 -0.000000235 43 1 0.000000391 0.000002263 -0.000000470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002930 RMS 0.000001122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000524 RMS 0.000000124 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 21 DE= -1.04D-10 DEPred=-2.33D-10 R= 4.46D-01 Trust test= 4.46D-01 RLast= 2.49D-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 0 1 ITU= 0 Eigenvalues --- 0.00217 0.00265 0.00789 0.01051 0.01101 Eigenvalues --- 0.01391 0.01457 0.01554 0.01718 0.01789 Eigenvalues --- 0.01803 0.01883 0.01904 0.02023 0.02087 Eigenvalues --- 0.02095 0.02146 0.02150 0.02179 0.02182 Eigenvalues --- 0.02206 0.02208 0.02215 0.02345 0.02373 Eigenvalues --- 0.02428 0.02505 0.02528 0.02562 0.02615 Eigenvalues --- 0.02955 0.03255 0.04366 0.04885 0.05358 Eigenvalues --- 0.05720 0.05919 0.06106 0.07052 0.07449 Eigenvalues --- 0.08259 0.09047 0.09233 0.10775 0.12533 Eigenvalues --- 0.13149 0.14163 0.15721 0.15886 0.15984 Eigenvalues --- 0.15995 0.16000 0.16006 0.16012 0.16098 Eigenvalues --- 0.16351 0.16703 0.17744 0.20407 0.20847 Eigenvalues --- 0.21987 0.22254 0.22753 0.22921 0.23432 Eigenvalues --- 0.23717 0.23937 0.24358 0.24541 0.24747 Eigenvalues --- 0.24995 0.25220 0.25961 0.26207 0.27935 Eigenvalues --- 0.29368 0.29805 0.30721 0.31326 0.32859 Eigenvalues --- 0.33272 0.33665 0.34277 0.34437 0.34872 Eigenvalues --- 0.34998 0.35120 0.35208 0.35295 0.35381 Eigenvalues --- 0.35416 0.35447 0.35568 0.35653 0.35885 Eigenvalues --- 0.35958 0.36039 0.37853 0.40162 0.41949 Eigenvalues --- 0.42480 0.43486 0.45732 0.46088 0.46302 Eigenvalues --- 0.46837 0.47697 0.48153 0.48920 0.49566 Eigenvalues --- 0.50465 0.50826 0.51976 0.52122 0.53558 Eigenvalues --- 0.54891 0.55536 0.56872 0.58648 0.61564 Eigenvalues --- 0.64350 0.68124 1.29732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-4.89612330D-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= 2.16963628D-03 Quartic linear search produced a step of -0.18893. Iteration 1 RMS(Cart)= 0.00001605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 0.00000 3.29601 R2 3.24046 -0.00000 -0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 -0.00000 0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 -0.00000 0.00000 -0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 -0.00000 -0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 -0.00000 0.00000 2.53699 R12 2.74779 -0.00000 -0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 0.00000 0.00000 -0.00000 -0.00000 2.60288 R15 2.18766 -0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 -0.00000 0.00000 0.00000 2.04129 R17 2.04144 0.00000 -0.00000 0.00000 0.00000 2.04144 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 0.00000 -0.00000 0.00000 0.00000 2.05492 R20 2.06688 0.00000 -0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 -0.00000 -0.00000 0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 -0.00000 0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 -0.00000 -0.00000 -0.00000 2.78803 R25 2.97476 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 -0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 -0.00000 -0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 -0.00000 -0.00000 0.00000 0.00000 2.75267 R29 2.53568 0.00000 0.00000 -0.00000 0.00000 2.53568 R30 2.05637 0.00000 -0.00000 0.00000 0.00000 2.05637 R31 2.51083 0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 -0.00000 -0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 0.00000 -0.00000 0.00000 -0.00000 2.05139 R34 2.58511 0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04093 0.00000 -0.00000 0.00000 0.00000 2.04093 R36 2.78739 0.00000 -0.00000 0.00000 0.00000 2.78739 R37 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 0.00000 2.64612 R39 2.61854 0.00000 -0.00000 0.00000 0.00000 2.61854 R40 2.04987 0.00000 -0.00000 0.00000 0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 0.00000 2.64315 R44 2.71821 0.00000 -0.00000 0.00000 0.00000 2.71821 R45 2.62076 -0.00000 -0.00000 0.00000 -0.00000 2.62076 R46 2.04899 0.00000 -0.00000 0.00000 -0.00000 2.04899 R47 2.04752 0.00000 -0.00000 0.00000 0.00000 2.04752 A1 1.55227 -0.00000 -0.00000 -0.00000 -0.00000 1.55227 A2 1.87132 0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 0.00000 -0.00000 0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 -0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 -0.00000 0.00000 0.00000 1.91066 A6 2.09574 -0.00000 -0.00000 -0.00000 -0.00000 2.09574 A7 2.27676 0.00000 0.00000 -0.00000 0.00000 2.27676 A8 1.95007 0.00000 -0.00000 0.00000 -0.00000 1.95007 A9 2.00048 -0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 0.00000 -0.00000 0.00000 0.00000 2.12460 A12 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 0.00000 -0.00000 0.00000 -0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88681 0.00000 0.00000 0.00000 0.00000 1.88681 A17 1.90259 0.00000 -0.00000 0.00000 -0.00000 1.90259 A18 1.95964 0.00000 0.00000 -0.00000 -0.00000 1.95964 A19 1.87438 0.00000 -0.00000 0.00000 0.00000 1.87438 A20 1.91302 -0.00000 -0.00000 0.00000 0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01183 -0.00000 -0.00000 -0.00000 -0.00000 2.01183 A23 1.99997 -0.00000 -0.00000 -0.00000 -0.00000 1.99997 A24 2.11906 0.00000 -0.00000 0.00000 0.00000 2.11906 A25 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A26 2.03695 0.00000 0.00000 0.00000 0.00000 2.03695 A27 2.14564 0.00000 0.00000 0.00000 0.00000 2.14564 A28 1.94359 -0.00000 0.00000 -0.00000 -0.00000 1.94359 A29 2.07749 -0.00000 0.00000 -0.00000 -0.00000 2.07749 A30 2.10556 -0.00000 -0.00000 -0.00000 -0.00000 2.10556 A31 2.10126 0.00000 -0.00000 -0.00000 -0.00000 2.10126 A32 2.08428 -0.00000 0.00000 -0.00000 -0.00000 2.08428 A33 2.09755 0.00000 -0.00000 0.00000 0.00000 2.09755 A34 2.11204 0.00000 0.00000 0.00000 0.00000 2.11204 A35 2.07474 -0.00000 -0.00000 -0.00000 -0.00000 2.07474 A36 2.07906 0.00000 -0.00000 0.00000 0.00000 2.07906 A37 2.00525 0.00000 0.00000 0.00000 0.00000 2.00525 A38 2.06947 -0.00000 -0.00000 -0.00000 -0.00000 2.06947 A39 2.18534 -0.00000 0.00000 -0.00000 0.00000 2.18534 A40 2.17336 -0.00000 -0.00000 -0.00000 -0.00000 2.17335 A41 2.06390 -0.00000 -0.00000 0.00000 -0.00000 2.06390 A42 2.13774 -0.00000 -0.00000 -0.00000 -0.00000 2.13774 A43 2.07010 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0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-8.189964D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.583098 5.331119 7.264216 2 9 0 -1.126034 7.964808 3.820369 3 9 0 3.877020 9.621364 3.832001 4 8 0 3.100130 5.639920 4.899426 5 1 0 3.275086 5.388984 3.970567 6 7 0 5.296544 7.400608 0.961252 7 7 0 4.415937 5.999832 2.488710 8 7 0 4.967699 7.072107 3.096991 9 7 0 2.037267 7.549112 8.475037 10 7 0 -0.334807 9.377398 15.478842 11 6 0 4.635311 6.244883 1.209115 12 6 0 5.483632 7.895738 2.170820 13 6 0 4.926145 7.189559 4.545711 14 6 0 3.519115 6.945285 5.055733 15 6 0 2.407031 8.020717 4.910719 16 6 0 1.047496 7.532728 4.565345 17 6 0 0.103281 8.392228 4.139360 18 6 0 0.339695 9.824110 4.264482 19 6 0 1.628790 10.191291 4.202020 20 6 0 2.656080 9.361220 4.347049 21 6 0 3.043549 7.598248 6.287092 22 6 0 2.260731 6.935941 7.350831 23 6 0 0.956968 5.544634 8.846249 24 6 0 1.298839 6.773305 9.341080 25 6 0 0.947380 7.316157 10.666781 26 6 0 0.338359 6.517293 11.643059 27 6 0 0.004893 7.043097 12.880966 28 6 0 0.283769 8.385962 13.160644 29 6 0 0.897206 9.192483 12.196507 30 6 0 1.225296 8.656863 10.960057 31 6 0 -0.058885 8.935636 14.444969 32 1 0 4.306165 5.565960 0.436092 33 1 0 5.967454 8.828054 2.423230 34 1 0 0.817168 6.480013 4.672008 35 1 0 -0.478154 10.459373 4.598713 36 1 0 3.666323 8.391694 6.688352 37 1 0 0.375871 4.763996 9.314613 38 1 0 0.129341 5.472015 11.442134 39 1 0 -0.465476 6.422020 13.634875 40 1 0 1.111472 10.231436 12.420844 41 1 0 1.700458 9.271148 10.204515 42 1 0 5.297135 8.175453 4.815624 43 1 0 5.570625 6.422209 4.983998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112318 0.000000 3 F 5.953854 5.270186 0.000000 4 O 2.826478 4.942664 4.194621 0.000000 5 H 3.703283 5.101694 4.277214 0.977936 0.000000 6 N 7.602619 7.052828 3.897179 4.840813 4.145949 7 N 5.592639 6.028921 3.900046 2.769916 1.967377 8 N 5.643788 6.201111 2.868541 2.964414 2.541845 9 N 2.567460 5.643156 5.407098 4.190428 5.146708 10 N 9.355790 11.770363 12.387410 11.734206 12.703511 11 C 6.842165 6.555142 4.342253 4.042420 3.195057 12 C 6.908989 6.812743 2.884182 4.267914 3.794809 13 C 4.692551 6.144591 2.742940 2.420914 2.509752 14 C 3.351283 4.913548 2.964290 1.379839 1.912905 15 C 3.667663 3.697910 2.426225 2.479659 2.926333 16 C 3.523899 2.337929 3.592547 2.812053 3.148263 17 C 4.617897 1.340022 3.980747 4.139324 4.371306 18 C 5.543593 2.408859 3.569428 5.052781 5.326654 19 C 5.744598 3.562575 2.348674 4.833859 5.081930 20 C 5.089486 4.065925 1.350424 3.788189 4.037768 21 C 2.868373 4.858447 3.288639 2.400805 3.209477 22 C 1.744174 4.999290 4.712329 2.897179 3.853333 23 C 1.714775 5.954461 7.091482 4.492175 5.400942 24 C 2.544419 6.146376 6.716279 4.925190 5.887640 25 C 3.990233 7.182837 7.785306 6.380163 7.346529 26 C 4.704322 8.089142 9.119759 7.339874 8.292442 27 C 6.080253 9.177307 10.174704 8.674928 9.634598 28 C 6.766696 9.455456 10.072798 9.149882 10.118664 29 C 6.301434 8.704043 8.889780 8.409575 9.369472 30 C 4.984760 7.548697 7.666230 7.024827 7.983335 31 C 8.200722 10.722100 11.340047 10.581044 11.550203 32 H 7.354831 6.834953 5.306850 4.623997 3.686049 33 H 7.408527 7.281123 2.642704 4.951494 4.633605 34 H 2.937031 2.589582 4.465018 2.443234 2.779159 35 H 6.136176 2.692290 4.500850 6.010131 6.339576 36 H 3.746808 5.601272 3.116925 3.330629 4.068869 37 H 2.446048 6.533577 8.118565 5.261435 6.111864 38 H 4.425862 8.116728 9.443321 7.187545 8.107214 39 H 6.780266 9.956960 11.188807 9.467486 10.414309 40 H 7.129260 9.171271 9.043709 9.033743 9.976861 41 H 4.917617 7.103020 6.743071 6.579427 7.510842 42 H 5.280144 6.503231 2.252754 3.356007 3.545026 43 H 4.721255 6.969856 3.798682 2.592774 2.713687 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191575 6.625289 6.143155 0.000000 10 N 15.696504 14.238015 13.665328 7.617260 0.000000 11 C 1.354387 1.321188 2.087788 7.825885 15.431781 12 C 1.320307 2.198975 1.342515 7.193103 14.599760 13 C 3.609721 2.430436 1.454068 4.890245 12.328731 14 C 4.486796 2.878850 2.439498 3.775199 11.375813 15 C 4.932758 3.739760 3.278184 3.614347 11.001977 16 C 5.573271 4.243651 4.211440 4.033065 11.154282 17 C 6.168765 5.200693 5.147020 4.821747 11.390625 18 C 6.430789 5.864658 5.509535 5.078006 11.243504 19 C 5.634085 5.317137 4.700927 5.040500 11.475402 20 C 4.720135 4.224862 3.485150 4.550489 11.526599 21 C 5.786157 4.343511 3.762436 2.408759 9.953238 22 C 7.089343 5.400133 5.043944 1.299906 8.874802 23 C 9.189654 7.251895 7.174477 2.307115 7.768530 24 C 9.305733 7.567664 7.248342 1.377383 6.864563 25 C 10.635772 8.980225 8.574628 2.458834 5.389680 26 C 11.809524 10.034766 9.735189 3.739960 4.831830 27 C 13.046416 11.337756 10.970709 4.878402 3.509034 28 C 13.225883 11.690107 11.177769 5.072473 2.596079 29 C 12.198194 10.808136 10.191472 4.224895 3.510809 30 C 10.868732 9.434178 8.851262 2.839319 4.834513 31 C 14.589295 13.099431 12.550533 6.477374 1.157662 32 H 2.150017 2.100842 3.128336 8.585187 16.197223 33 H 2.150605 3.226505 2.129979 7.328467 14.507559 34 H 5.889143 4.236567 4.478634 4.134568 11.247647 35 H 7.478924 6.949227 6.586810 5.461030 10.934735 36 H 6.036518 4.890800 4.041382 2.560471 9.708418 37 H 10.047058 8.027601 8.066665 3.349925 7.732158 38 H 11.843493 9.940689 9.778109 4.093675 5.635820 39 H 13.956333 12.175526 11.873880 5.844483 3.485907 40 H 12.524004 11.290406 10.572894 4.860180 3.488905 41 H 10.093000 8.809596 8.125733 2.463725 5.654390 42 H 3.931483 3.305203 2.068719 4.940683 12.118898 43 H 4.149081 2.781757 2.084871 5.093317 12.399558 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479924 2.539604 0.000000 14 C 4.066070 3.617376 1.516418 0.000000 15 C 4.671262 4.121667 2.677683 1.553806 0.000000 16 C 5.078901 5.054189 3.893850 2.587368 1.485178 17 C 5.808332 5.750637 4.987138 3.821165 2.457698 18 C 6.371691 5.878956 5.296741 4.361470 2.818461 19 C 5.794030 4.924951 4.472255 3.852104 2.412323 20 C 4.845157 3.857287 3.147821 2.661542 1.475363 21 C 5.491007 4.794393 2.596844 1.472674 1.574179 22 C 6.620941 6.175825 3.877815 2.617459 2.674376 23 C 8.505667 8.401174 6.079043 4.784813 4.870531 24 C 8.805687 8.377647 6.027120 4.829431 4.734156 25 C 10.207640 9.648567 7.301650 6.183464 5.979903 26 C 11.287391 10.867256 8.477740 7.327569 7.201673 27 C 12.582131 12.060299 9.680736 8.578671 8.381578 28 C 12.898030 12.167790 9.859011 8.844919 8.526600 29 C 11.974329 11.100957 8.875738 7.931895 7.532285 30 C 10.607861 9.796092 7.549377 6.561414 6.196424 31 C 14.299072 13.507613 11.220276 10.243111 9.890386 32 H 1.080202 3.134258 4.461997 4.884984 5.445625 33 H 3.149834 1.080281 2.876442 4.058232 4.417692 34 H 5.159954 5.480520 4.171702 2.768436 2.226750 35 H 7.443039 6.928909 6.316719 5.341895 3.790605 36 H 5.964041 4.894556 2.761012 2.186142 2.209846 37 H 9.275503 9.323669 7.023586 5.725038 5.841757 38 H 11.207844 10.977255 8.574376 7.378836 7.371780 39 H 13.433128 12.999549 10.595829 9.473777 9.322984 40 H 12.410194 11.385704 9.264042 8.416674 7.935221 41 H 9.934227 8.985789 6.838137 5.935243 5.485171 42 H 4.143913 2.666084 1.087416 2.175390 2.895805 43 H 3.893071 3.176921 1.093744 2.118360 3.545268 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745517 2.359604 1.341823 0.000000 20 C 2.445113 2.738405 2.363625 1.328674 0.000000 21 C 2.636842 3.726705 4.044285 3.615652 2.649900 22 C 3.096293 4.133873 4.643000 4.572927 3.880848 23 C 4.720896 5.567080 6.299804 6.603910 6.139716 24 C 4.842267 5.577469 5.999935 6.180731 5.786169 25 C 6.106100 6.669157 6.902792 7.108013 6.858640 26 C 7.185265 7.737968 8.085694 8.398365 8.166487 27 C 8.395018 8.845649 9.060349 9.374021 9.232022 28 C 8.671243 9.023091 9.011830 9.237166 9.179239 29 C 7.811018 8.135621 7.976640 8.089787 8.045874 30 C 6.495201 6.917431 6.854012 6.941782 6.802582 31 C 10.039880 10.321199 10.226953 10.456716 10.465186 32 H 5.615855 6.274250 6.965723 6.537908 5.694064 33 H 5.520191 6.125648 6.004498 4.883289 3.866593 34 H 1.082884 2.109482 3.402505 3.827950 3.433446 35 H 3.300602 2.195942 1.088185 2.160659 3.330570 36 H 3.478971 4.380939 4.358143 3.684011 2.728053 37 H 5.538277 6.326264 7.149118 7.560684 7.142164 38 H 7.237388 7.865038 8.396646 8.771497 8.476471 39 H 9.261703 9.714422 10.001339 10.371697 10.229698 40 H 8.306383 8.542957 8.202914 8.235187 8.266151 41 H 5.937062 6.333212 6.118940 6.073034 5.935590 42 H 4.305249 5.242180 5.253384 4.230469 2.932709 43 H 4.676240 5.872499 6.281183 5.509586 4.187848 21 22 23 24 25 21 C 0.000000 22 C 1.477496 0.000000 23 C 3.888500 2.423182 0.000000 24 C 3.612670 2.216479 1.367979 0.000000 25 C 4.863659 3.586779 2.540221 1.475024 0.000000 26 C 6.096958 4.721653 3.025044 2.507424 1.400789 27 C 7.281538 5.973499 4.408036 3.778608 2.421871 28 C 7.448664 6.305939 5.209639 4.268501 2.793602 29 C 6.486105 5.516498 4.953242 3.763933 2.421400 30 C 5.124774 4.130401 3.771757 2.484811 1.400264 31 C 8.829759 7.726978 6.623935 5.706905 4.232019 32 H 6.321281 7.339909 9.052531 9.476313 10.909245 33 H 4.999107 6.449894 8.782994 8.595033 9.769498 34 H 2.969127 3.076985 4.280043 4.703006 6.054205 35 H 4.841390 5.243111 6.652503 6.263773 6.980931 36 H 1.085548 2.129268 4.483624 3.906550 4.937340 37 H 4.931062 3.482310 1.080015 2.211311 2.944233 38 H 6.291894 4.839903 2.725593 2.734138 2.161300 39 H 8.227192 6.869173 5.071892 4.655415 3.406644 40 H 6.949066 6.155170 5.896416 4.634515 3.406247 41 H 4.466395 3.729693 4.035415 2.673208 2.145416 42 H 2.752642 4.145288 6.481065 6.199367 7.341308 43 H 3.076887 4.101367 6.080539 6.111921 7.380214 26 27 28 29 30 26 C 0.000000 27 C 1.385670 0.000000 28 C 2.407896 1.399742 0.000000 29 C 2.788414 2.425813 1.398693 0.000000 30 C 2.414727 2.789895 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926636 13.249822 13.639879 12.770279 11.392948 33 H 11.046790 12.169735 12.156964 11.016222 9.767025 34 H 6.987575 8.268244 8.716312 7.998874 6.666693 35 H 8.113538 8.972179 8.842297 7.824518 6.827699 36 H 6.256025 7.319375 7.302894 6.216835 4.927108 37 H 2.914982 4.248624 5.283850 5.309294 4.310849 38 H 1.084742 2.134016 3.386475 3.873058 3.402465 39 H 2.150013 1.084141 2.154839 3.406064 3.874001 40 H 3.872662 3.406132 2.153641 1.084279 2.150846 41 H 3.392410 3.873312 3.395477 2.149287 1.083499 42 H 8.599584 9.712868 9.737429 8.652813 7.386860 43 H 8.469283 9.681166 9.933011 9.029703 7.719381 31 32 33 34 35 31 C 0.000000 32 H 15.055132 0.000000 33 H 13.448067 4.165316 0.000000 34 H 10.114757 5.563414 6.090627 0.000000 35 H 9.972277 8.010157 6.995698 4.185515 0.000000 36 H 8.621957 6.890931 4.865889 3.979680 5.081198 37 H 6.626624 9.742612 9.760815 4.969229 7.443547 38 H 4.587931 11.772326 11.255540 6.879228 8.489711 39 H 2.672046 14.060913 13.148101 9.054365 9.897100 40 H 2.673184 13.251680 11.202782 8.614189 7.985273 41 H 4.603184 10.767554 8.885492 6.259334 6.130517 42 H 11.044868 5.193435 2.568805 4.792207 6.214283 43 H 11.292416 4.797445 3.535972 4.764036 7.282504 36 37 38 39 40 36 H 0.000000 37 H 5.557384 0.000000 38 H 6.605544 2.255752 0.000000 39 H 8.318988 4.703358 2.462606 0.000000 40 H 6.540136 6.331089 4.957272 4.297940 0.000000 41 H 4.123283 4.781305 4.293428 4.957436 2.486197 42 H 2.492674 7.489846 8.827532 10.679954 8.921111 43 H 3.226463 6.963431 8.498115 10.548563 9.471058 41 42 43 41 H 0.000000 42 H 6.570904 0.000000 43 H 7.095663 1.782417 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): 0.3255898 0.0636696 0.0617266 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 2864.6340491003 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-92193.chk" B after Tr= -0.000033 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1449. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2852 1710. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1449. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2734 1272. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001474 -0.000000359 0.000000057 2 9 -0.000000660 -0.000002243 0.000000421 3 9 -0.000001800 0.000001296 -0.000000015 4 8 0.000000717 0.000000850 -0.000000114 5 1 0.000001500 0.000000842 -0.000000248 6 7 -0.000000636 0.000002409 -0.000000313 7 7 0.000000937 0.000001756 -0.000000435 8 7 0.000000160 0.000002255 -0.000000336 9 7 0.000000652 -0.000000406 0.000000061 10 7 -0.000000304 -0.000002092 0.000000268 11 6 0.000000180 0.000001778 -0.000000541 12 6 -0.000001084 0.000002664 -0.000000193 13 6 -0.000000152 0.000002213 -0.000000530 14 6 0.000000569 0.000001462 -0.000000078 15 6 -0.000000368 -0.000000347 -0.000000312 16 6 -0.000000326 -0.000000662 0.000000159 17 6 -0.000000960 -0.000001110 0.000000279 18 6 -0.000001837 -0.000001560 0.000000426 19 6 -0.000002215 -0.000000027 0.000000162 20 6 -0.000001510 0.000000538 -0.000000043 21 6 -0.000000263 0.000000683 0.000000171 22 6 0.000000646 0.000000164 -0.000000009 23 6 0.000001357 -0.000000790 -0.000000115 24 6 0.000000935 -0.000000855 0.000000181 25 6 0.000000549 -0.000000972 0.000000125 26 6 0.000001620 -0.000001557 0.000000326 27 6 0.000001044 -0.000001535 0.000000257 28 6 0.000000143 -0.000001611 0.000000236 29 6 -0.000000578 -0.000001183 0.000000378 30 6 -0.000000603 -0.000000705 0.000000025 31 6 0.000000020 -0.000001939 0.000000271 32 1 0.000000663 0.000001789 -0.000000379 33 1 -0.000001381 0.000002833 -0.000000404 34 1 0.000000562 -0.000000942 0.000000095 35 1 -0.000002319 -0.000001751 0.000000319 36 1 -0.000000693 0.000001204 -0.000000247 37 1 0.000002214 -0.000001343 0.000000110 38 1 0.000002081 -0.000001671 0.000000169 39 1 0.000001599 -0.000002131 0.000000217 40 1 -0.000001198 -0.000000970 0.000000207 41 1 -0.000000740 -0.000000454 0.000000115 42 1 -0.000000392 0.000002194 -0.000000272 43 1 0.000000398 0.000002283 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002833 RMS 0.000001110 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 0.000000094 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 22 DE= -8.78D-11 DEPred=-8.19D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 6.84D-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 0 ITU= 1 0 Eigenvalues --- 0.00215 0.00276 0.00774 0.01061 0.01090 Eigenvalues --- 0.01402 0.01453 0.01550 0.01724 0.01783 Eigenvalues --- 0.01795 0.01883 0.01902 0.02027 0.02086 Eigenvalues --- 0.02096 0.02146 0.02153 0.02181 0.02185 Eigenvalues --- 0.02203 0.02206 0.02215 0.02332 0.02392 Eigenvalues --- 0.02432 0.02502 0.02526 0.02560 0.02620 Eigenvalues --- 0.02921 0.03275 0.04439 0.05010 0.05469 Eigenvalues --- 0.05685 0.05900 0.06150 0.07046 0.07499 Eigenvalues --- 0.08298 0.08912 0.09225 0.10824 0.12660 Eigenvalues --- 0.13127 0.14042 0.15692 0.15896 0.15964 Eigenvalues --- 0.15994 0.16001 0.16003 0.16008 0.16103 Eigenvalues --- 0.16268 0.16822 0.17728 0.20452 0.20822 Eigenvalues --- 0.21981 0.22231 0.22749 0.22936 0.23444 Eigenvalues --- 0.23722 0.23989 0.24366 0.24547 0.24744 Eigenvalues --- 0.24995 0.25186 0.25928 0.26173 0.28136 Eigenvalues --- 0.29408 0.29965 0.30661 0.31357 0.32872 Eigenvalues --- 0.33292 0.33676 0.34250 0.34434 0.34916 Eigenvalues --- 0.34997 0.35118 0.35209 0.35291 0.35381 Eigenvalues --- 0.35419 0.35445 0.35567 0.35655 0.35886 Eigenvalues --- 0.35952 0.36049 0.37506 0.39872 0.41945 Eigenvalues --- 0.42482 0.43682 0.45695 0.45889 0.46211 Eigenvalues --- 0.46832 0.47696 0.48148 0.48937 0.49356 Eigenvalues --- 0.50653 0.50696 0.51856 0.52130 0.53660 Eigenvalues --- 0.54859 0.55476 0.56894 0.58631 0.61217 Eigenvalues --- 0.64386 0.67678 1.29690 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.32776139D-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= 2.14520688D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 -0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 0.00000 0.00000 -0.00000 -0.00000 2.60288 R15 2.18766 -0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00001 0.00001 2.93628 R22 2.78295 0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 -0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 -0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 -0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 -0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55227 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09574 0.00000 0.00000 -0.00001 -0.00001 2.09573 A7 2.27676 -0.00000 0.00000 0.00001 0.00001 2.27677 A8 1.95007 0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 -0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 -0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88681 -0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90259 0.00000 0.00000 -0.00000 -0.00000 1.90259 A18 1.95964 0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 -0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01183 -0.00000 0.00000 -0.00001 -0.00001 2.01182 A23 1.99997 -0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A26 2.03695 0.00000 0.00000 -0.00001 -0.00001 2.03695 A27 2.14564 -0.00000 0.00000 -0.00000 -0.00000 2.14564 A28 1.94359 0.00000 0.00000 0.00000 0.00000 1.94359 A29 2.07749 -0.00000 0.00000 0.00001 0.00001 2.07749 A30 2.10556 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A31 2.10126 -0.00000 0.00000 0.00000 0.00000 2.10126 A32 2.08428 -0.00000 0.00000 0.00000 0.00000 2.08428 A33 2.09755 0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11204 -0.00000 0.00000 -0.00000 -0.00000 2.11203 A35 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A36 2.07906 -0.00000 0.00000 0.00000 0.00000 2.07906 A37 2.00525 0.00000 0.00000 0.00000 0.00000 2.00525 A38 2.06947 -0.00000 0.00000 -0.00000 -0.00000 2.06947 A39 2.18534 -0.00000 0.00000 -0.00000 -0.00000 2.18534 A40 2.17335 -0.00000 0.00000 -0.00001 -0.00001 2.17335 A41 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 A42 2.13774 0.00000 0.00000 -0.00000 -0.00000 2.13774 A43 2.07010 -0.00000 0.00000 0.00001 0.00001 2.07011 A44 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-0.00004 -0.00004 1.17349 D78 -1.98076 -0.00000 0.00000 -0.00003 -0.00003 -1.98080 D79 -2.75543 -0.00000 0.00000 -0.00005 -0.00005 -2.75548 D80 0.37346 -0.00000 0.00000 -0.00004 -0.00004 0.37342 D81 0.01166 0.00000 0.00000 0.00000 0.00000 0.01167 D82 -3.13820 -0.00000 0.00000 -0.00000 -0.00000 -3.13821 D83 -3.12475 0.00000 0.00000 0.00001 0.00001 -3.12474 D84 0.00857 -0.00000 0.00000 0.00000 0.00000 0.00858 D85 -3.00767 0.00000 0.00000 0.00010 0.00010 -3.00757 D86 0.13463 0.00000 0.00000 0.00010 0.00010 0.13473 D87 0.14254 0.00000 0.00000 0.00011 0.00011 0.14265 D88 -2.99835 0.00000 0.00000 0.00011 0.00011 -2.99824 D89 -3.13343 0.00000 0.00000 0.00001 0.00001 -3.13342 D90 0.01833 0.00000 0.00000 0.00001 0.00001 0.01834 D91 0.00747 0.00000 0.00000 0.00001 0.00001 0.00747 D92 -3.12396 0.00000 0.00000 0.00001 0.00001 -3.12395 D93 3.13493 -0.00000 0.00000 -0.00001 -0.00001 3.13492 D94 -0.00543 -0.00000 0.00000 -0.00001 -0.00001 -0.00544 D95 -0.00598 -0.00000 0.00000 -0.00000 -0.00000 -0.00598 D96 3.13685 -0.00000 0.00000 -0.00000 -0.00000 3.13685 D97 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12772 -0.00000 0.00000 -0.00001 -0.00001 3.12772 D100 -0.00895 -0.00000 0.00000 -0.00000 -0.00000 -0.00896 D101 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 D103 3.13535 -0.00000 0.00000 -0.00000 -0.00000 3.13535 D104 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D105 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14123 -0.00000 0.00000 -0.00000 -0.00000 3.14123 D111 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-1.549948D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.583002 5.331158 7.264187 2 9 0 -1.126006 7.964829 3.820276 3 9 0 3.877063 9.621376 3.832063 4 8 0 3.100105 5.639928 4.899423 5 1 0 3.275109 5.388975 3.970577 6 7 0 5.296502 7.400613 0.961267 7 7 0 4.416002 5.999782 2.488734 8 7 0 4.967708 7.072091 3.097009 9 7 0 2.037272 7.549108 8.475049 10 7 0 -0.334759 9.377367 15.478877 11 6 0 4.635342 6.244848 1.209136 12 6 0 5.483577 7.895754 2.170832 13 6 0 4.926143 7.189541 4.545729 14 6 0 3.519106 6.945285 5.055739 15 6 0 2.407030 8.020730 4.910717 16 6 0 1.047501 7.532747 4.565315 17 6 0 0.103303 8.392248 4.139295 18 6 0 0.339719 9.824128 4.264409 19 6 0 1.628817 10.191308 4.201986 20 6 0 2.656098 9.361232 4.347056 21 6 0 3.043532 7.598250 6.287094 22 6 0 2.260703 6.935950 7.350829 23 6 0 0.956887 5.544668 8.846226 24 6 0 1.298816 6.773314 9.341080 25 6 0 0.947379 7.316156 10.666791 26 6 0 0.338437 6.517266 11.643097 27 6 0 0.004983 7.043062 12.881010 28 6 0 0.283796 8.385944 13.160667 29 6 0 0.897160 9.192490 12.196505 30 6 0 1.225236 8.656879 10.960047 31 6 0 -0.058846 8.935610 14.444998 32 1 0 4.306226 5.565906 0.436117 33 1 0 5.967348 8.828098 2.423236 34 1 0 0.817163 6.480035 4.671983 35 1 0 -0.478141 10.459399 4.598601 36 1 0 3.666309 8.391692 6.688359 37 1 0 0.375751 4.764050 9.314574 38 1 0 0.129476 5.471973 11.442188 39 1 0 -0.465327 6.421966 13.634940 40 1 0 1.111379 10.231456 12.420827 41 1 0 1.700342 9.271183 10.204485 42 1 0 5.297151 8.175426 4.815650 43 1 0 5.570605 6.422177 4.984017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112286 0.000000 3 F 5.953835 5.270197 0.000000 4 O 2.826490 4.942644 4.194622 0.000000 5 H 3.703301 5.101708 4.277237 0.977936 0.000000 6 N 7.602600 7.052721 3.897188 4.840790 4.145921 7 N 5.592664 6.028951 3.900120 2.769928 1.967378 8 N 5.643797 6.201084 2.868566 2.964410 2.541828 9 N 2.567460 5.643231 5.407073 4.190428 5.146716 10 N 9.355787 11.770485 12.387382 11.734206 12.703519 11 C 6.842167 6.555113 4.342313 4.042413 3.195044 12 C 6.908973 6.812637 2.884155 4.267892 3.794780 13 C 4.692568 6.144580 2.742938 2.420913 2.509731 14 C 3.351290 4.913543 2.964284 1.379838 1.912907 15 C 3.667648 3.697909 2.426223 2.479658 2.926357 16 C 3.523870 2.337929 3.592554 2.812041 3.148287 17 C 4.617871 1.340022 3.980755 4.139309 4.371324 18 C 5.543573 2.408858 3.569430 5.052772 5.326672 19 C 5.744583 3.562578 2.348675 4.833856 5.081951 20 C 5.089468 4.065925 1.350425 3.788187 4.037789 21 C 2.868373 4.858458 3.288615 2.400803 3.209482 22 C 1.744174 4.999319 4.712307 2.897181 3.853343 23 C 1.714775 5.954477 7.091460 4.492183 5.400958 24 C 2.544418 6.146442 6.716255 4.925193 5.887651 25 C 3.990232 7.182929 7.785280 6.380165 7.346539 26 C 4.704322 8.089287 9.119738 7.339868 8.292445 27 C 6.080252 9.177456 10.174681 8.674923 9.634602 28 C 6.766693 9.455569 10.072771 9.149883 10.118673 29 C 6.301430 8.704112 8.889749 8.409582 9.369485 30 C 4.984757 7.548749 7.666198 7.024834 7.983350 31 C 8.200719 10.722219 11.340019 10.581044 11.550211 32 H 7.354835 6.834947 5.306927 4.623993 3.686043 33 H 7.408501 7.280977 2.642608 4.951466 4.633571 34 H 2.936996 2.589580 4.465028 2.443221 2.779187 35 H 6.136164 2.692285 4.500851 6.010128 6.339598 36 H 3.746813 5.601285 3.116884 3.330628 4.068868 37 H 2.446049 6.533573 8.118542 5.261447 6.111883 38 H 4.425863 8.116903 9.443302 7.187532 8.107211 39 H 6.780266 9.957136 11.188787 9.467478 10.414310 40 H 7.129256 9.171313 9.043676 9.033753 9.976878 41 H 4.917613 7.103022 6.743034 6.579440 7.510862 42 H 5.280160 6.503235 2.252746 3.356007 3.545012 43 H 4.721279 6.969840 3.798679 2.592768 2.713645 6 7 8 9 10 6 N 0.000000 7 N 2.251836 0.000000 8 N 2.185733 1.350639 0.000000 9 N 8.191554 6.625310 6.143152 0.000000 10 N 15.696485 14.238034 13.665325 7.617261 0.000000 11 C 1.354387 1.321188 2.087789 7.825890 15.431788 12 C 1.320307 2.198975 1.342515 7.193076 14.599735 13 C 3.609721 2.430432 1.454067 4.890237 12.328722 14 C 4.486777 2.878873 2.439498 3.775197 11.375812 15 C 4.932723 3.739813 3.278189 3.614362 11.001994 16 C 5.573206 4.243697 4.211430 4.033104 11.154330 17 C 6.168672 5.200732 5.147000 4.821813 11.390719 18 C 6.430697 5.864702 5.509520 5.078079 11.243612 19 C 5.634017 5.317191 4.700923 5.040548 11.475469 20 C 4.720099 4.224923 3.485158 4.550502 11.526618 21 C 5.786136 4.343537 3.762438 2.408759 9.953239 22 C 7.089322 5.400156 5.043946 1.299906 8.874802 23 C 9.189634 7.251917 7.174482 2.307116 7.768526 24 C 9.305711 7.567684 7.248341 1.377382 6.864562 25 C 10.635751 8.980244 8.574626 2.458834 5.389679 26 C 11.809496 10.034773 9.735173 3.739955 4.831830 27 C 13.046390 11.337765 10.970695 4.878399 3.509033 28 C 13.225864 11.690126 11.177766 5.072474 2.596079 29 C 12.198180 10.808165 10.191480 4.224901 3.510808 30 C 10.868718 9.434209 8.851272 2.839327 4.834512 31 C 14.589276 13.099450 12.550530 6.477375 1.157662 32 H 2.150017 2.100842 3.128338 8.585201 16.197240 33 H 2.150605 3.226506 2.129979 7.328422 14.507516 34 H 5.889087 4.236609 4.478626 4.134597 11.247685 35 H 7.478828 6.949270 6.586797 5.461130 10.934886 36 H 6.036502 4.890820 4.041383 2.560463 9.708414 37 H 10.047039 8.027624 8.066674 3.349925 7.732150 38 H 11.843459 9.940685 9.778081 4.093664 5.635821 39 H 13.956304 12.175529 11.873858 5.844478 3.485907 40 H 12.523995 11.290442 10.572911 4.860189 3.488903 41 H 10.092992 8.809636 8.125755 2.463740 5.654389 42 H 3.931489 3.305206 2.068721 4.940677 12.118889 43 H 4.149095 2.781719 2.084868 5.093302 12.399539 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479923 2.539608 0.000000 14 C 4.066073 3.617351 1.516419 0.000000 15 C 4.671278 4.121618 2.677690 1.553811 0.000000 16 C 5.078900 5.054116 3.893846 2.587365 1.485176 17 C 5.808316 5.750539 4.987132 3.821162 2.457697 18 C 6.371681 5.878858 5.296742 4.361473 2.818463 19 C 5.794039 4.924868 4.472261 3.852110 2.412327 20 C 4.845183 3.857229 3.147828 2.661544 1.475362 21 C 5.491012 4.794366 2.596848 1.472674 1.574178 22 C 6.620945 6.175800 3.877817 2.617461 2.674379 23 C 8.505670 8.401156 6.079052 4.784818 4.870526 24 C 8.805691 8.377622 6.027117 4.829431 4.734163 25 C 10.207644 9.648541 7.301643 6.183464 5.979915 26 C 11.287389 10.867221 8.477714 7.327560 7.201695 27 C 12.582131 12.060265 9.680712 8.578665 8.381601 28 C 12.898036 12.167764 9.859002 8.844919 8.526616 29 C 11.974342 11.100939 8.875746 7.931902 7.532292 30 C 10.607874 9.796075 7.549389 6.561421 6.196428 31 C 14.299079 13.507587 11.220267 10.243111 9.890402 32 H 1.080202 3.134259 4.461995 4.884993 5.445655 33 H 3.149835 1.080281 2.876448 4.058195 4.417609 34 H 5.159952 5.480459 4.171697 2.768433 2.226749 35 H 7.443025 6.928811 6.316728 5.341905 3.790611 36 H 5.964046 4.894535 2.761016 2.186140 2.209843 37 H 9.275506 9.323654 7.023600 5.725045 5.841748 38 H 11.207833 10.977211 8.574334 7.378819 7.371806 39 H 13.433123 12.999511 10.595795 9.473766 9.323011 40 H 12.410213 11.385694 9.264062 8.416686 7.935224 41 H 9.934245 8.985781 6.838168 5.935258 5.485163 42 H 4.143919 2.666090 1.087416 2.175393 2.895819 43 H 3.893057 3.176951 1.093744 2.118357 3.545272 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456649 0.000000 19 C 2.745520 2.359607 1.341824 0.000000 20 C 2.445113 2.738404 2.363623 1.328675 0.000000 21 C 2.636845 3.726717 4.044304 3.615666 2.649898 22 C 3.096306 4.133900 4.643031 4.572947 3.880848 23 C 4.720897 5.567092 6.299819 6.603917 6.139707 24 C 4.842295 5.577523 5.999993 6.180766 5.786174 25 C 6.106139 6.669231 6.902874 7.108063 6.858652 26 C 7.185330 7.738081 8.085813 8.398440 8.166511 27 C 8.395083 8.845765 9.060474 9.374100 9.232047 28 C 8.671290 9.023180 9.011931 9.237228 9.179256 29 C 7.811043 8.135676 7.976706 8.089826 8.045879 30 C 6.495218 6.917473 6.854063 6.941811 6.802583 31 C 10.039928 10.321291 10.227058 10.456782 10.465205 32 H 5.615873 6.274257 6.965734 6.537938 5.694108 33 H 5.520084 6.125508 6.004349 4.883149 3.866484 34 H 1.082884 2.109481 3.402503 3.827954 3.433447 35 H 3.300603 2.195940 1.088186 2.160659 3.330570 36 H 3.478973 4.380953 4.358166 3.684025 2.728046 37 H 5.538266 6.326260 7.149116 7.560678 7.142149 38 H 7.237468 7.865172 8.396783 8.771583 8.476500 39 H 9.261780 9.714557 10.001482 10.371788 10.229729 40 H 8.306394 8.542991 8.202959 8.235211 8.266150 41 H 5.937053 6.333214 6.118950 6.073034 5.935575 42 H 4.305255 5.242187 5.253401 4.230489 2.932725 43 H 4.676232 5.872490 6.281185 5.509593 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477496 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612670 2.216479 1.367979 0.000000 25 C 4.863659 3.586779 2.540220 1.475024 0.000000 26 C 6.096953 4.721649 3.025048 2.507423 1.400789 27 C 7.281534 5.973496 4.408037 3.778607 2.421871 28 C 7.448665 6.305939 5.209636 4.268500 2.793601 29 C 6.486112 5.516502 4.953235 3.763933 2.421400 30 C 5.124782 4.130405 3.771751 2.484811 1.400265 31 C 8.829761 7.726978 6.623930 5.706904 4.232017 32 H 6.321293 7.339920 9.052539 9.476324 10.909258 33 H 4.999063 6.449854 8.782963 8.594993 9.769455 34 H 2.969125 3.076992 4.280039 4.703028 6.054236 35 H 4.841421 5.243158 6.652533 6.263857 6.981046 36 H 1.085548 2.129267 4.483626 3.906545 4.937335 37 H 4.931063 3.482311 1.080016 2.211310 2.944230 38 H 6.291881 4.839894 2.725603 2.734136 2.161300 39 H 8.227185 6.869168 5.071896 4.655414 3.406644 40 H 6.949077 6.155176 5.896408 4.634514 3.406247 41 H 4.466410 3.729702 4.035407 2.673208 2.145416 42 H 2.752650 4.145292 6.481074 6.199364 7.341302 43 H 3.076891 4.101367 6.080549 6.111913 7.380199 26 27 28 29 30 26 C 0.000000 27 C 1.385670 0.000000 28 C 2.407896 1.399742 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414728 2.789896 2.408826 1.386845 0.000000 31 C 3.722482 2.455987 1.438417 2.456758 3.724438 32 H 11.926644 13.249832 13.639895 12.770300 11.392968 33 H 11.046738 12.169684 12.156920 11.016187 9.766990 34 H 6.987632 8.268299 8.716349 7.998890 6.666703 35 H 8.113700 8.972349 8.842439 7.824618 6.827779 36 H 6.256008 7.319360 7.302890 6.216843 4.927117 37 H 2.914992 4.248627 5.283844 5.309281 4.310837 38 H 1.084742 2.134017 3.386475 3.873058 3.402466 39 H 2.150013 1.084141 2.154839 3.406064 3.874001 40 H 3.872662 3.406132 2.153641 1.084279 2.150845 41 H 3.392410 3.873313 3.395477 2.149287 1.083499 42 H 8.599557 9.712843 9.737421 8.652824 7.386874 43 H 8.469237 9.681124 9.932993 9.029712 7.719396 31 32 33 34 35 31 C 0.000000 32 H 15.055149 0.000000 33 H 13.448024 4.165316 0.000000 34 H 10.114795 5.563430 6.090539 0.000000 35 H 9.972425 8.010163 6.995548 4.185515 0.000000 36 H 8.621953 6.890942 4.865851 3.979678 5.081237 37 H 6.626616 9.742619 9.760789 4.969215 7.443556 38 H 4.587932 11.772326 11.255480 6.879301 8.489893 39 H 2.672046 14.060920 13.148045 9.054433 9.897294 40 H 2.673183 13.251705 11.202754 8.614193 7.985346 41 H 4.603184 10.767577 8.885466 6.259320 6.130544 42 H 11.044860 5.193441 2.568811 4.792210 6.214309 43 H 11.292397 4.797421 3.536024 4.764024 7.282516 36 37 38 39 40 36 H 0.000000 37 H 5.557388 0.000000 38 H 6.605515 2.255781 0.000000 39 H 8.318967 4.703366 2.462608 0.000000 40 H 6.540153 6.331073 4.957272 4.297940 0.000000 41 H 4.123309 4.781289 4.293428 4.957437 2.486197 42 H 2.492680 7.489859 8.827487 10.679918 8.921136 43 H 3.226471 6.963449 8.498044 10.548505 9.471086 41 42 43 41 H 0.000000 42 H 6.570941 0.000000 43 H 7.095708 1.782416 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): 0.3255888 0.0636695 0.0617265 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 2864.6331434032 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000108 0.000079 -0.000053 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3184. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 919 280. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1743. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2236 2145. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 5 cycles NFock= 5 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 0.000001579 -0.000000543 -0.000000142 2 9 -0.000000760 -0.000002280 0.000000336 3 9 -0.000002262 0.000001202 -0.000000006 4 8 0.000001335 0.000000185 -0.000000328 5 1 0.000000991 0.000000863 -0.000000046 6 7 -0.000000215 0.000002502 -0.000000754 7 7 0.000000438 0.000001885 -0.000000203 8 7 -0.000000258 0.000001836 -0.000000581 9 7 0.000000319 -0.000000189 -0.000000026 10 7 -0.000000311 -0.000002132 0.000000342 11 6 0.000000238 0.000001865 0.000000146 12 6 -0.000000979 0.000002663 -0.000000129 13 6 0.000000196 0.000001957 -0.000000230 14 6 -0.000000074 0.000002219 -0.000000034 15 6 -0.000000298 -0.000000425 -0.000000668 16 6 -0.000000628 -0.000000501 0.000000047 17 6 -0.000000722 -0.000001422 0.000000422 18 6 -0.000001819 -0.000001398 0.000000192 19 6 -0.000002177 0.000000158 0.000000036 20 6 -0.000001065 0.000000532 0.000000166 21 6 0.000000076 0.000000492 0.000000454 22 6 0.000000553 0.000000211 -0.000000079 23 6 0.000001636 -0.000000691 0.000000005 24 6 0.000000879 -0.000000820 0.000000217 25 6 0.000000586 -0.000000912 0.000000167 26 6 0.000001503 -0.000001509 -0.000000146 27 6 0.000001026 -0.000001630 0.000000421 28 6 0.000000142 -0.000001863 0.000000000 29 6 -0.000000546 -0.000000909 0.000000223 30 6 -0.000000422 -0.000001104 -0.000000050 31 6 -0.000000027 -0.000001665 0.000000685 32 1 0.000000752 0.000001783 -0.000000373 33 1 -0.000001458 0.000002967 -0.000000412 34 1 0.000000608 -0.000000825 -0.000000030 35 1 -0.000002287 -0.000001744 0.000000570 36 1 -0.000000624 0.000001150 -0.000000192 37 1 0.000002243 -0.000001375 0.000000154 38 1 0.000002162 -0.000001688 0.000000164 39 1 0.000001640 -0.000002154 0.000000294 40 1 -0.000001234 -0.000000953 0.000000229 41 1 -0.000000780 -0.000000425 0.000000088 42 1 -0.000000628 0.000002239 -0.000000390 43 1 0.000000670 0.000002449 -0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002967 RMS 0.000001123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000573 RMS 0.000000125 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 23 DE= 5.00D-11 DEPred=-1.55D-10 R=-3.23D-01 Trust test=-3.23D-01 RLast= 3.43D-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= 0 1 0 Eigenvalues --- 0.00205 0.00245 0.00658 0.01048 0.01094 Eigenvalues --- 0.01415 0.01490 0.01545 0.01741 0.01791 Eigenvalues --- 0.01807 0.01887 0.01910 0.02038 0.02082 Eigenvalues --- 0.02096 0.02146 0.02153 0.02180 0.02185 Eigenvalues --- 0.02206 0.02211 0.02217 0.02333 0.02387 Eigenvalues --- 0.02451 0.02502 0.02524 0.02560 0.02621 Eigenvalues --- 0.02964 0.03271 0.04449 0.05070 0.05427 Eigenvalues --- 0.05735 0.05933 0.06097 0.07113 0.07431 Eigenvalues --- 0.08299 0.08897 0.09243 0.10956 0.12691 Eigenvalues --- 0.13126 0.14503 0.15675 0.15900 0.15975 Eigenvalues --- 0.15997 0.16000 0.16006 0.16010 0.16116 Eigenvalues --- 0.16299 0.16843 0.17748 0.20429 0.20835 Eigenvalues --- 0.21985 0.22237 0.22777 0.22930 0.23470 Eigenvalues --- 0.23726 0.23961 0.24381 0.24560 0.24804 Eigenvalues --- 0.24997 0.25217 0.25944 0.26174 0.28254 Eigenvalues --- 0.29495 0.29869 0.30729 0.31466 0.32835 Eigenvalues --- 0.33299 0.33506 0.34262 0.34426 0.34903 Eigenvalues --- 0.35004 0.35118 0.35215 0.35297 0.35384 Eigenvalues --- 0.35424 0.35456 0.35570 0.35650 0.35890 Eigenvalues --- 0.35965 0.36069 0.37443 0.40125 0.42027 Eigenvalues --- 0.42479 0.43669 0.45735 0.46020 0.46225 Eigenvalues --- 0.46868 0.47707 0.48218 0.48979 0.49464 Eigenvalues --- 0.50586 0.50861 0.51801 0.52286 0.53967 Eigenvalues --- 0.54960 0.55529 0.56941 0.58669 0.61105 Eigenvalues --- 0.64412 0.67244 1.29715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.67894964D-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= 2.04742011D-03 Quartic linear search produced a step of -0.77896. Iteration 1 RMS(Cart)= 0.00004863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 0.00000 -0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 0.00000 -0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 -0.00000 -0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 -0.00000 0.00000 2.49502 R9 2.55234 -0.00000 -0.00000 0.00000 -0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 0.00000 -0.00000 0.00000 2.74779 R13 2.45647 -0.00000 -0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 -0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 -0.00000 0.00000 -0.00000 0.00000 2.18766 R16 2.04129 0.00000 -0.00000 0.00000 -0.00000 2.04129 R17 2.04143 0.00000 0.00000 0.00000 0.00000 2.04144 R18 2.86562 -0.00000 -0.00000 0.00000 -0.00000 2.86562 R19 2.05492 -0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 0.00000 0.00000 -0.00000 0.00000 2.06688 R21 2.93628 -0.00000 -0.00001 -0.00000 -0.00001 2.93627 R22 2.78295 -0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 -0.00000 0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 -0.00000 -0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 -0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 0.00000 -0.00000 0.00000 -0.00000 2.53568 R30 2.05637 0.00000 -0.00000 0.00000 -0.00000 2.05637 R31 2.51083 0.00000 -0.00000 0.00000 -0.00000 2.51083 R32 2.79206 -0.00000 -0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 0.00000 -0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 -0.00000 -0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 0.00000 -0.00000 0.00000 -0.00000 2.04093 R36 2.78739 -0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 -0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 0.00000 -0.00000 0.00000 -0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 0.00000 0.00000 -0.00000 0.00000 2.71821 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 0.00000 -0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 0.00000 -0.00000 0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 -0.00000 -0.00000 -0.00000 1.55227 A2 1.87132 0.00000 -0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 -0.00000 -0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 -0.00000 0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 -0.00000 0.00000 1.91066 A6 2.09573 -0.00000 0.00000 0.00000 0.00000 2.09574 A7 2.27677 -0.00000 -0.00000 0.00000 -0.00000 2.27676 A8 1.95007 -0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 0.00000 0.00000 -0.00000 0.00000 2.00048 A10 2.15810 -0.00000 -0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 -0.00000 -0.00000 0.00000 0.00000 2.12460 A12 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 0.00000 -0.00000 0.00000 0.00000 2.21575 A14 2.14170 0.00000 -0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 -0.00000 -0.00000 0.00000 0.00000 1.92687 A16 1.88682 0.00000 -0.00000 -0.00000 -0.00000 1.88682 A17 1.90259 -0.00000 0.00000 0.00000 0.00000 1.90259 A18 1.95965 0.00000 -0.00000 -0.00000 -0.00000 1.95964 A19 1.87438 0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 -0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 0.00000 0.00000 0.00000 0.00000 2.01183 A23 1.99996 0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 -0.00000 -0.00000 -0.00000 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D112 0.00091 -0.00000 -0.00000 0.00000 -0.00000 0.00091 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 0.000049 0.000004 NO Predicted change in Energy=-1.501153D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.583063 5.331132 7.264203 2 9 0 -1.126035 7.964817 3.820368 3 9 0 3.877020 9.621364 3.831999 4 8 0 3.100128 5.639918 4.899425 5 1 0 3.275097 5.388978 3.970569 6 7 0 5.296548 7.400606 0.961256 7 7 0 4.415953 5.999823 2.488713 8 7 0 4.967704 7.072105 3.096994 9 7 0 2.037269 7.549110 8.475038 10 7 0 -0.334796 9.377394 15.478847 11 6 0 4.635326 6.244874 1.209118 12 6 0 5.483630 7.895740 2.170823 13 6 0 4.926145 7.189556 4.545714 14 6 0 3.519114 6.945283 5.055732 15 6 0 2.407032 8.020714 4.910711 16 6 0 1.047496 7.532728 4.565334 17 6 0 0.103281 8.392232 4.139360 18 6 0 0.339697 9.824113 4.264493 19 6 0 1.628792 10.191295 4.202032 20 6 0 2.656080 9.361220 4.347050 21 6 0 3.043544 7.598246 6.287090 22 6 0 2.260722 6.935943 7.350827 23 6 0 0.956938 5.544646 8.846238 24 6 0 1.298831 6.773308 9.341077 25 6 0 0.947379 7.316158 10.666780 26 6 0 0.338381 6.517287 11.643067 27 6 0 0.004918 7.043090 12.880976 28 6 0 0.283776 8.385960 13.160646 29 6 0 0.897193 9.192487 12.196502 30 6 0 1.225279 8.656869 10.960050 31 6 0 -0.058874 8.935633 14.444972 32 1 0 4.306188 5.565948 0.436095 33 1 0 5.967442 8.828060 2.423233 34 1 0 0.817169 6.480011 4.671986 35 1 0 -0.478152 10.459374 4.598728 36 1 0 3.666316 8.391694 6.688351 37 1 0 0.375827 4.764016 9.314597 38 1 0 0.129380 5.472005 11.442148 39 1 0 -0.465435 6.422008 13.634890 40 1 0 1.111446 10.231444 12.420834 41 1 0 1.700425 9.271159 10.204502 42 1 0 5.297137 8.175449 4.815629 43 1 0 5.570624 6.422205 4.984002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112290 0.000000 3 F 5.953852 5.270184 0.000000 4 O 2.826484 4.942668 4.194624 0.000000 5 H 3.703289 5.101712 4.277219 0.977936 0.000000 6 N 7.602621 7.052831 3.897178 4.840812 4.145947 7 N 5.592649 6.028942 3.900055 2.769920 1.967379 8 N 5.643794 6.201117 2.868545 2.964415 2.541843 9 N 2.567460 5.643160 5.407099 4.190428 5.146710 10 N 9.355789 11.770368 12.387411 11.734206 12.703513 11 C 6.842170 6.555159 4.342260 4.042421 3.195057 12 C 6.908991 6.812741 2.884178 4.267912 3.794806 13 C 4.692560 6.144595 2.742945 2.420914 2.509748 14 C 3.351287 4.913551 2.964292 1.379839 1.912905 15 C 3.667656 3.697909 2.426224 2.479657 2.926336 16 C 3.523883 2.337929 3.592545 2.812053 3.148272 17 C 4.617871 1.340022 3.980746 4.139326 4.371321 18 C 5.543564 2.408859 3.569427 5.052781 5.326667 19 C 5.744578 3.562576 2.348674 4.833862 5.081943 20 C 5.089476 4.065923 1.350424 3.788190 4.037775 21 C 2.868373 4.858444 3.288640 2.400805 3.209478 22 C 1.744174 4.999284 4.712330 2.897180 3.853336 23 C 1.714775 5.954441 7.091480 4.492179 5.400948 24 C 2.544418 6.146372 6.716280 4.925192 5.887644 25 C 3.990232 7.182838 7.785307 6.380164 7.346532 26 C 4.704323 8.089158 9.119761 7.339873 8.292443 27 C 6.080253 9.177322 10.174706 8.674928 9.634599 28 C 6.766695 9.455460 10.072799 9.149883 10.118667 29 C 6.301433 8.704036 8.889781 8.409578 9.369476 30 C 4.984759 7.548687 7.666230 7.024829 7.983339 31 C 8.200721 10.722105 11.340048 10.581045 11.550206 32 H 7.354836 6.834978 5.306859 4.623999 3.686051 33 H 7.408528 7.281112 2.642692 4.951491 4.633601 34 H 2.937023 2.589584 4.465015 2.443233 2.779163 35 H 6.136142 2.692288 4.500851 6.010130 6.339588 36 H 3.746811 5.601265 3.116926 3.330630 4.068869 37 H 2.446048 6.533549 8.118562 5.261441 6.111872 38 H 4.425863 8.116755 9.443323 7.187542 8.107214 39 H 6.780266 9.956982 11.188810 9.467485 10.414309 40 H 7.129259 9.171256 9.043709 9.033746 9.976866 41 H 4.917616 7.102997 6.743070 6.579431 7.510848 42 H 5.280152 6.503233 2.252760 3.356007 3.545023 43 H 4.721271 6.969859 3.798687 2.592773 2.713678 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191573 6.625293 6.143154 0.000000 10 N 15.696502 14.238018 13.665326 7.617260 0.000000 11 C 1.354388 1.321188 2.087788 7.825888 15.431784 12 C 1.320307 2.198975 1.342515 7.193099 14.599756 13 C 3.609721 2.430435 1.454068 4.890242 12.328728 14 C 4.486795 2.878854 2.439498 3.775198 11.375813 15 C 4.932752 3.739765 3.278181 3.614355 11.001986 16 C 5.573265 4.243660 4.211439 4.033076 11.154295 17 C 6.168768 5.200711 5.147025 4.821749 11.390628 18 C 6.430796 5.864678 5.509541 5.077999 11.243497 19 C 5.634094 5.317158 4.700935 5.040494 11.475394 20 C 4.720136 4.224874 3.485153 4.550489 11.526600 21 C 5.786156 4.343516 3.762436 2.408759 9.953238 22 C 7.089342 5.400138 5.043945 1.299906 8.874802 23 C 9.189654 7.251902 7.174481 2.307115 7.768529 24 C 9.305732 7.567669 7.248343 1.377383 6.864563 25 C 10.635771 8.980230 8.574628 2.458834 5.389680 26 C 11.809521 10.034768 9.735185 3.739959 4.831830 27 C 13.046413 11.337758 10.970706 4.878401 3.509033 28 C 13.225882 11.690111 11.177768 5.072473 2.596079 29 C 12.198193 10.808142 10.191473 4.224897 3.510809 30 C 10.868731 9.434185 8.851264 2.839321 4.834513 31 C 14.589293 13.099435 12.550532 6.477375 1.157662 32 H 2.150017 2.100842 3.128337 8.585192 16.197229 33 H 2.150605 3.226505 2.129979 7.328459 14.507551 34 H 5.889130 4.236568 4.478628 4.134588 11.247670 35 H 7.478933 6.949247 6.586816 5.461022 10.934725 36 H 6.036517 4.890803 4.041382 2.560467 9.708415 37 H 10.047060 8.027610 8.066672 3.349925 7.732155 38 H 11.843489 9.940689 9.778103 4.093672 5.635820 39 H 13.956329 12.175527 11.873874 5.844482 3.485907 40 H 12.524004 11.290413 10.572897 4.860183 3.488905 41 H 10.093001 8.809604 8.125738 2.463729 5.654390 42 H 3.931485 3.305204 2.068720 4.940679 12.118892 43 H 4.149081 2.781751 2.084870 5.093313 12.399552 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479924 2.539605 0.000000 14 C 4.066072 3.617373 1.516418 0.000000 15 C 4.671262 4.121657 2.677682 1.553805 0.000000 16 C 5.078905 5.054180 3.893850 2.587368 1.485178 17 C 5.808347 5.750634 4.987141 3.821166 2.457697 18 C 6.371710 5.878955 5.296742 4.361469 2.818460 19 C 5.794050 4.924952 4.472258 3.852106 2.412324 20 C 4.845167 3.857283 3.147823 2.661543 1.475363 21 C 5.491009 4.794390 2.596845 1.472675 1.574180 22 C 6.620944 6.175822 3.877816 2.617460 2.674378 23 C 8.505672 8.401175 6.079049 4.784816 4.870529 24 C 8.805691 8.377645 6.027120 4.829432 4.734160 25 C 10.207643 9.648563 7.301648 6.183465 5.979910 26 C 11.287393 10.867250 8.477733 7.327567 7.201682 27 C 12.582133 12.060293 9.680729 8.578670 8.381588 28 C 12.898033 12.167786 9.859007 8.844920 8.526608 29 C 11.974333 11.100954 8.875739 7.931897 7.532291 30 C 10.607865 9.796090 7.549379 6.561416 6.196429 31 C 14.299075 13.507608 11.220273 10.243111 9.890395 32 H 1.080202 3.134259 4.461997 4.884986 5.445627 33 H 3.149835 1.080281 2.876443 4.058228 4.417678 34 H 5.159948 5.480507 4.171700 2.768437 2.226750 35 H 7.443059 6.928909 6.316720 5.341893 3.790605 36 H 5.964043 4.894554 2.761014 2.186142 2.209847 37 H 9.275508 9.323671 7.023595 5.725042 5.841754 38 H 11.207844 10.977247 8.574365 7.378832 7.371790 39 H 13.433129 12.999542 10.595819 9.473775 9.322995 40 H 12.410199 11.385703 9.264045 8.416677 7.935227 41 H 9.934232 8.985789 6.838144 5.935247 5.485173 42 H 4.143915 2.666086 1.087416 2.175390 2.895805 43 H 3.893068 3.176925 1.093744 2.118360 3.545267 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745519 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328674 0.000000 21 C 2.636843 3.726701 4.044275 3.615646 2.649898 22 C 3.096294 4.133866 4.642985 4.572917 3.880844 23 C 4.720891 5.567062 6.299778 6.603892 6.139708 24 C 4.842273 5.577465 5.999921 6.180720 5.786166 25 C 6.106110 6.669157 6.902782 7.108004 6.858639 26 C 7.185282 7.737979 8.085694 8.398364 8.166490 27 C 8.395035 8.845660 9.060349 9.374019 9.232024 28 C 8.671255 9.023094 9.011823 9.237158 9.179240 29 C 7.811025 8.135615 7.976623 8.089772 8.045871 30 C 6.495205 6.917421 6.853991 6.941765 6.802578 31 C 10.039893 10.321203 10.226945 10.456708 10.465187 32 H 5.615862 6.274271 6.965748 6.537933 5.694077 33 H 5.520176 6.125636 6.004487 4.883279 3.866581 34 H 1.082884 2.109482 3.402506 3.827952 3.433444 35 H 3.300602 2.195941 1.088185 2.160659 3.330570 36 H 3.478971 4.380932 4.358130 3.683999 2.728048 37 H 5.538267 6.326240 7.149086 7.560662 7.142154 38 H 7.237409 7.865057 8.396654 8.771501 8.476475 39 H 9.261723 9.714439 10.001345 10.371699 10.229702 40 H 8.306386 8.542945 8.202891 8.235167 8.266146 41 H 5.937059 6.333192 6.118908 6.073008 5.935581 42 H 4.305250 5.242182 5.253384 4.230471 2.932712 43 H 4.676240 5.872500 6.281183 5.509588 4.187849 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888500 2.423182 0.000000 24 C 3.612670 2.216479 1.367979 0.000000 25 C 4.863658 3.586779 2.540221 1.475024 0.000000 26 C 6.096956 4.721652 3.025046 2.507423 1.400789 27 C 7.281537 5.973498 4.408037 3.778608 2.421871 28 C 7.448664 6.305939 5.209639 4.268500 2.793602 29 C 6.486106 5.516500 4.953240 3.763933 2.421400 30 C 5.124776 4.130402 3.771755 2.484811 1.400264 31 C 8.829759 7.726978 6.623933 5.706905 4.232018 32 H 6.321285 7.339913 9.052537 9.476318 10.909251 33 H 4.999101 6.449889 8.782992 8.595028 9.769491 34 H 2.969133 3.076996 4.280049 4.703023 6.054226 35 H 4.841380 5.243095 6.652471 6.263755 6.980917 36 H 1.085548 2.129268 4.483624 3.906547 4.937337 37 H 4.931062 3.482311 1.080016 2.211310 2.944232 38 H 6.291890 4.839901 2.725597 2.734137 2.161300 39 H 8.227189 6.869171 5.071894 4.655414 3.406644 40 H 6.949069 6.155172 5.896413 4.634514 3.406247 41 H 4.466399 3.729695 4.035412 2.673207 2.145416 42 H 2.752643 4.145289 6.481069 6.199365 7.341304 43 H 3.076889 4.101370 6.080548 6.111921 7.380211 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399742 0.000000 29 C 2.788414 2.425812 1.398693 0.000000 30 C 2.414727 2.789895 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926641 13.249827 13.639885 12.770285 11.392955 33 H 11.046780 12.169724 12.156955 11.016216 9.767019 34 H 6.987603 8.268272 8.716335 7.998891 6.666709 35 H 8.113537 8.972178 8.842286 7.824496 6.827673 36 H 6.256019 7.319369 7.302891 6.216835 4.927108 37 H 2.914985 4.248625 5.283848 5.309289 4.310845 38 H 1.084742 2.134016 3.386475 3.873058 3.402465 39 H 2.150013 1.084141 2.154839 3.406063 3.874001 40 H 3.872662 3.406132 2.153641 1.084279 2.150846 41 H 3.392410 3.873312 3.395477 2.149287 1.083499 42 H 8.599574 9.712859 9.737424 8.652812 7.386860 43 H 8.469271 9.681155 9.933006 9.029705 7.719384 31 32 33 34 35 31 C 0.000000 32 H 15.055138 0.000000 33 H 13.448059 4.165316 0.000000 34 H 10.114781 5.563410 6.090610 0.000000 35 H 9.972267 8.010184 6.995688 4.185517 0.000000 36 H 8.621954 6.890934 4.865884 3.979685 5.081184 37 H 6.626621 9.742619 9.760815 4.969231 7.443507 38 H 4.587931 11.772330 11.255528 6.879260 8.489720 39 H 2.672046 14.060918 13.148089 9.054396 9.897106 40 H 2.673184 13.251687 11.202777 8.614203 7.985244 41 H 4.603184 10.767560 8.885489 6.259343 6.130477 42 H 11.044863 5.193437 2.568807 4.792207 6.214284 43 H 11.292410 4.797440 3.535979 4.764034 7.282504 36 37 38 39 40 36 H 0.000000 37 H 5.557385 0.000000 38 H 6.605535 2.255761 0.000000 39 H 8.318981 4.703360 2.462607 0.000000 40 H 6.540138 6.331083 4.957272 4.297939 0.000000 41 H 4.123288 4.781300 4.293428 4.957436 2.486197 42 H 2.492675 7.489852 8.827518 10.679942 8.921114 43 H 3.226466 6.963444 8.498097 10.548548 9.471063 41 42 43 41 H 0.000000 42 H 6.570910 0.000000 43 H 7.095674 1.782417 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): 0.3255897 0.0636696 0.0617266 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 2864.6340659569 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-92193.chk" B after Tr= -0.000034 0.000021 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. B after Tr= 0.000074 -0.000058 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2721 1666. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1292. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1771 1310. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001652 -0.000000316 -0.000000105 2 9 -0.000000788 -0.000002298 0.000000349 3 9 -0.000001894 0.000001312 0.000000085 4 8 0.000000877 0.000000750 -0.000000030 5 1 0.000001351 0.000000849 -0.000000336 6 7 -0.000000661 0.000002380 -0.000000416 7 7 0.000000941 0.000001711 -0.000000256 8 7 0.000000007 0.000001824 -0.000000522 9 7 0.000000508 -0.000000306 0.000000133 10 7 -0.000000225 -0.000002126 0.000000313 11 6 0.000000260 0.000001948 -0.000000348 12 6 -0.000001054 0.000002837 -0.000000184 13 6 -0.000000184 0.000002183 -0.000000336 14 6 0.000000573 0.000001500 -0.000000181 15 6 -0.000000794 -0.000000016 0.000000074 16 6 -0.000000262 -0.000000699 0.000000192 17 6 -0.000000639 -0.000001229 0.000000245 18 6 -0.000001938 -0.000001246 0.000000267 19 6 -0.000002251 -0.000000516 0.000000107 20 6 -0.000001237 0.000000628 -0.000000102 21 6 -0.000000194 0.000000625 -0.000000118 22 6 0.000000573 0.000000005 -0.000000076 23 6 0.000001401 -0.000000772 0.000000094 24 6 0.000000938 -0.000000777 0.000000084 25 6 0.000000569 -0.000000965 0.000000162 26 6 0.000001514 -0.000001514 0.000000207 27 6 0.000001063 -0.000001882 0.000000157 28 6 0.000000213 -0.000001619 0.000000119 29 6 -0.000000474 -0.000001043 0.000000109 30 6 -0.000000509 -0.000000818 0.000000008 31 6 -0.000000174 -0.000001746 0.000000597 32 1 0.000000705 0.000001773 -0.000000352 33 1 -0.000001392 0.000002909 -0.000000436 34 1 0.000000514 -0.000000833 0.000000172 35 1 -0.000002291 -0.000001700 0.000000392 36 1 -0.000000661 0.000001156 -0.000000223 37 1 0.000002239 -0.000001376 0.000000089 38 1 0.000002110 -0.000001654 0.000000174 39 1 0.000001607 -0.000002150 0.000000307 40 1 -0.000001225 -0.000000918 0.000000237 41 1 -0.000000798 -0.000000444 0.000000141 42 1 -0.000000454 0.000002217 -0.000000341 43 1 0.000000484 0.000002354 -0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002909 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 0.000000367 RMS 0.000000088 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 24 DE= -1.31D-10 DEPred=-1.50D-10 R= 8.75D-01 Trust test= 8.75D-01 RLast= 2.86D-04 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 0 1 0 Eigenvalues --- 0.00211 0.00264 0.00738 0.01039 0.01088 Eigenvalues --- 0.01387 0.01482 0.01535 0.01720 0.01790 Eigenvalues --- 0.01793 0.01891 0.01897 0.02026 0.02084 Eigenvalues --- 0.02097 0.02146 0.02152 0.02178 0.02184 Eigenvalues --- 0.02205 0.02208 0.02216 0.02331 0.02374 Eigenvalues --- 0.02458 0.02495 0.02520 0.02559 0.02615 Eigenvalues --- 0.02969 0.03294 0.04469 0.05136 0.05400 Eigenvalues --- 0.05729 0.05934 0.06130 0.07079 0.07463 Eigenvalues --- 0.08294 0.08870 0.09215 0.10857 0.12602 Eigenvalues --- 0.13136 0.14191 0.15642 0.15896 0.15963 Eigenvalues --- 0.15995 0.16000 0.16006 0.16008 0.16113 Eigenvalues --- 0.16269 0.16868 0.17754 0.20432 0.20834 Eigenvalues --- 0.21981 0.22236 0.22744 0.22927 0.23443 Eigenvalues --- 0.23729 0.23949 0.24370 0.24551 0.24746 Eigenvalues --- 0.24998 0.25207 0.25935 0.26145 0.28288 Eigenvalues --- 0.29501 0.29869 0.30717 0.31399 0.32800 Eigenvalues --- 0.33287 0.33505 0.34253 0.34427 0.34928 Eigenvalues --- 0.35000 0.35116 0.35222 0.35296 0.35380 Eigenvalues --- 0.35425 0.35455 0.35571 0.35656 0.35897 Eigenvalues --- 0.35964 0.36064 0.37246 0.39855 0.41989 Eigenvalues --- 0.42480 0.43647 0.45730 0.45948 0.46118 Eigenvalues --- 0.46812 0.47709 0.48250 0.48881 0.49300 Eigenvalues --- 0.50586 0.50878 0.51701 0.52351 0.53782 Eigenvalues --- 0.55006 0.55570 0.56939 0.58684 0.61019 Eigenvalues --- 0.64416 0.66852 1.29675 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.40753446D-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= 2.10796705D-03 Quartic linear search produced a step of -0.16127. Iteration 1 RMS(Cart)= 0.00003273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 -0.00000 0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60752 0.00000 -0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 -0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 -0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 0.00000 2.55234 R10 2.49668 -0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 -0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 0.00000 -0.00000 -0.00000 -0.00000 2.60288 R15 2.18766 -0.00000 -0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04144 0.00000 -0.00000 0.00000 -0.00000 2.04144 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 -0.00000 -0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 -0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 -0.00000 -0.00000 2.93626 R22 2.78295 -0.00000 -0.00000 0.00000 0.00000 2.78295 R23 2.80658 -0.00000 -0.00000 0.00000 0.00000 2.80658 R24 2.78803 0.00000 -0.00000 0.00000 -0.00000 2.78803 R25 2.97477 0.00000 -0.00000 0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 -0.00000 -0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 -0.00000 -0.00000 0.00000 0.00000 2.75267 R29 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 0.00000 0.00000 -0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 -0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 -0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 -0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 -0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 -0.00000 -0.00000 0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 -0.00000 0.00000 0.00000 2.71821 R45 2.62076 0.00000 -0.00000 0.00000 0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55227 0.00000 0.00000 -0.00000 -0.00000 1.55227 A2 1.87132 -0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 -0.00000 0.00000 0.00000 1.91066 A6 2.09574 0.00000 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-3.13943 D112 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-7.298760D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.583016 5.331157 7.264184 2 9 0 -1.126036 7.964832 3.820323 3 9 0 3.877019 9.621368 3.831988 4 8 0 3.100115 5.639928 4.899429 5 1 0 3.275104 5.388977 3.970580 6 7 0 5.296567 7.400578 0.961271 7 7 0 4.415991 5.999794 2.488739 8 7 0 4.967713 7.072096 3.097011 9 7 0 2.037249 7.549122 8.475033 10 7 0 -0.334737 9.377357 15.478883 11 6 0 4.635368 6.244835 1.209142 12 6 0 5.483628 7.895731 2.170834 13 6 0 4.926138 7.189562 4.545729 14 6 0 3.519101 6.945293 5.055733 15 6 0 2.407022 8.020724 4.910695 16 6 0 1.047488 7.532739 4.565307 17 6 0 0.103278 8.392246 4.139326 18 6 0 0.339696 9.824126 4.264460 19 6 0 1.628792 10.191306 4.202008 20 6 0 2.656077 9.361228 4.347034 21 6 0 3.043519 7.598262 6.287083 22 6 0 2.260691 6.935961 7.350817 23 6 0 0.956900 5.544666 8.846223 24 6 0 1.298808 6.773320 9.341070 25 6 0 0.947372 7.316161 10.666782 26 6 0 0.338407 6.517276 11.643078 27 6 0 0.004961 7.043069 12.880995 28 6 0 0.283801 8.385943 13.160665 29 6 0 0.897185 9.192484 12.196510 30 6 0 1.225255 8.656875 10.960050 31 6 0 -0.058831 8.935605 14.445001 32 1 0 4.306252 5.565893 0.436125 33 1 0 5.967418 8.828065 2.423237 34 1 0 0.817160 6.480023 4.671954 35 1 0 -0.478155 10.459389 4.598688 36 1 0 3.666287 8.391712 6.688347 37 1 0 0.375782 4.764039 9.314579 38 1 0 0.129424 5.471990 11.442160 39 1 0 -0.465365 6.421976 13.634918 40 1 0 1.111425 10.231443 12.420843 41 1 0 1.700377 9.271176 10.204495 42 1 0 5.297125 8.175458 4.815638 43 1 0 5.570613 6.422217 4.984032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112278 0.000000 3 F 5.953850 5.270181 0.000000 4 O 2.826481 4.942672 4.194624 0.000000 5 H 3.703287 5.101729 4.277224 0.977936 0.000000 6 N 7.602610 7.052829 3.897183 4.840804 4.145937 7 N 5.592647 6.028976 3.900078 2.769921 1.967378 8 N 5.643791 6.201124 2.868552 2.964412 2.541838 9 N 2.567460 5.643183 5.407109 4.190424 5.146709 10 N 9.355789 11.770446 12.387437 11.734199 12.703510 11 C 6.842163 6.555184 4.342278 4.042417 3.195051 12 C 6.908982 6.812727 2.884171 4.267905 3.794797 13 C 4.692561 6.144597 2.742946 2.420915 2.509745 14 C 3.351286 4.913553 2.964293 1.379839 1.912907 15 C 3.667651 3.697910 2.426224 2.479656 2.926342 16 C 3.523875 2.337929 3.592544 2.812054 3.148283 17 C 4.617859 1.340022 3.980744 4.139329 4.371336 18 C 5.543551 2.408859 3.569426 5.052783 5.326681 19 C 5.744568 3.562576 2.348674 4.833862 5.081955 20 C 5.089469 4.065923 1.350424 3.788190 4.037783 21 C 2.868373 4.858443 3.288643 2.400804 3.209480 22 C 1.744174 4.999288 4.712333 2.897177 3.853335 23 C 1.714775 5.954452 7.091484 4.492174 5.400945 24 C 2.544418 6.146399 6.716289 4.925186 5.887641 25 C 3.990232 7.182881 7.785321 6.380158 7.346529 26 C 4.704321 8.089222 9.119775 7.339862 8.292434 27 C 6.080252 9.177395 10.174723 8.674917 9.634591 28 C 6.766694 9.455525 10.072820 9.149876 10.118663 29 C 6.301432 8.704083 8.889803 8.409575 9.369477 30 C 4.984758 7.548721 7.666249 7.024827 7.983341 31 C 8.200721 10.722178 11.340072 10.581038 11.550202 32 H 7.354829 6.835017 5.306883 4.623995 3.686047 33 H 7.408517 7.281079 2.642664 4.951482 4.633590 34 H 2.937020 2.589584 4.465012 2.443234 2.779172 35 H 6.136128 2.692288 4.500850 6.010131 6.339602 36 H 3.746812 5.601263 3.116929 3.330629 4.068870 37 H 2.446049 6.533558 8.118566 5.261437 6.111868 38 H 4.425861 8.116824 9.443332 7.187526 8.107200 39 H 6.780265 9.957066 11.188827 9.467471 10.414299 40 H 7.129259 9.171297 9.043734 9.033746 9.976870 41 H 4.917616 7.103013 6.743089 6.579433 7.510854 42 H 5.280155 6.503231 2.252758 3.356008 3.545021 43 H 4.721275 6.969863 3.798688 2.592777 2.713675 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191571 6.625296 6.143151 0.000000 10 N 15.696506 14.238019 13.665320 7.617261 0.000000 11 C 1.354388 1.321188 2.087788 7.825890 15.431790 12 C 1.320307 2.198975 1.342515 7.193093 14.599752 13 C 3.609721 2.430434 1.454068 4.890234 12.328710 14 C 4.486791 2.878861 2.439498 3.775196 11.375810 15 C 4.932748 3.739784 3.278183 3.614367 11.002013 16 C 5.573258 4.243685 4.211442 4.033095 11.154340 17 C 6.168767 5.200745 5.147033 4.821770 11.390692 18 C 6.430802 5.864715 5.509551 5.078017 11.243565 19 C 5.634102 5.317193 4.700945 5.040508 11.475446 20 C 4.720140 4.224902 3.485161 4.550501 11.526634 21 C 5.786154 4.343524 3.762438 2.408759 9.953239 22 C 7.089337 5.400142 5.043944 1.299906 8.874802 23 C 9.189646 7.251900 7.174476 2.307115 7.768528 24 C 9.305727 7.567669 7.248338 1.377382 6.864563 25 C 10.635768 8.980230 8.574622 2.458834 5.389680 26 C 11.809512 10.034760 9.735171 3.739957 4.831830 27 C 13.046407 11.337751 10.970693 4.878400 3.509033 28 C 13.225882 11.690111 11.177762 5.072474 2.596079 29 C 12.198200 10.808149 10.191474 4.224899 3.510809 30 C 10.868737 9.434193 8.851266 2.839324 4.834513 31 C 14.589296 13.099436 12.550525 6.477376 1.157662 32 H 2.150017 2.100842 3.128337 8.585198 16.197241 33 H 2.150605 3.226505 2.129979 7.328449 14.507542 34 H 5.889116 4.236583 4.478626 4.134610 11.247716 35 H 7.478939 6.949283 6.586826 5.461041 10.934807 36 H 6.036518 4.890811 4.041385 2.560463 9.708410 37 H 10.047050 8.027607 8.066666 3.349925 7.732153 38 H 11.843473 9.940673 9.778082 4.093668 5.635820 39 H 13.956319 12.175516 11.873857 5.844480 3.485907 40 H 12.524016 11.290425 10.572903 4.860186 3.488905 41 H 10.093012 8.809619 8.125747 2.463735 5.654391 42 H 3.931486 3.305204 2.068720 4.940674 12.118879 43 H 4.149084 2.781741 2.084869 5.093297 12.399513 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479924 2.539605 0.000000 14 C 4.066073 3.617367 1.516418 0.000000 15 C 4.671274 4.121646 2.677681 1.553804 0.000000 16 C 5.078919 5.054166 3.893851 2.587370 1.485178 17 C 5.808372 5.750622 4.987143 3.821168 2.457697 18 C 6.371741 5.878947 5.296744 4.361469 2.818460 19 C 5.794081 4.924946 4.472259 3.852105 2.412324 20 C 4.845190 3.857275 3.147823 2.661543 1.475363 21 C 5.491014 4.794385 2.596845 1.472675 1.574181 22 C 6.620945 6.175816 3.877814 2.617459 2.674381 23 C 8.505667 8.401166 6.079045 4.784814 4.870533 24 C 8.805690 8.377637 6.027111 4.829429 4.734171 25 C 10.207644 9.648556 7.301636 6.183462 5.979926 26 C 11.287387 10.867237 8.477712 7.327559 7.201701 27 C 12.582130 12.060281 9.680708 8.578663 8.381610 28 C 12.898037 12.167780 9.858992 8.844917 8.526631 29 C 11.974343 11.100955 8.875731 7.931898 7.532312 30 C 10.607875 9.796091 7.549375 6.561418 6.196447 31 C 14.299080 13.507603 11.220256 10.243109 9.890420 32 H 1.080202 3.134259 4.461996 4.884990 5.445645 33 H 3.149835 1.080281 2.876444 4.058217 4.417655 34 H 5.159951 5.480489 4.171700 2.768438 2.226751 35 H 7.443091 6.928901 6.316721 5.341893 3.790605 36 H 5.964049 4.894553 2.761014 2.186143 2.209847 37 H 9.275502 9.323662 7.023591 5.725040 5.841756 38 H 11.207831 10.977227 8.574338 7.378820 7.371806 39 H 13.433121 12.999526 10.595794 9.473766 9.323017 40 H 12.410215 11.385710 9.264043 8.416681 7.935248 41 H 9.934247 8.985796 6.838149 5.935253 5.485188 42 H 4.143916 2.666087 1.087416 2.175390 2.895803 43 H 3.893063 3.176931 1.093744 2.118361 3.545266 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417009 1.456651 0.000000 19 C 2.745519 2.359606 1.341823 0.000000 20 C 2.445112 2.738403 2.363623 1.328674 0.000000 21 C 2.636844 3.726699 4.044272 3.615642 2.649896 22 C 3.096299 4.133868 4.642986 4.572916 3.880845 23 C 4.720899 5.567069 6.299783 6.603895 6.139711 24 C 4.842292 5.577486 5.999940 6.180734 5.786177 25 C 6.106138 6.669192 6.902817 7.108030 6.858657 26 C 7.185319 7.738029 8.085744 8.398399 8.166512 27 C 8.395076 8.845718 9.060408 9.374062 9.232051 28 C 8.671295 9.023147 9.011878 9.237200 9.179268 29 C 7.811057 8.135655 7.976665 8.089806 8.045897 30 C 6.495231 6.917452 6.854022 6.941790 6.802598 31 C 10.039936 10.321262 10.227008 10.456756 10.465219 32 H 5.615885 6.274309 6.965793 6.537975 5.694107 33 H 5.520149 6.125605 6.004457 4.883250 3.866554 34 H 1.082884 2.109482 3.402506 3.827952 3.433444 35 H 3.300603 2.195942 1.088185 2.160659 3.330570 36 H 3.478971 4.380929 4.358124 3.683993 2.728045 37 H 5.538274 6.326246 7.149090 7.560664 7.142156 38 H 7.237447 7.865110 8.396707 8.771536 8.476495 39 H 9.261769 9.714504 10.001411 10.371746 10.229730 40 H 8.306415 8.542981 8.202930 8.235200 8.266173 41 H 5.937075 6.333207 6.118923 6.073023 5.935597 42 H 4.305248 5.242179 5.253380 4.230467 2.932707 43 H 4.676243 5.872503 6.281184 5.509587 4.187849 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888500 2.423182 0.000000 24 C 3.612669 2.216479 1.367979 0.000000 25 C 4.863658 3.586779 2.540220 1.475023 0.000000 26 C 6.096953 4.721650 3.025046 2.507423 1.400789 27 C 7.281535 5.973497 4.408036 3.778607 2.421871 28 C 7.448665 6.305939 5.209637 4.268500 2.793602 29 C 6.486110 5.516501 4.953238 3.763933 2.421400 30 C 5.124780 4.130404 3.771754 2.484811 1.400264 31 C 8.829761 7.726979 6.623933 5.706905 4.232019 32 H 6.321292 7.339916 9.052533 9.476320 10.909255 33 H 4.999091 6.449878 8.782981 8.595017 9.769481 34 H 2.969137 3.077006 4.280063 4.703047 6.054258 35 H 4.841375 5.243094 6.652476 6.263776 6.980958 36 H 1.085548 2.129267 4.483623 3.906544 4.937333 37 H 4.931062 3.482311 1.080016 2.211310 2.944231 38 H 6.291884 4.839897 2.725598 2.734136 2.161300 39 H 8.227186 6.869169 5.071894 4.655414 3.406644 40 H 6.949074 6.155175 5.896411 4.634515 3.406247 41 H 4.466406 3.729699 4.035410 2.673208 2.145416 42 H 2.752644 4.145289 6.481068 6.199360 7.341296 43 H 3.076887 4.101365 6.080540 6.111904 7.380186 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399742 0.000000 29 C 2.788414 2.425813 1.398693 0.000000 30 C 2.414728 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926639 13.249828 13.639894 12.770300 11.392968 33 H 11.046763 12.169709 12.156946 11.016213 9.767016 34 H 6.987643 8.268315 8.716376 7.998924 6.666736 35 H 8.113598 8.972249 8.842353 7.824546 6.827708 36 H 6.256009 7.319361 7.302886 6.216834 4.927109 37 H 2.914987 4.248625 5.283846 5.309286 4.310841 38 H 1.084742 2.134017 3.386475 3.873058 3.402465 39 H 2.150013 1.084141 2.154839 3.406064 3.874001 40 H 3.872662 3.406132 2.153641 1.084279 2.150846 41 H 3.392410 3.873312 3.395477 2.149287 1.083499 42 H 8.599557 9.712842 9.737412 8.652808 7.386859 43 H 8.469233 9.681114 9.932972 9.029682 7.719368 31 32 33 34 35 31 C 0.000000 32 H 15.055149 0.000000 33 H 13.448050 4.165316 0.000000 34 H 10.114824 5.563421 6.090583 0.000000 35 H 9.972343 8.010230 6.995657 4.185519 0.000000 36 H 8.621949 6.890942 4.865878 3.979688 5.081177 37 H 6.626619 9.742613 9.760804 4.969243 7.443511 38 H 4.587932 11.772320 11.255505 6.879302 8.489783 39 H 2.672046 14.060915 13.148070 9.054444 9.897187 40 H 2.673184 13.251707 11.202779 8.614233 7.985288 41 H 4.603185 10.767579 8.885492 6.259362 6.130491 42 H 11.044850 5.193438 2.568808 4.792206 6.214279 43 H 11.292373 4.797432 3.535991 4.764038 7.282503 36 37 38 39 40 36 H 0.000000 37 H 5.557385 0.000000 38 H 6.605522 2.255768 0.000000 39 H 8.318970 4.703362 2.462607 0.000000 40 H 6.540141 6.331079 4.957272 4.297940 0.000000 41 H 4.123294 4.781295 4.293428 4.957437 2.486197 42 H 2.492676 7.489851 8.827495 10.679920 8.921115 43 H 3.226463 6.963438 8.498052 10.548501 9.471047 41 42 43 41 H 0.000000 42 H 6.570918 0.000000 43 H 7.095670 1.782417 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): 0.3255881 0.0636695 0.0617265 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 2864.6330112534 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000063 0.000039 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2659. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1168 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2659. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3262 347. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001552 -0.000000294 -0.000000013 2 9 -0.000000680 -0.000002260 0.000000396 3 9 -0.000001805 0.000001379 0.000000076 4 8 0.000000946 0.000000748 -0.000000064 5 1 0.000001365 0.000000913 -0.000000273 6 7 -0.000000580 0.000002321 -0.000000285 7 7 0.000000779 0.000001773 -0.000000318 8 7 0.000000102 0.000001837 -0.000000515 9 7 0.000000558 -0.000000295 0.000000139 10 7 -0.000000278 -0.000002082 0.000000286 11 6 0.000000305 0.000001963 -0.000000471 12 6 -0.000001027 0.000002850 -0.000000278 13 6 -0.000000112 0.000002161 -0.000000340 14 6 0.000000458 0.000001327 -0.000000292 15 6 -0.000000815 0.000000151 0.000000278 16 6 -0.000000157 -0.000000731 0.000000009 17 6 -0.000000807 -0.000001241 0.000000154 18 6 -0.000001933 -0.000001203 0.000000444 19 6 -0.000002225 -0.000000557 0.000000114 20 6 -0.000001394 0.000000606 -0.000000247 21 6 -0.000000237 0.000000644 -0.000000162 22 6 0.000000715 -0.000000033 -0.000000074 23 6 0.000001466 -0.000000866 0.000000112 24 6 0.000000884 -0.000000818 0.000000054 25 6 0.000000586 -0.000000974 0.000000158 26 6 0.000001488 -0.000001547 0.000000315 27 6 0.000001073 -0.000001742 0.000000201 28 6 0.000000179 -0.000001561 0.000000192 29 6 -0.000000511 -0.000001131 0.000000228 30 6 -0.000000506 -0.000000732 0.000000077 31 6 -0.000000056 -0.000001910 0.000000374 32 1 0.000000670 0.000001768 -0.000000344 33 1 -0.000001388 0.000002858 -0.000000428 34 1 0.000000478 -0.000000904 0.000000249 35 1 -0.000002286 -0.000001738 0.000000418 36 1 -0.000000638 0.000001127 -0.000000197 37 1 0.000002184 -0.000001334 0.000000074 38 1 0.000002090 -0.000001647 0.000000152 39 1 0.000001618 -0.000002126 0.000000263 40 1 -0.000001250 -0.000000937 0.000000211 41 1 -0.000000802 -0.000000431 0.000000119 42 1 -0.000000434 0.000002277 -0.000000340 43 1 0.000000422 0.000002391 -0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002858 RMS 0.000001107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000380 RMS 0.000000074 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 25 DE= 2.44D-10 DEPred=-7.30D-11 R=-3.35D+00 Trust test=-3.35D+00 RLast= 1.05D-04 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 0 1 0 Eigenvalues --- 0.00217 0.00254 0.00620 0.01039 0.01092 Eigenvalues --- 0.01416 0.01482 0.01538 0.01740 0.01790 Eigenvalues --- 0.01797 0.01892 0.01903 0.02039 0.02084 Eigenvalues --- 0.02097 0.02146 0.02152 0.02180 0.02184 Eigenvalues --- 0.02204 0.02207 0.02216 0.02331 0.02379 Eigenvalues --- 0.02460 0.02500 0.02520 0.02565 0.02620 Eigenvalues --- 0.02961 0.03292 0.04506 0.05195 0.05432 Eigenvalues --- 0.05725 0.05930 0.06111 0.07096 0.07469 Eigenvalues --- 0.08317 0.08872 0.09221 0.10985 0.12727 Eigenvalues --- 0.13129 0.14564 0.15620 0.15899 0.15960 Eigenvalues --- 0.15995 0.16000 0.16006 0.16008 0.16120 Eigenvalues --- 0.16301 0.17017 0.17752 0.20396 0.20825 Eigenvalues --- 0.21983 0.22242 0.22807 0.22959 0.23462 Eigenvalues --- 0.23739 0.24005 0.24380 0.24560 0.24754 Eigenvalues --- 0.24998 0.25229 0.25928 0.26162 0.28420 Eigenvalues --- 0.29516 0.29915 0.30730 0.31439 0.32817 Eigenvalues --- 0.33290 0.33470 0.34257 0.34431 0.34925 Eigenvalues --- 0.35003 0.35131 0.35217 0.35298 0.35383 Eigenvalues --- 0.35428 0.35456 0.35573 0.35661 0.35893 Eigenvalues --- 0.35956 0.36080 0.37165 0.39782 0.41969 Eigenvalues --- 0.42480 0.43605 0.45740 0.45913 0.46136 Eigenvalues --- 0.46774 0.47707 0.48266 0.48912 0.49243 Eigenvalues --- 0.50611 0.51105 0.51709 0.52354 0.53949 Eigenvalues --- 0.54982 0.55601 0.56954 0.58660 0.60955 Eigenvalues --- 0.64442 0.66780 1.29682 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.61959825D-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= 2.17002997D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 -0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 0.00000 0.00000 -0.00000 -0.00000 2.60288 R15 2.18766 -0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04144 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93626 -0.00000 0.00000 0.00001 0.00001 2.93627 R22 2.78295 0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 -0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 -0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 -0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 -0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 -0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 -0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55227 0.00000 0.00000 0.00000 0.00000 1.55227 A2 1.87132 -0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 -0.00001 -0.00001 2.09573 A7 2.27676 -0.00000 0.00000 0.00001 0.00001 2.27677 A8 1.95007 0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 -0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95964 0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87439 -0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 -0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01183 -0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 -0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A26 2.03696 0.00000 0.00000 -0.00001 -0.00001 2.03695 A27 2.14564 -0.00000 0.00000 -0.00000 -0.00000 2.14564 A28 1.94359 0.00000 0.00000 0.00000 0.00000 1.94359 A29 2.07749 -0.00000 0.00000 0.00001 0.00001 2.07750 A30 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A31 2.10126 -0.00000 0.00000 0.00000 0.00000 2.10126 A32 2.08428 0.00000 0.00000 0.00000 0.00000 2.08428 A33 2.09755 0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11204 -0.00000 0.00000 -0.00000 -0.00000 2.11203 A35 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A36 2.07906 -0.00000 0.00000 -0.00000 -0.00000 2.07906 A37 2.00525 -0.00000 0.00000 0.00001 0.00001 2.00526 A38 2.06947 0.00000 0.00000 -0.00000 -0.00000 2.06946 A39 2.18534 -0.00000 0.00000 -0.00000 -0.00000 2.18534 A40 2.17335 0.00000 0.00000 -0.00001 -0.00001 2.17334 A41 2.06390 0.00000 0.00000 -0.00000 -0.00000 2.06390 A42 2.13774 0.00000 0.00000 -0.00000 -0.00000 2.13774 A43 2.07011 -0.00000 0.00000 0.00001 0.00001 2.07011 A44 2.18258 0.00000 0.00000 0.00000 0.00000 2.18258 A45 2.03520 -0.00000 0.00000 -0.00000 -0.00000 2.03519 A46 2.13597 -0.00000 0.00000 0.00000 0.00000 2.13598 A47 1.93800 0.00000 0.00000 -0.00000 -0.00000 1.93799 A48 1.94494 -0.00000 0.00000 -0.00000 -0.00000 1.94494 A49 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A50 2.19265 0.00000 0.00000 0.00000 0.00000 2.19265 A51 2.09703 -0.00000 0.00000 -0.00000 -0.00000 2.09703 A52 1.93297 -0.00000 0.00000 -0.00000 -0.00000 1.93297 A53 2.10198 0.00000 0.00000 0.00000 0.00000 2.10198 A54 2.24822 0.00000 0.00000 -0.00000 -0.00000 2.24822 A55 1.99592 0.00000 0.00000 0.00000 0.00000 1.99592 A56 2.07780 -0.00000 0.00000 0.00000 0.00000 2.07780 A57 2.20944 -0.00000 0.00000 -0.00000 -0.00000 2.20944 A58 2.11777 -0.00000 0.00000 -0.00000 -0.00000 2.11777 A59 2.08670 -0.00000 0.00000 -0.00000 -0.00000 2.08670 A60 2.07871 0.00000 0.00000 0.00000 0.00000 2.07871 A61 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A62 2.09928 -0.00000 0.00000 -0.00000 -0.00000 2.09928 A63 2.07688 0.00000 0.00000 0.00000 0.00000 2.07689 A64 2.08816 -0.00000 0.00000 -0.00000 -0.00000 2.08816 A65 2.10397 0.00000 0.00000 0.00000 0.00000 2.10397 A66 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A67 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A68 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A69 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A70 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A71 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A72 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A73 2.10547 -0.00000 0.00000 -0.00000 -0.00000 2.10547 A74 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A75 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A76 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A77 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.01085 0.00000 0.00000 0.00000 0.00000 0.01086 D2 3.14040 0.00000 0.00000 0.00001 0.00001 3.14041 D3 -0.01220 0.00000 0.00000 -0.00000 -0.00000 -0.01220 D4 3.12471 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-0.00000 -2.56302 D41 2.45541 -0.00000 0.00000 -0.00001 -0.00001 2.45540 D42 -0.06253 -0.00000 0.00000 -0.00001 -0.00001 -0.06254 D43 0.07342 -0.00000 0.00000 0.00001 0.00001 0.07343 D44 2.66169 0.00000 0.00000 0.00001 0.00001 2.66170 D45 -2.38734 0.00000 0.00000 0.00001 0.00001 -2.38733 D46 0.20094 0.00000 0.00000 0.00001 0.00001 0.20094 D47 -2.88945 0.00000 0.00000 0.00003 0.00003 -2.88943 D48 0.26669 0.00000 0.00000 0.00003 0.00003 0.26671 D49 -0.30209 -0.00000 0.00000 0.00002 0.00002 -0.30207 D50 2.85405 0.00000 0.00000 0.00002 0.00002 2.85407 D51 2.27137 -0.00000 0.00000 0.00003 0.00003 2.27140 D52 -0.85568 0.00000 0.00000 0.00003 0.00003 -0.85565 D53 0.10091 -0.00000 0.00000 -0.00004 -0.00004 0.10087 D54 3.08465 -0.00000 0.00000 -0.00003 -0.00003 3.08462 D55 -2.44609 -0.00000 0.00000 -0.00003 -0.00003 -2.44613 D56 0.53764 -0.00000 0.00000 -0.00002 -0.00002 0.53762 D57 1.27402 -0.00000 0.00000 -0.00005 -0.00005 1.27398 D58 -2.02542 -0.00000 0.00000 -0.00003 -0.00003 -2.02546 D59 -0.19237 -0.00000 0.00000 -0.00001 -0.00001 -0.19238 D60 -2.54929 -0.00000 0.00000 -0.00001 -0.00001 -2.54931 D61 2.32753 -0.00000 0.00000 0.00000 0.00000 2.32753 D62 -0.02939 -0.00000 0.00000 0.00000 0.00000 -0.02939 D63 3.13785 0.00000 0.00000 -0.00000 -0.00000 3.13785 D64 -0.20507 -0.00000 0.00000 -0.00001 -0.00001 -0.20508 D65 -0.01840 -0.00000 0.00000 0.00000 0.00000 -0.01840 D66 2.92186 -0.00000 0.00000 -0.00001 -0.00001 2.92185 D67 -2.82269 -0.00000 0.00000 -0.00001 -0.00001 -2.82270 D68 0.53623 -0.00000 0.00000 -0.00001 -0.00001 0.53622 D69 0.51590 0.00000 0.00000 0.00000 0.00000 0.51590 D70 -2.40836 0.00000 0.00000 -0.00000 -0.00000 -2.40837 D71 -0.28212 -0.00000 0.00000 -0.00000 -0.00000 -0.28212 D72 2.62557 0.00000 0.00000 0.00000 0.00000 2.62558 D73 2.72191 0.00000 0.00000 0.00003 0.00003 2.72194 D74 -0.25478 0.00000 0.00000 0.00001 0.00001 -0.25477 D75 -0.14300 -0.00000 0.00000 -0.00004 -0.00004 -0.14304 D76 2.98589 -0.00000 0.00000 -0.00003 -0.00003 2.98586 D77 1.17350 -0.00000 0.00000 -0.00003 -0.00003 1.17347 D78 -1.98080 0.00000 0.00000 -0.00002 -0.00002 -1.98083 D79 -2.75547 -0.00000 0.00000 -0.00003 -0.00003 -2.75550 D80 0.37342 -0.00000 0.00000 -0.00003 -0.00003 0.37339 D81 0.01167 -0.00000 0.00000 0.00000 0.00000 0.01167 D82 -3.13820 -0.00000 0.00000 -0.00001 -0.00001 -3.13820 D83 -3.12475 0.00000 0.00000 0.00002 0.00002 -3.12473 D84 0.00858 0.00000 0.00000 0.00001 0.00001 0.00858 D85 -3.00761 0.00000 0.00000 0.00012 0.00012 -3.00749 D86 0.13469 0.00000 0.00000 0.00012 0.00012 0.13481 D87 0.14261 0.00000 0.00000 0.00013 0.00013 0.14273 D88 -2.99828 0.00000 0.00000 0.00013 0.00013 -2.99816 D89 -3.13342 0.00000 0.00000 0.00001 0.00001 -3.13342 D90 0.01834 0.00000 0.00000 0.00001 0.00001 0.01835 D91 0.00747 0.00000 0.00000 0.00001 0.00001 0.00747 D92 -3.12395 0.00000 0.00000 0.00001 0.00001 -3.12394 D93 3.13493 -0.00000 0.00000 -0.00001 -0.00001 3.13492 D94 -0.00543 -0.00000 0.00000 -0.00001 -0.00001 -0.00544 D95 -0.00598 -0.00000 0.00000 -0.00000 -0.00000 -0.00599 D96 3.13685 0.00000 0.00000 -0.00000 -0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12772 -0.00000 0.00000 -0.00001 -0.00001 3.12771 D100 -0.00896 -0.00000 0.00000 -0.00001 -0.00001 -0.00896 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 D103 3.13535 -0.00000 0.00000 -0.00000 -0.00000 3.13535 D104 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D105 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000358 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-1.420877D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582932 5.331188 7.264159 2 9 0 -1.126008 7.964876 3.820236 3 9 0 3.877072 9.621380 3.832062 4 8 0 3.100081 5.639935 4.899423 5 1 0 3.275106 5.388970 3.970584 6 7 0 5.296533 7.400576 0.961283 7 7 0 4.416044 5.999744 2.488757 8 7 0 4.967716 7.072074 3.097026 9 7 0 2.037253 7.549116 8.475044 10 7 0 -0.334701 9.377328 15.478912 11 6 0 4.635397 6.244798 1.209160 12 6 0 5.483577 7.895739 2.170844 13 6 0 4.926134 7.189536 4.545744 14 6 0 3.519089 6.945291 5.055738 15 6 0 2.407022 8.020740 4.910697 16 6 0 1.047492 7.532769 4.565281 17 6 0 0.103302 8.392281 4.139265 18 6 0 0.339730 9.824158 4.264394 19 6 0 1.628831 10.191332 4.201979 20 6 0 2.656102 9.361243 4.347046 21 6 0 3.043504 7.598261 6.287086 22 6 0 2.260666 6.935966 7.350815 23 6 0 0.956831 5.544694 8.846204 24 6 0 1.298789 6.773327 9.341071 25 6 0 0.947372 7.316158 10.666791 26 6 0 0.338509 6.517241 11.643124 27 6 0 0.005071 7.043027 12.881046 28 6 0 0.283821 8.385926 13.160684 29 6 0 0.897108 9.192499 12.196494 30 6 0 1.225168 8.656897 10.960029 31 6 0 -0.058802 8.935581 14.445025 32 1 0 4.306310 5.565838 0.436144 33 1 0 5.967321 8.828097 2.423243 34 1 0 0.817147 6.480056 4.671935 35 1 0 -0.478127 10.459431 4.598589 36 1 0 3.666279 8.391703 6.688354 37 1 0 0.375676 4.764086 9.314547 38 1 0 0.129605 5.471934 11.442230 39 1 0 -0.465176 6.421910 13.634997 40 1 0 1.111279 10.231478 12.420803 41 1 0 1.700215 9.271222 10.204446 42 1 0 5.297143 8.175421 4.815663 43 1 0 5.570588 6.422172 4.984044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112267 0.000000 3 F 5.953832 5.270195 0.000000 4 O 2.826490 4.942653 4.194625 0.000000 5 H 3.703300 5.101735 4.277248 0.977936 0.000000 6 N 7.602595 7.052735 3.897206 4.840785 4.145916 7 N 5.592670 6.029006 3.900155 2.769933 1.967383 8 N 5.643798 6.201097 2.868579 2.964409 2.541825 9 N 2.567460 5.643253 5.407078 4.190423 5.146714 10 N 9.355785 11.770553 12.387401 11.734199 12.703516 11 C 6.842167 6.555164 4.342348 4.042412 3.195043 12 C 6.908966 6.812627 2.884153 4.267885 3.794773 13 C 4.692573 6.144586 2.742943 2.420913 2.509729 14 C 3.351292 4.913547 2.964285 1.379839 1.912909 15 C 3.667642 3.697908 2.426222 2.479655 2.926362 16 C 3.523861 2.337929 3.592552 2.812044 3.148302 17 C 4.617852 1.340022 3.980754 4.139315 4.371347 18 C 5.543547 2.408858 3.569429 5.052774 5.326693 19 C 5.744567 3.562580 2.348674 4.833862 5.081973 20 C 5.089458 4.065923 1.350425 3.788188 4.037802 21 C 2.868373 4.858455 3.288615 2.400802 3.209484 22 C 1.744174 4.999321 4.712307 2.897178 3.853342 23 C 1.714775 5.954482 7.091460 4.492180 5.400956 24 C 2.544418 6.146466 6.716259 4.925187 5.887648 25 C 3.990231 7.182969 7.785288 6.380158 7.346535 26 C 4.704321 8.089377 9.119747 7.339853 8.292434 27 C 6.080251 9.177550 10.174694 8.674910 9.634592 28 C 6.766692 9.455627 10.072784 9.149876 10.118669 29 C 6.301429 8.704123 8.889761 8.409581 9.369488 30 C 4.984755 7.548746 7.666207 7.024835 7.983353 31 C 8.200718 10.722283 11.340036 10.581037 11.550208 32 H 7.354838 6.835023 5.306969 4.623995 3.686045 33 H 7.408489 7.280938 2.642576 4.951456 4.633561 34 H 2.936997 2.589581 4.465024 2.443224 2.779195 35 H 6.136131 2.692284 4.500850 6.010126 6.339616 36 H 3.746817 5.601277 3.116881 3.330628 4.068869 37 H 2.446050 6.533572 8.118542 5.261446 6.111883 38 H 4.425861 8.117027 9.443309 7.187509 8.107192 39 H 6.780265 9.957258 11.188801 9.467460 10.414296 40 H 7.129255 9.171298 9.043689 9.033757 9.976885 41 H 4.917611 7.102972 6.743040 6.579448 7.510871 42 H 5.280167 6.503235 2.252747 3.356007 3.545011 43 H 4.721289 6.969848 3.798683 2.592770 2.713640 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350639 0.000000 9 N 8.191555 6.625317 6.143148 0.000000 10 N 15.696493 14.238039 13.665319 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825897 15.431800 12 C 1.320307 2.198975 1.342515 7.193068 14.599730 13 C 3.609722 2.430430 1.454067 4.890228 12.328706 14 C 4.486775 2.878884 2.439498 3.775195 11.375810 15 C 4.932722 3.739838 3.278190 3.614378 11.002025 16 C 5.573206 4.243732 4.211434 4.033130 11.154380 17 C 6.168686 5.200784 5.147012 4.821832 11.390775 18 C 6.430722 5.864756 5.509535 5.078087 11.243661 19 C 5.634045 5.317245 4.700941 5.040555 11.475507 20 C 4.720115 4.224963 3.485170 4.550510 11.526647 21 C 5.786138 4.343549 3.762439 2.408759 9.953242 22 C 7.089321 5.400164 5.043944 1.299906 8.874803 23 C 9.189630 7.251921 7.174479 2.307116 7.768523 24 C 9.305710 7.567688 7.248336 1.377382 6.864562 25 C 10.635751 8.980248 8.574619 2.458834 5.389679 26 C 11.809488 10.034765 9.735152 3.739950 4.831830 27 C 13.046385 11.337759 10.970677 4.878396 3.509033 28 C 13.225868 11.690130 11.177759 5.072475 2.596079 29 C 12.198192 10.808180 10.191486 4.224906 3.510809 30 C 10.868729 9.434224 8.851280 2.839333 4.834513 31 C 14.589282 13.099455 12.550524 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585215 16.197262 33 H 2.150605 3.226506 2.129979 7.328405 14.507502 34 H 5.889074 4.236629 4.478621 4.134632 11.247741 35 H 7.478856 6.949325 6.586812 5.461132 10.934941 36 H 6.036506 4.890831 4.041386 2.560457 9.708409 37 H 10.047036 8.027629 8.066673 3.349925 7.732143 38 H 11.843440 9.940665 9.778048 4.093654 5.635821 39 H 13.956293 12.175516 11.873832 5.844473 3.485906 40 H 12.524015 11.290464 10.572926 4.860196 3.488905 41 H 10.093011 8.809662 8.125776 2.463752 5.654391 42 H 3.931492 3.305207 2.068722 4.940669 12.118875 43 H 4.149094 2.781703 2.084865 5.093284 12.399502 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479921 2.539609 0.000000 14 C 4.066079 3.617344 1.516419 0.000000 15 C 4.671295 4.121603 2.677689 1.553808 0.000000 16 C 5.078925 5.054100 3.893848 2.587367 1.485176 17 C 5.808363 5.750530 4.987136 3.821165 2.457697 18 C 6.371737 5.878853 5.296743 4.361470 2.818460 19 C 5.794095 4.924868 4.472265 3.852111 2.412329 20 C 4.845221 3.857224 3.147830 2.661544 1.475362 21 C 5.491021 4.794360 2.596848 1.472674 1.574181 22 C 6.620951 6.175793 3.877814 2.617460 2.674385 23 C 8.505672 8.401147 6.079049 4.784817 4.870532 24 C 8.805696 8.377614 6.027108 4.829429 4.734177 25 C 10.207650 9.648532 7.301630 6.183461 5.979936 26 C 11.287386 10.867201 8.477682 7.327549 7.201724 27 C 12.582131 12.060247 9.680681 8.578655 8.381632 28 C 12.898045 12.167757 9.858986 8.844916 8.526643 29 C 11.974359 11.100943 8.875748 7.931906 7.532311 30 C 10.607890 9.796079 7.549394 6.561427 6.196442 31 C 14.299089 13.507581 11.220251 10.243109 9.890432 32 H 1.080202 3.134259 4.461993 4.885002 5.445682 33 H 3.149835 1.080281 2.876450 4.058181 4.417577 34 H 5.159960 5.480436 4.171697 2.768436 2.226749 35 H 7.443083 6.928808 6.316727 5.341900 3.790608 36 H 5.964056 4.894532 2.761018 2.186140 2.209844 37 H 9.275507 9.323647 7.023600 5.725046 5.841751 38 H 11.207819 10.977179 8.574286 7.378799 7.371837 39 H 13.433118 12.999486 10.595754 9.473753 9.323047 40 H 12.410237 11.385707 9.264075 8.416696 7.935239 41 H 9.934269 8.985796 6.838192 5.935272 5.485167 42 H 4.143921 2.666091 1.087416 2.175393 2.895817 43 H 3.893044 3.176958 1.093744 2.118358 3.545271 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456650 0.000000 19 C 2.745524 2.359610 1.341825 0.000000 20 C 2.445111 2.738402 2.363620 1.328675 0.000000 21 C 2.636847 3.726713 4.044291 3.615658 2.649894 22 C 3.096315 4.133900 4.643021 4.572941 3.880846 23 C 4.720907 5.567095 6.299810 6.603913 6.139706 24 C 4.842320 5.577543 6.000001 6.180773 5.786181 25 C 6.106174 6.669264 6.902896 7.108080 6.858666 26 C 7.185388 7.738152 8.085873 8.398482 8.166537 27 C 8.395143 8.845839 9.060539 9.374146 9.232076 28 C 8.671333 9.023227 9.011970 9.237258 9.179279 29 C 7.811065 8.135688 7.976708 8.089830 8.045891 30 C 6.495231 6.917472 6.854051 6.941806 6.802588 31 C 10.039976 10.321344 10.227103 10.456816 10.465231 32 H 5.615913 6.274325 6.965812 6.538012 5.694158 33 H 5.520047 6.125470 6.004312 4.883115 3.866450 34 H 1.082884 2.109482 3.402504 3.827957 3.433445 35 H 3.300602 2.195939 1.088186 2.160659 3.330568 36 H 3.478973 4.380943 4.358146 3.684009 2.728037 37 H 5.538273 6.326257 7.149102 7.560671 7.142147 38 H 7.237540 7.865267 8.396865 8.771638 8.476529 39 H 9.261853 9.714652 10.001568 10.371849 10.229765 40 H 8.306403 8.542982 8.202939 8.235201 8.266156 41 H 5.937040 6.333173 6.118894 6.072998 5.935566 42 H 4.305256 5.242187 5.253396 4.230486 2.932724 43 H 4.676236 5.872494 6.281185 5.509595 4.187855 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888500 2.423183 0.000000 24 C 3.612669 2.216478 1.367979 0.000000 25 C 4.863658 3.586779 2.540219 1.475023 0.000000 26 C 6.096946 4.721645 3.025050 2.507422 1.400789 27 C 7.281530 5.973493 4.408038 3.778607 2.421871 28 C 7.448666 6.305940 5.209633 4.268499 2.793601 29 C 6.486118 5.516506 4.953231 3.763932 2.421399 30 C 5.124788 4.130409 3.771746 2.484811 1.400264 31 C 8.829763 7.726979 6.623928 5.706904 4.232018 32 H 6.321308 7.339931 9.052545 9.476335 10.909272 33 H 4.999048 6.449839 8.782949 8.594976 9.769439 34 H 2.969134 3.077012 4.280063 4.703064 6.054281 35 H 4.841405 5.243142 6.652517 6.263859 6.981065 36 H 1.085548 2.129266 4.483625 3.906540 4.937328 37 H 4.931063 3.482311 1.080016 2.211309 2.944227 38 H 6.291867 4.839885 2.725610 2.734134 2.161299 39 H 8.227177 6.869164 5.071898 4.655413 3.406644 40 H 6.949088 6.155182 5.896402 4.634514 3.406247 41 H 4.466423 3.729709 4.035400 2.673208 2.145416 42 H 2.752651 4.145291 6.481073 6.199357 7.341290 43 H 3.076890 4.101363 6.080543 6.111895 7.380173 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414728 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926651 13.249842 13.639913 12.770323 11.392990 33 H 11.046709 12.169657 12.156905 11.016183 9.766987 34 H 6.987700 8.268368 8.716400 7.998921 6.666726 35 H 8.113767 8.972423 8.842480 7.824612 6.827756 36 H 6.255989 7.319344 7.302884 6.216847 4.927124 37 H 2.914996 4.248627 5.283837 5.309270 4.310827 38 H 1.084742 2.134018 3.386476 3.873058 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392410 3.873313 3.395477 2.149288 1.083499 42 H 8.599525 9.712814 9.737407 8.652828 7.386882 43 H 8.469181 9.681068 9.932959 9.029705 7.719395 31 32 33 34 35 31 C 0.000000 32 H 15.055169 0.000000 33 H 13.448010 4.165316 0.000000 34 H 10.114850 5.563450 6.090501 0.000000 35 H 9.972475 8.010246 6.995512 4.185515 0.000000 36 H 8.621947 6.890956 4.865841 3.979685 5.081212 37 H 6.626609 9.742624 9.760776 4.969235 7.443534 38 H 4.587933 11.772324 11.255439 6.879384 8.489988 39 H 2.672046 14.060927 13.148011 9.054514 9.897394 40 H 2.673184 13.251734 11.202760 8.614211 7.985312 41 H 4.603185 10.767604 8.885475 6.259320 6.130468 42 H 11.044845 5.193443 2.568812 4.792210 6.214303 43 H 11.292361 4.797405 3.536040 4.764028 7.282512 36 37 38 39 40 36 H 0.000000 37 H 5.557388 0.000000 38 H 6.605487 2.255800 0.000000 39 H 8.318946 4.703371 2.462610 0.000000 40 H 6.540166 6.331059 4.957272 4.297940 0.000000 41 H 4.123331 4.781276 4.293427 4.957437 2.486198 42 H 2.492683 7.489860 8.827440 10.679878 8.921154 43 H 3.226472 6.963448 8.497966 10.548433 9.471095 41 42 43 41 H 0.000000 42 H 6.570970 0.000000 43 H 7.095736 1.782416 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): 0.3255869 0.0636694 0.0617264 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 2864.6317315437 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000118 0.000090 -0.000060 Rot= 1.000000 -0.000002 0.000001 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2281. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2928 1772. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2818. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2928 1772. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001866 -0.000000317 -0.000000088 2 9 -0.000000835 -0.000002292 0.000000260 3 9 -0.000002173 0.000001161 -0.000000018 4 8 0.000001282 0.000000492 0.000000077 5 1 0.000001121 0.000000874 -0.000000401 6 7 -0.000000751 0.000002294 -0.000000392 7 7 0.000000624 0.000001991 -0.000000147 8 7 -0.000000496 0.000001735 -0.000000585 9 7 0.000000261 -0.000000118 0.000000048 10 7 -0.000000260 -0.000002098 0.000000295 11 6 0.000000346 0.000001952 -0.000000551 12 6 -0.000000407 0.000002721 -0.000000005 13 6 0.000000031 0.000002227 -0.000000124 14 6 0.000000064 0.000001507 -0.000000272 15 6 -0.000000614 0.000000052 0.000000034 16 6 -0.000000300 -0.000000777 0.000000058 17 6 -0.000000594 -0.000001355 0.000000494 18 6 -0.000001807 -0.000000900 0.000000167 19 6 -0.000002554 -0.000000804 0.000000251 20 6 -0.000000772 0.000000906 -0.000000127 21 6 0.000000084 0.000000622 -0.000000011 22 6 0.000000330 0.000000027 -0.000000274 23 6 0.000001412 -0.000000798 0.000000242 24 6 0.000000998 -0.000000832 0.000000066 25 6 0.000000573 -0.000000995 0.000000182 26 6 0.000001409 -0.000001493 0.000000233 27 6 0.000001039 -0.000001818 0.000000120 28 6 0.000000181 -0.000001529 0.000000173 29 6 -0.000000510 -0.000001111 0.000000179 30 6 -0.000000393 -0.000000809 0.000000065 31 6 -0.000000063 -0.000001866 0.000000466 32 1 0.000000688 0.000001773 -0.000000334 33 1 -0.000001410 0.000002900 -0.000000460 34 1 0.000000529 -0.000000799 0.000000083 35 1 -0.000002293 -0.000001748 0.000000477 36 1 -0.000000590 0.000001043 -0.000000160 37 1 0.000002249 -0.000001398 0.000000088 38 1 0.000002100 -0.000001663 0.000000130 39 1 0.000001612 -0.000002140 0.000000295 40 1 -0.000001215 -0.000000943 0.000000224 41 1 -0.000000764 -0.000000444 0.000000142 42 1 -0.000000619 0.000002275 -0.000000445 43 1 0.000000623 0.000002496 -0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002900 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000409 RMS 0.000000082 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 26 DE= -1.68D-10 DEPred=-1.42D-10 R= 1.18D+00 Trust test= 1.18D+00 RLast= 3.53D-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 0 1 0 Eigenvalues --- 0.00213 0.00250 0.00594 0.01033 0.01093 Eigenvalues --- 0.01411 0.01490 0.01533 0.01751 0.01793 Eigenvalues --- 0.01799 0.01891 0.01896 0.02045 0.02081 Eigenvalues --- 0.02097 0.02146 0.02151 0.02180 0.02184 Eigenvalues --- 0.02205 0.02208 0.02217 0.02333 0.02379 Eigenvalues --- 0.02464 0.02503 0.02521 0.02565 0.02622 Eigenvalues --- 0.02977 0.03280 0.04522 0.05232 0.05467 Eigenvalues --- 0.05736 0.05915 0.06128 0.07104 0.07463 Eigenvalues --- 0.08320 0.08862 0.09228 0.11073 0.12796 Eigenvalues --- 0.13131 0.14762 0.15628 0.15902 0.15957 Eigenvalues --- 0.15994 0.16000 0.16007 0.16007 0.16127 Eigenvalues --- 0.16335 0.17077 0.17743 0.20359 0.20858 Eigenvalues --- 0.21985 0.22254 0.22769 0.22942 0.23488 Eigenvalues --- 0.23738 0.23979 0.24383 0.24585 0.24791 Eigenvalues --- 0.24998 0.25229 0.25913 0.26129 0.28463 Eigenvalues --- 0.29495 0.29856 0.30795 0.31513 0.32834 Eigenvalues --- 0.33241 0.33444 0.34269 0.34426 0.34927 Eigenvalues --- 0.34996 0.35123 0.35216 0.35300 0.35383 Eigenvalues --- 0.35426 0.35457 0.35575 0.35652 0.35883 Eigenvalues --- 0.35955 0.36078 0.37155 0.39793 0.41980 Eigenvalues --- 0.42479 0.43539 0.45741 0.45893 0.46139 Eigenvalues --- 0.46766 0.47698 0.48286 0.48959 0.49238 Eigenvalues --- 0.50628 0.51245 0.51712 0.52405 0.54132 Eigenvalues --- 0.54995 0.55688 0.56982 0.58663 0.60950 Eigenvalues --- 0.64441 0.66671 1.29653 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-7.79064788D-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= 2.12742787D-03 Quartic linear search produced a step of 0.00521. Iteration 1 RMS(Cart)= 0.00001227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 -0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60752 0.00000 -0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 -0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 -0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 -0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 0.00000 0.00000 -0.00000 0.00000 2.45647 R14 2.60288 0.00000 -0.00000 -0.00000 -0.00000 2.60288 R15 2.18766 -0.00000 -0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 -0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 -0.00000 -0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 -0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 -0.00000 -0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 0.00000 -0.00000 0.00000 0.00000 2.80658 R24 2.78803 0.00000 -0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 -0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 0.00000 -0.00000 0.00000 0.00000 2.75267 R29 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 -0.00000 -0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 -0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 -0.00000 -0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 -0.00000 -0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 -0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 0.00000 -0.00000 0.00000 0.00000 2.64513 R42 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 -0.00000 -0.00000 0.00000 0.00000 2.62076 R46 2.04899 0.00000 -0.00000 0.00000 0.00000 2.04899 R47 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55227 0.00000 0.00000 -0.00000 -0.00000 1.55227 A2 1.87132 0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 0.00000 -0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 -0.00000 0.00000 0.00000 1.91066 A6 2.09573 0.00000 -0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 -0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 -0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 0.00000 -0.00000 0.00000 0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 -0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 -0.00000 -0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 -0.00000 -0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 -0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 0.00000 -0.00000 0.00000 0.00000 2.01182 A23 1.99996 -0.00000 -0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A26 2.03695 -0.00000 -0.00000 0.00000 0.00000 2.03695 A27 2.14564 0.00000 -0.00000 -0.00000 -0.00000 2.14564 A28 1.94359 0.00000 0.00000 0.00000 0.00000 1.94359 A29 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A30 2.10555 0.00000 -0.00000 -0.00000 -0.00000 2.10555 A31 2.10126 0.00000 0.00000 -0.00000 -0.00000 2.10126 A32 2.08428 0.00000 0.00000 0.00000 0.00000 2.08428 A33 2.09755 -0.00000 -0.00000 0.00000 0.00000 2.09755 A34 2.11203 0.00000 -0.00000 0.00000 0.00000 2.11204 A35 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A36 2.07906 0.00000 -0.00000 0.00000 0.00000 2.07906 A37 2.00526 -0.00000 0.00000 -0.00000 -0.00000 2.00526 A38 2.06946 0.00000 -0.00000 0.00000 0.00000 2.06946 A39 2.18534 0.00000 -0.00000 0.00000 -0.00000 2.18534 A40 2.17334 0.00000 -0.00000 0.00000 0.00000 2.17334 A41 2.06390 0.00000 -0.00000 -0.00000 -0.00000 2.06390 A42 2.13774 0.00000 -0.00000 0.00000 0.00000 2.13774 A43 2.07011 -0.00000 0.00000 -0.00000 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-2.56302 -0.00000 -0.00000 -0.00000 -0.00000 -2.56303 D41 2.45540 -0.00000 -0.00000 -0.00000 -0.00000 2.45540 D42 -0.06254 -0.00000 -0.00000 -0.00000 -0.00000 -0.06254 D43 0.07343 -0.00000 0.00000 -0.00000 -0.00000 0.07343 D44 2.66170 -0.00000 0.00000 -0.00000 -0.00000 2.66170 D45 -2.38733 0.00000 0.00000 0.00000 0.00000 -2.38733 D46 0.20094 0.00000 0.00000 0.00000 0.00000 0.20094 D47 -2.88943 -0.00000 0.00000 -0.00000 -0.00000 -2.88943 D48 0.26671 -0.00000 0.00000 -0.00000 -0.00000 0.26671 D49 -0.30207 -0.00000 0.00000 -0.00000 -0.00000 -0.30207 D50 2.85407 -0.00000 0.00000 -0.00000 -0.00000 2.85406 D51 2.27140 0.00000 0.00000 -0.00000 -0.00000 2.27140 D52 -0.85565 -0.00000 0.00000 -0.00000 -0.00000 -0.85565 D53 0.10087 0.00000 -0.00000 0.00000 0.00000 0.10087 D54 3.08462 -0.00000 -0.00000 0.00000 0.00000 3.08462 D55 -2.44613 0.00000 -0.00000 0.00000 0.00000 -2.44612 D56 0.53762 -0.00000 -0.00000 0.00000 0.00000 0.53762 D57 1.27398 0.00000 -0.00000 0.00000 0.00000 1.27398 D58 -2.02546 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-0.00544 D95 -0.00599 -0.00000 -0.00000 -0.00000 -0.00000 -0.00599 D96 3.13684 -0.00000 -0.00000 -0.00000 -0.00000 3.13684 D97 -0.00384 -0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12771 -0.00000 -0.00000 -0.00000 -0.00000 3.12771 D100 -0.00896 -0.00000 -0.00000 -0.00000 -0.00000 -0.00896 D101 -0.00136 0.00000 -0.00000 0.00000 0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D103 3.13535 -0.00000 -0.00000 -0.00000 -0.00000 3.13535 D104 -0.00336 0.00000 -0.00000 -0.00000 -0.00000 -0.00336 D105 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 0.00000 -0.00000 0.00000 0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.051958D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582926 5.331194 7.264156 2 9 0 -1.126006 7.964884 3.820225 3 9 0 3.877076 9.621378 3.832057 4 8 0 3.100077 5.639937 4.899427 5 1 0 3.275100 5.388969 3.970589 6 7 0 5.296540 7.400566 0.961287 7 7 0 4.416036 5.999744 2.488762 8 7 0 4.967716 7.072070 3.097029 9 7 0 2.037247 7.549121 8.475042 10 7 0 -0.334694 9.377319 15.478918 11 6 0 4.635394 6.244794 1.209164 12 6 0 5.483586 7.895729 2.170848 13 6 0 4.926132 7.189535 4.545747 14 6 0 3.519086 6.945293 5.055739 15 6 0 2.407021 8.020743 4.910694 16 6 0 1.047492 7.532774 4.565276 17 6 0 0.103304 8.392288 4.139258 18 6 0 0.339734 9.824165 4.264387 19 6 0 1.628836 10.191336 4.201974 20 6 0 2.656105 9.361246 4.347043 21 6 0 3.043500 7.598265 6.287085 22 6 0 2.260659 6.935972 7.350813 23 6 0 0.956825 5.544698 8.846202 24 6 0 1.298785 6.773330 9.341069 25 6 0 0.947370 7.316159 10.666791 26 6 0 0.338527 6.517234 11.643130 27 6 0 0.005091 7.043018 12.881054 28 6 0 0.283823 8.385921 13.160687 29 6 0 0.897090 9.192502 12.196491 30 6 0 1.225149 8.656902 10.960024 31 6 0 -0.058797 8.935574 14.445030 32 1 0 4.306304 5.565836 0.436149 33 1 0 5.967337 8.828085 2.423247 34 1 0 0.817145 6.480062 4.671928 35 1 0 -0.478122 10.459439 4.598582 36 1 0 3.666276 8.391707 6.688354 37 1 0 0.375671 4.764090 9.314544 38 1 0 0.129640 5.471923 11.442241 39 1 0 -0.465140 6.421895 13.635011 40 1 0 1.111249 10.231484 12.420797 41 1 0 1.700182 9.271232 10.204436 42 1 0 5.297145 8.175419 4.815665 43 1 0 5.570583 6.422168 4.984048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112270 0.000000 3 F 5.953831 5.270194 0.000000 4 O 2.826485 4.942655 4.194625 0.000000 5 H 3.703293 5.101733 4.277248 0.977936 0.000000 6 N 7.602591 7.052736 3.897205 4.840786 4.145918 7 N 5.592662 6.028997 3.900149 2.769930 1.967382 8 N 5.643793 6.201095 2.868577 2.964408 2.541826 9 N 2.567461 5.643257 5.407081 4.190420 5.146711 10 N 9.355785 11.770568 12.387410 11.734194 12.703511 11 C 6.842161 6.555157 4.342343 4.042412 3.195043 12 C 6.908963 6.812631 2.884156 4.267886 3.794775 13 C 4.692570 6.144585 2.742943 2.420913 2.509731 14 C 3.351289 4.913547 2.964285 1.379839 1.912910 15 C 3.667641 3.697908 2.426221 2.479655 2.926361 16 C 3.523862 2.337929 3.592551 2.812045 3.148300 17 C 4.617853 1.340022 3.980752 4.139316 4.371345 18 C 5.543548 2.408858 3.569428 5.052775 5.326692 19 C 5.744567 3.562579 2.348674 4.833862 5.081973 20 C 5.089458 4.065923 1.350425 3.788189 4.037803 21 C 2.868372 4.858456 3.288616 2.400801 3.209483 22 C 1.744174 4.999322 4.712309 2.897175 3.853339 23 C 1.714775 5.954488 7.091462 4.492175 5.400949 24 C 2.544417 6.146474 6.716262 4.925183 5.887643 25 C 3.990230 7.182979 7.785293 6.380153 7.346530 26 C 4.704320 8.089400 9.119753 7.339846 8.292426 27 C 6.080250 9.177572 10.174701 8.674903 9.634585 28 C 6.766691 9.455640 10.072792 9.149871 10.118664 29 C 6.301428 8.704125 8.889769 8.409579 9.369486 30 C 4.984755 7.548745 7.666214 7.024833 7.983351 31 C 8.200717 10.722297 11.340045 10.581033 11.550204 32 H 7.354830 6.835013 5.306963 4.623995 3.686045 33 H 7.408489 7.280947 2.642585 4.951458 4.633565 34 H 2.936999 2.589582 4.465022 2.443224 2.779191 35 H 6.136131 2.692285 4.500850 6.010126 6.339615 36 H 3.746817 5.601277 3.116883 3.330627 4.068870 37 H 2.446050 6.533579 8.118543 5.261441 6.111876 38 H 4.425860 8.117058 9.443312 7.187499 8.107182 39 H 6.780265 9.957288 11.188808 9.467452 10.414287 40 H 7.129254 9.171293 9.043698 9.033756 9.976884 41 H 4.917611 7.102960 6.743047 6.579448 7.510871 42 H 5.280165 6.503237 2.252749 3.356008 3.545013 43 H 4.721285 6.969847 3.798683 2.592768 2.713640 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350639 0.000000 9 N 8.191555 6.625312 6.143146 0.000000 10 N 15.696495 14.238034 13.665317 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825895 15.431798 12 C 1.320307 2.198976 1.342515 7.193070 14.599733 13 C 3.609721 2.430430 1.454067 4.890227 12.328703 14 C 4.486775 2.878881 2.439497 3.775194 11.375809 15 C 4.932723 3.739831 3.278188 3.614380 11.002030 16 C 5.573206 4.243723 4.211431 4.033133 11.154388 17 C 6.168688 5.200775 5.147010 4.821835 11.390787 18 C 6.430725 5.864749 5.509534 5.078089 11.243675 19 C 5.634048 5.317238 4.700940 5.040557 11.475520 20 C 4.720117 4.224957 3.485168 4.550512 11.526655 21 C 5.786138 4.343546 3.762438 2.408759 9.953242 22 C 7.089320 5.400159 5.043942 1.299906 8.874803 23 C 9.189628 7.251914 7.174475 2.307116 7.768522 24 C 9.305709 7.567682 7.248333 1.377382 6.864561 25 C 10.635751 8.980242 8.574616 2.458834 5.389679 26 C 11.809485 10.034756 9.735146 3.739949 4.831830 27 C 13.046383 11.337751 10.970671 4.878395 3.509033 28 C 13.225869 11.690125 11.177757 5.072474 2.596079 29 C 12.198197 10.808177 10.191488 4.224907 3.510809 30 C 10.868732 9.434222 8.851281 2.839334 4.834513 31 C 14.589284 13.099450 12.550522 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585211 16.197258 33 H 2.150605 3.226506 2.129979 7.328410 14.507509 34 H 5.889071 4.236618 4.478617 4.134636 11.247750 35 H 7.478860 6.949317 6.586811 5.461133 10.934956 36 H 6.036507 4.890829 4.041386 2.560457 9.708409 37 H 10.047033 8.027621 8.066669 3.349925 7.732142 38 H 11.843434 9.940653 9.778037 4.093652 5.635822 39 H 13.956290 12.175506 11.873824 5.844472 3.485907 40 H 12.524022 11.290464 10.572931 4.860198 3.488905 41 H 10.093017 8.809662 8.125781 2.463754 5.654391 42 H 3.931491 3.305207 2.068722 4.940670 12.118876 43 H 4.149092 2.781704 2.084865 5.093282 12.399496 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479921 2.539608 0.000000 14 C 4.066077 3.617345 1.516418 0.000000 15 C 4.671292 4.121606 2.677688 1.553808 0.000000 16 C 5.078920 5.054103 3.893848 2.587367 1.485176 17 C 5.808358 5.750534 4.987136 3.821164 2.457697 18 C 6.371733 5.878859 5.296743 4.361470 2.818460 19 C 5.794091 4.924873 4.472265 3.852110 2.412329 20 C 4.845218 3.857228 3.147830 2.661543 1.475362 21 C 5.491020 4.794362 2.596848 1.472674 1.574181 22 C 6.620948 6.175794 3.877813 2.617459 2.674385 23 C 8.505666 8.401146 6.079046 4.784815 4.870533 24 C 8.805691 8.377614 6.027105 4.829427 4.734180 25 C 10.207647 9.648533 7.301627 6.183459 5.979939 26 C 11.287380 10.867198 8.477674 7.327545 7.201729 27 C 12.582126 12.060246 9.680674 8.578652 8.381638 28 C 12.898043 12.167760 9.858984 8.844915 8.526647 29 C 11.974358 11.100949 8.875750 7.931907 7.532314 30 C 10.607889 9.796085 7.549397 6.561428 6.196444 31 C 14.299087 13.507584 11.220249 10.243108 9.890437 32 H 1.080202 3.134259 4.461993 4.885000 5.445677 33 H 3.149835 1.080281 2.876449 4.058183 4.417583 34 H 5.159953 5.480436 4.171696 2.768435 2.226749 35 H 7.443080 6.928814 6.316726 5.341899 3.790607 36 H 5.964055 4.894535 2.761018 2.186140 2.209844 37 H 9.275501 9.323645 7.023597 5.725044 5.841753 38 H 11.207811 10.977172 8.574273 7.378792 7.371842 39 H 13.433111 12.999482 10.595744 9.473748 9.323054 40 H 12.410238 11.385716 9.264081 8.416698 7.935241 41 H 9.934270 8.985805 6.838200 5.935275 5.485167 42 H 4.143920 2.666091 1.087416 2.175393 2.895819 43 H 3.893044 3.176955 1.093744 2.118358 3.545271 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456650 0.000000 19 C 2.745523 2.359609 1.341825 0.000000 20 C 2.445112 2.738403 2.363621 1.328675 0.000000 21 C 2.636848 3.726713 4.044291 3.615658 2.649894 22 C 3.096315 4.133899 4.643020 4.572941 3.880846 23 C 4.720911 5.567099 6.299814 6.603915 6.139708 24 C 4.842325 5.577548 6.000006 6.180777 5.786184 25 C 6.106180 6.669271 6.902904 7.108087 6.858671 26 C 7.185400 7.738168 8.085891 8.398495 8.166545 27 C 8.395155 8.845856 9.060557 9.374160 9.232085 28 C 8.671341 9.023237 9.011982 9.237268 9.179287 29 C 7.811067 8.135690 7.976711 8.089835 8.045896 30 C 6.495231 6.917471 6.854051 6.941808 6.802591 31 C 10.039984 10.321356 10.227116 10.456828 10.465239 32 H 5.615906 6.274317 6.965806 6.538006 5.694154 33 H 5.520054 6.125480 6.004323 4.883126 3.866460 34 H 1.082884 2.109482 3.402504 3.827957 3.433445 35 H 3.300602 2.195940 1.088186 2.160659 3.330568 36 H 3.478974 4.380943 4.358145 3.684008 2.728037 37 H 5.538277 6.326262 7.149107 7.560674 7.142149 38 H 7.237556 7.865290 8.396888 8.771654 8.476538 39 H 9.261868 9.714674 10.001592 10.371866 10.229775 40 H 8.306402 8.542978 8.202936 8.235203 8.266160 41 H 5.937034 6.333163 6.118883 6.072992 5.935566 42 H 4.305257 5.242188 5.253398 4.230488 2.932726 43 H 4.676235 5.872494 6.281184 5.509595 4.187855 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888500 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540218 1.475023 0.000000 26 C 6.096944 4.721643 3.025050 2.507421 1.400788 27 C 7.281528 5.973492 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209632 4.268498 2.793601 29 C 6.486119 5.516506 4.953229 3.763932 2.421399 30 C 5.124790 4.130410 3.771745 2.484810 1.400264 31 C 8.829763 7.726979 6.623927 5.706903 4.232018 32 H 6.321305 7.339926 9.052538 9.476330 10.909267 33 H 4.999052 6.449842 8.782950 8.594980 9.769443 34 H 2.969136 3.077014 4.280068 4.703070 6.054287 35 H 4.841403 5.243140 6.652521 6.263864 6.981074 36 H 1.085548 2.129266 4.483625 3.906540 4.937328 37 H 4.931062 3.482311 1.080016 2.211309 2.944226 38 H 6.291864 4.839883 2.725610 2.734133 2.161299 39 H 8.227175 6.869163 5.071898 4.655413 3.406644 40 H 6.949090 6.155183 5.896401 4.634514 3.406246 41 H 4.466426 3.729711 4.035399 2.673208 2.145416 42 H 2.752652 4.145292 6.481072 6.199357 7.341290 43 H 3.076891 4.101361 6.080538 6.111891 7.380168 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399742 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414728 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926644 13.249836 13.639909 12.770321 11.392987 33 H 11.046709 12.169658 12.156910 11.016193 9.766996 34 H 6.987712 8.268379 8.716408 7.998923 6.666727 35 H 8.113788 8.972445 8.842493 7.824612 6.827753 36 H 6.255986 7.319342 7.302884 6.216850 4.927128 37 H 2.914997 4.248627 5.283836 5.309268 4.310825 38 H 1.084742 2.134018 3.386476 3.873058 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149288 1.083499 42 H 8.599520 9.712809 9.737407 8.652834 7.386889 43 H 8.469168 9.681057 9.932954 9.029707 7.719399 31 32 33 34 35 31 C 0.000000 32 H 15.055166 0.000000 33 H 13.448016 4.165316 0.000000 34 H 10.114858 5.563440 6.090505 0.000000 35 H 9.972489 8.010240 6.995523 4.185516 0.000000 36 H 8.621948 6.890955 4.865846 3.979687 5.081210 37 H 6.626608 9.742617 9.760777 4.969240 7.443539 38 H 4.587933 11.772315 11.255434 6.879400 8.490015 39 H 2.672046 14.060920 13.148010 9.054529 9.897423 40 H 2.673184 13.251733 11.202773 8.614211 7.985306 41 H 4.603185 10.767603 8.885488 6.259316 6.130452 42 H 11.044846 5.193443 2.568812 4.792211 6.214304 43 H 11.292356 4.797405 3.536036 4.764026 7.282511 36 37 38 39 40 36 H 0.000000 37 H 5.557388 0.000000 38 H 6.605480 2.255804 0.000000 39 H 8.318942 4.703372 2.462610 0.000000 40 H 6.540171 6.331057 4.957273 4.297940 0.000000 41 H 4.123339 4.781273 4.293427 4.957437 2.486198 42 H 2.492685 7.489859 8.827429 10.679870 8.921164 43 H 3.226473 6.963443 8.497946 10.548417 9.471102 41 42 43 41 H 0.000000 42 H 6.570982 0.000000 43 H 7.095747 1.782416 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): 0.3255869 0.0636694 0.0617263 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 2864.6318226366 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000016 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1151. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2852 1710. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1151. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3278 3184. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001664 -0.000000341 0.000000003 2 9 -0.000000621 -0.000002218 0.000000400 3 9 -0.000001870 0.000001340 -0.000000061 4 8 0.000001170 0.000000651 0.000000023 5 1 0.000001185 0.000001043 -0.000000385 6 7 -0.000000806 0.000002329 -0.000000317 7 7 0.000000760 0.000001816 -0.000000311 8 7 -0.000000293 0.000001933 -0.000000496 9 7 0.000000319 -0.000000168 0.000000134 10 7 -0.000000259 -0.000002085 0.000000339 11 6 0.000000409 0.000002118 -0.000000578 12 6 -0.000000601 0.000002562 -0.000000330 13 6 0.000000086 0.000001974 -0.000000220 14 6 0.000000261 0.000001124 -0.000000288 15 6 -0.000000633 -0.000000048 0.000000206 16 6 -0.000000330 -0.000000721 0.000000089 17 6 -0.000000786 -0.000001312 0.000000237 18 6 -0.000001883 -0.000000918 0.000000329 19 6 -0.000002371 -0.000000871 0.000000367 20 6 -0.000001221 0.000000870 -0.000000381 21 6 -0.000000158 0.000000783 -0.000000049 22 6 0.000000520 -0.000000070 -0.000000191 23 6 0.000001540 -0.000000912 0.000000204 24 6 0.000000872 -0.000000747 -0.000000017 25 6 0.000000616 -0.000001006 0.000000158 26 6 0.000001265 -0.000001502 0.000000306 27 6 0.000001086 -0.000001653 0.000000217 28 6 0.000000170 -0.000001525 0.000000290 29 6 -0.000000544 -0.000001192 0.000000301 30 6 -0.000000312 -0.000000727 0.000000182 31 6 -0.000000032 -0.000001982 0.000000128 32 1 0.000000684 0.000001775 -0.000000295 33 1 -0.000001433 0.000002904 -0.000000414 34 1 0.000000520 -0.000000902 0.000000147 35 1 -0.000002260 -0.000001779 0.000000404 36 1 -0.000000571 0.000001088 -0.000000138 37 1 0.000002224 -0.000001353 0.000000089 38 1 0.000002068 -0.000001646 0.000000121 39 1 0.000001607 -0.000002117 0.000000230 40 1 -0.000001215 -0.000000978 0.000000202 41 1 -0.000000783 -0.000000450 0.000000128 42 1 -0.000000683 0.000002378 -0.000000383 43 1 0.000000637 0.000002533 -0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002904 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 0.000000393 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 27 DE= -4.96D-11 DEPred=-1.05D-11 R= 4.71D+00 Trust test= 4.71D+00 RLast= 4.17D-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 0 1 0 Eigenvalues --- 0.00210 0.00233 0.00610 0.01030 0.01098 Eigenvalues --- 0.01392 0.01490 0.01530 0.01743 0.01792 Eigenvalues --- 0.01806 0.01891 0.01902 0.02041 0.02080 Eigenvalues --- 0.02097 0.02145 0.02151 0.02178 0.02184 Eigenvalues --- 0.02204 0.02208 0.02217 0.02338 0.02380 Eigenvalues --- 0.02475 0.02501 0.02520 0.02563 0.02623 Eigenvalues --- 0.02980 0.03272 0.04567 0.05249 0.05551 Eigenvalues --- 0.05739 0.05915 0.06149 0.07102 0.07490 Eigenvalues --- 0.08331 0.08853 0.09220 0.11090 0.12796 Eigenvalues --- 0.13161 0.14729 0.15635 0.15907 0.15953 Eigenvalues --- 0.15993 0.16000 0.16007 0.16008 0.16125 Eigenvalues --- 0.16328 0.17221 0.17751 0.20382 0.20869 Eigenvalues --- 0.21984 0.22260 0.22754 0.22947 0.23472 Eigenvalues --- 0.23739 0.23984 0.24385 0.24604 0.24768 Eigenvalues --- 0.25000 0.25246 0.25942 0.26179 0.28452 Eigenvalues --- 0.29478 0.29883 0.30853 0.31483 0.32838 Eigenvalues --- 0.33240 0.33439 0.34270 0.34435 0.34931 Eigenvalues --- 0.34995 0.35124 0.35220 0.35301 0.35384 Eigenvalues --- 0.35427 0.35457 0.35574 0.35656 0.35884 Eigenvalues --- 0.35957 0.36086 0.37138 0.39760 0.41976 Eigenvalues --- 0.42480 0.43513 0.45740 0.45886 0.46137 Eigenvalues --- 0.46760 0.47704 0.48325 0.48956 0.49235 Eigenvalues --- 0.50612 0.51356 0.51678 0.52457 0.54146 Eigenvalues --- 0.55016 0.55804 0.56965 0.58684 0.61027 Eigenvalues --- 0.64443 0.66593 1.29640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.01166372D-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= 2.10244302D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 0.00000 0.00000 -0.00000 -0.00000 2.60288 R15 2.18766 -0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 -0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 -0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55227 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 -0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10532 0.00000 0.00000 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2.09928 A63 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A64 2.08816 0.00000 0.00000 -0.00000 -0.00000 2.08816 A65 2.10397 -0.00000 0.00000 -0.00000 -0.00000 2.10397 A66 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A67 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A68 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A69 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A70 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A71 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A72 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A73 2.10547 -0.00000 0.00000 -0.00000 -0.00000 2.10547 A74 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A75 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A76 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A77 3.14171 -0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.01086 0.00000 0.00000 0.00000 0.00000 0.01086 D2 3.14040 0.00000 0.00000 0.00001 0.00001 3.14041 D3 -0.01220 -0.00000 0.00000 -0.00000 -0.00000 -0.01220 D4 3.12470 -0.00000 0.00000 -0.00000 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2.45540 0.00000 0.00000 0.00000 0.00000 2.45540 D42 -0.06254 0.00000 0.00000 0.00000 0.00000 -0.06254 D43 0.07343 -0.00000 0.00000 -0.00000 -0.00000 0.07343 D44 2.66170 -0.00000 0.00000 -0.00000 -0.00000 2.66170 D45 -2.38733 -0.00000 0.00000 -0.00000 -0.00000 -2.38733 D46 0.20094 -0.00000 0.00000 -0.00000 -0.00000 0.20094 D47 -2.88943 0.00000 0.00000 -0.00001 -0.00001 -2.88943 D48 0.26671 0.00000 0.00000 -0.00001 -0.00001 0.26670 D49 -0.30207 -0.00000 0.00000 -0.00001 -0.00001 -0.30208 D50 2.85406 -0.00000 0.00000 -0.00000 -0.00000 2.85406 D51 2.27140 -0.00000 0.00000 -0.00001 -0.00001 2.27139 D52 -0.85565 -0.00000 0.00000 -0.00001 -0.00001 -0.85566 D53 0.10087 -0.00000 0.00000 0.00001 0.00001 0.10088 D54 3.08462 0.00000 0.00000 0.00001 0.00001 3.08463 D55 -2.44612 -0.00000 0.00000 0.00001 0.00001 -2.44612 D56 0.53762 0.00000 0.00000 0.00001 0.00001 0.53763 D57 1.27398 0.00000 0.00000 0.00001 0.00001 1.27399 D58 -2.02546 0.00000 0.00000 0.00001 0.00001 -2.02545 D59 -0.19238 -0.00000 0.00000 0.00000 0.00000 -0.19238 D60 -2.54930 -0.00000 0.00000 0.00000 0.00000 -2.54930 D61 2.32753 -0.00000 0.00000 -0.00000 -0.00000 2.32753 D62 -0.02939 -0.00000 0.00000 -0.00000 -0.00000 -0.02939 D63 3.13785 -0.00000 0.00000 0.00000 0.00000 3.13785 D64 -0.20508 -0.00000 0.00000 0.00000 0.00000 -0.20508 D65 -0.01840 -0.00000 0.00000 0.00000 0.00000 -0.01840 D66 2.92186 -0.00000 0.00000 0.00000 0.00000 2.92186 D67 -2.82269 -0.00000 0.00000 0.00000 0.00000 -2.82269 D68 0.53623 -0.00000 0.00000 0.00000 0.00000 0.53623 D69 0.51590 0.00000 0.00000 0.00000 0.00000 0.51590 D70 -2.40837 0.00000 0.00000 0.00000 0.00000 -2.40836 D71 -0.28212 0.00000 0.00000 0.00000 0.00000 -0.28212 D72 2.62558 0.00000 0.00000 -0.00000 -0.00000 2.62557 D73 2.72194 0.00000 0.00000 -0.00000 -0.00000 2.72193 D74 -0.25476 -0.00000 0.00000 -0.00000 -0.00000 -0.25477 D75 -0.14304 -0.00000 0.00000 -0.00002 -0.00002 -0.14305 D76 2.98585 0.00000 0.00000 -0.00001 -0.00001 2.98585 D77 1.17347 -0.00000 0.00000 -0.00002 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-0.00599 D96 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12771 -0.00000 0.00000 -0.00000 -0.00000 3.12770 D100 -0.00896 -0.00000 0.00000 -0.00000 -0.00000 -0.00896 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 D103 3.13535 0.00000 0.00000 0.00000 0.00000 3.13535 D104 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D105 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 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=-1.325993D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582909 5.331200 7.264149 2 9 0 -1.126011 7.964874 3.820239 3 9 0 3.877064 9.621381 3.832047 4 8 0 3.100086 5.639936 4.899424 5 1 0 3.275112 5.388969 3.970586 6 7 0 5.296540 7.400568 0.961284 7 7 0 4.416059 5.999735 2.488762 8 7 0 4.967721 7.072073 3.097027 9 7 0 2.037256 7.549117 8.475044 10 7 0 -0.334688 9.377322 15.478917 11 6 0 4.635413 6.244786 1.209164 12 6 0 5.483577 7.895738 2.170844 13 6 0 4.926135 7.189542 4.545745 14 6 0 3.519089 6.945294 5.055737 15 6 0 2.407021 8.020739 4.910693 16 6 0 1.047491 7.532767 4.565277 17 6 0 0.103299 8.392279 4.139269 18 6 0 0.339724 9.824157 4.264406 19 6 0 1.628825 10.191329 4.201986 20 6 0 2.656099 9.361243 4.347043 21 6 0 3.043502 7.598264 6.287084 22 6 0 2.260661 6.935969 7.350812 23 6 0 0.956808 5.544705 8.846194 24 6 0 1.298783 6.773331 9.341067 25 6 0 0.947370 7.316160 10.666789 26 6 0 0.338512 6.517240 11.643123 27 6 0 0.005076 7.043025 12.881046 28 6 0 0.283827 8.385923 13.160686 29 6 0 0.897111 9.192498 12.196496 30 6 0 1.225168 8.656898 10.960029 31 6 0 -0.058792 8.935576 14.445029 32 1 0 4.306335 5.565819 0.436151 33 1 0 5.967312 8.828102 2.423239 34 1 0 0.817149 6.480053 4.671924 35 1 0 -0.478130 10.459428 4.598610 36 1 0 3.666276 8.391706 6.688354 37 1 0 0.375642 4.764103 9.314532 38 1 0 0.129610 5.471933 11.442229 39 1 0 -0.465168 6.421906 13.634999 40 1 0 1.111284 10.231476 12.420807 41 1 0 1.700213 9.271224 10.204446 42 1 0 5.297138 8.175430 4.815658 43 1 0 5.570592 6.422183 4.984050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112240 0.000000 3 F 5.953832 5.270191 0.000000 4 O 2.826493 4.942658 4.194627 0.000000 5 H 3.703302 5.101743 4.277248 0.977936 0.000000 6 N 7.602594 7.052746 3.897204 4.840783 4.145914 7 N 5.592673 6.029026 3.900160 2.769934 1.967384 8 N 5.643801 6.201105 2.868581 2.964408 2.541824 9 N 2.567460 5.643255 5.407088 4.190422 5.146714 10 N 9.355784 11.770555 12.387413 11.734198 12.703515 11 C 6.842168 6.555184 4.342350 4.042412 3.195042 12 C 6.908967 6.812631 2.884151 4.267883 3.794770 13 C 4.692581 6.144589 2.742946 2.420914 2.509730 14 C 3.351295 4.913548 2.964288 1.379839 1.912909 15 C 3.667633 3.697909 2.426223 2.479655 2.926362 16 C 3.523844 2.337929 3.592550 2.812047 3.148304 17 C 4.617827 1.340022 3.980751 4.139319 4.371353 18 C 5.543521 2.408858 3.569429 5.052776 5.326699 19 C 5.744546 3.562577 2.348675 4.833861 5.081975 20 C 5.089449 4.065923 1.350425 3.788189 4.037804 21 C 2.868373 4.858453 3.288622 2.400802 3.209484 22 C 1.744174 4.999314 4.712314 2.897178 3.853343 23 C 1.714775 5.954459 7.091463 4.492182 5.400957 24 C 2.544417 6.146458 6.716266 4.925187 5.887648 25 C 3.990230 7.182965 7.785297 6.380158 7.346535 26 C 4.704320 8.089375 9.119756 7.339852 8.292432 27 C 6.080250 9.177548 10.174704 8.674908 9.634591 28 C 6.766690 9.455627 10.072796 9.149875 10.118669 29 C 6.301428 8.704124 8.889774 8.409581 9.369489 30 C 4.984755 7.548744 7.666218 7.024835 7.983354 31 C 8.200717 10.722284 11.340048 10.581036 11.550207 32 H 7.354839 6.835049 5.306973 4.623996 3.686045 33 H 7.408490 7.280935 2.642569 4.951453 4.633558 34 H 2.936984 2.589582 4.465021 2.443225 2.779194 35 H 6.136098 2.692287 4.500851 6.010126 6.339621 36 H 3.746819 5.601275 3.116893 3.330628 4.068869 37 H 2.446051 6.533540 8.118543 5.261450 6.111885 38 H 4.425860 8.117023 9.443315 7.187506 8.107188 39 H 6.780264 9.957257 11.188810 9.467458 10.414294 40 H 7.129254 9.171300 9.043703 9.033757 9.976886 41 H 4.917611 7.102971 6.743052 6.579449 7.510873 42 H 5.280175 6.503233 2.252748 3.356008 3.545011 43 H 4.721303 6.969852 3.798686 2.592773 2.713645 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350639 0.000000 9 N 8.191556 6.625320 6.143148 0.000000 10 N 15.696495 14.238041 13.665318 7.617262 0.000000 11 C 1.354388 1.321188 2.087788 7.825901 15.431803 12 C 1.320307 2.198976 1.342515 7.193068 14.599730 13 C 3.609722 2.430431 1.454067 4.890226 12.328702 14 C 4.486775 2.878888 2.439498 3.775195 11.375810 15 C 4.932724 3.739845 3.278191 3.614381 11.002029 16 C 5.573209 4.243743 4.211437 4.033135 11.154386 17 C 6.168698 5.200802 5.147020 4.821832 11.390775 18 C 6.430739 5.864778 5.509545 5.078080 11.243654 19 C 5.634059 5.317262 4.700949 5.040549 11.475503 20 C 4.720121 4.224974 3.485174 4.550512 11.526651 21 C 5.786139 4.343553 3.762440 2.408758 9.953241 22 C 7.089322 5.400167 5.043945 1.299906 8.874803 23 C 9.189630 7.251925 7.174482 2.307116 7.768521 24 C 9.305711 7.567691 7.248337 1.377382 6.864561 25 C 10.635752 8.980251 8.574619 2.458834 5.389679 26 C 11.809487 10.034766 9.735151 3.739949 4.831830 27 C 13.046385 11.337760 10.970675 4.878395 3.509033 28 C 13.225869 11.690132 11.177759 5.072474 2.596079 29 C 12.198196 10.808184 10.191487 4.224907 3.510808 30 C 10.868732 9.434228 8.851281 2.839334 4.834512 31 C 14.589284 13.099457 12.550523 6.477376 1.157662 32 H 2.150017 2.100842 3.128337 8.585220 16.197267 33 H 2.150605 3.226506 2.129980 7.328403 14.507500 34 H 5.889069 4.236633 4.478619 4.134644 11.247755 35 H 7.478875 6.949346 6.586822 5.461119 10.934926 36 H 6.036509 4.890835 4.041388 2.560454 9.708406 37 H 10.047036 8.027633 8.066677 3.349925 7.732141 38 H 11.843437 9.940663 9.778044 4.093652 5.635822 39 H 13.956292 12.175516 11.873830 5.844472 3.485907 40 H 12.524020 11.290469 10.572928 4.860198 3.488904 41 H 10.093015 8.809667 8.125778 2.463754 5.654390 42 H 3.931490 3.305207 2.068721 4.940669 12.118873 43 H 4.149095 2.781703 2.084866 5.093278 12.399492 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539608 0.000000 14 C 4.066081 3.617342 1.516419 0.000000 15 C 4.671302 4.121601 2.677687 1.553807 0.000000 16 C 5.078935 5.054099 3.893849 2.587368 1.485177 17 C 5.808383 5.750535 4.987138 3.821165 2.457697 18 C 6.371761 5.878862 5.296745 4.361470 2.818461 19 C 5.794115 4.924875 4.472264 3.852108 2.412326 20 C 4.845233 3.857225 3.147829 2.661543 1.475362 21 C 5.491025 4.794360 2.596848 1.472674 1.574181 22 C 6.620954 6.175793 3.877815 2.617461 2.674383 23 C 8.505674 8.401149 6.079055 4.784820 4.870526 24 C 8.805698 8.377613 6.027108 4.829430 4.734177 25 C 10.207653 9.648532 7.301629 6.183461 5.979937 26 C 11.287387 10.867199 8.477679 7.327548 7.201725 27 C 12.582132 12.060246 9.680679 8.578654 8.381634 28 C 12.898049 12.167757 9.858984 8.844916 8.526646 29 C 11.974364 11.100944 8.875746 7.931907 7.532315 30 C 10.607895 9.796080 7.549393 6.561428 6.196446 31 C 14.299093 13.507581 11.220248 10.243109 9.890436 32 H 1.080202 3.134259 4.461994 4.885005 5.445691 33 H 3.149835 1.080281 2.876449 4.058178 4.417571 34 H 5.159961 5.480430 4.171697 2.768436 2.226750 35 H 7.443110 6.928817 6.316726 5.341897 3.790607 36 H 5.964060 4.894534 2.761017 2.186141 2.209845 37 H 9.275509 9.323648 7.023608 5.725049 5.841744 38 H 11.207818 10.977175 8.574282 7.378797 7.371836 39 H 13.433118 12.999484 10.595751 9.473752 9.323049 40 H 12.410243 11.385709 9.264073 8.416697 7.935244 41 H 9.934275 8.985798 6.838192 5.935273 5.485172 42 H 4.143920 2.666089 1.087416 2.175392 2.895814 43 H 3.893045 3.176958 1.093744 2.118359 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745521 2.359607 1.341824 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636848 3.726710 4.044285 3.615651 2.649894 22 C 3.096313 4.133892 4.643009 4.572930 3.880844 23 C 4.720896 5.567073 6.299785 6.603892 6.139700 24 C 4.842320 5.577534 5.999986 6.180760 5.786180 25 C 6.106176 6.669259 6.902883 7.108070 6.858667 26 C 7.185391 7.738147 8.085862 8.398473 8.166538 27 C 8.395147 8.845835 9.060529 9.374138 9.232078 28 C 8.671338 9.023225 9.011962 9.237252 9.179282 29 C 7.811071 8.135687 7.976700 8.089825 8.045895 30 C 6.495236 6.917469 6.854041 6.941798 6.802591 31 C 10.039982 10.321344 10.227096 10.456811 10.465235 32 H 5.615926 6.274350 6.965843 6.538036 5.694173 33 H 5.520042 6.125468 6.004312 4.883114 3.866445 34 H 1.082884 2.109482 3.402504 3.827954 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380940 4.358140 3.684002 2.728038 37 H 5.538258 6.326229 7.149071 7.560647 7.142137 38 H 7.237541 7.865261 8.396853 8.771628 8.476529 39 H 9.261857 9.714649 10.001559 10.371841 10.229767 40 H 8.306410 8.542983 8.202932 8.235198 8.266161 41 H 5.937045 6.333171 6.118884 6.072990 5.935569 42 H 4.305253 5.242184 5.253392 4.230480 2.932719 43 H 4.676238 5.872497 6.281185 5.509592 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586779 2.540218 1.475023 0.000000 26 C 6.096945 4.721644 3.025049 2.507421 1.400789 27 C 7.281529 5.973493 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209632 4.268498 2.793601 29 C 6.486118 5.516506 4.953229 3.763932 2.421399 30 C 5.124789 4.130410 3.771745 2.484810 1.400264 31 C 8.829762 7.726979 6.623926 5.706903 4.232017 32 H 6.321313 7.339934 9.052547 9.476339 10.909276 33 H 4.999047 6.449838 8.782949 8.594975 9.769437 34 H 2.969138 3.077016 4.280059 4.703071 6.054291 35 H 4.841394 5.243125 6.652482 6.263835 6.981045 36 H 1.085548 2.129266 4.483626 3.906540 4.937327 37 H 4.931063 3.482312 1.080016 2.211309 2.944226 38 H 6.291865 4.839883 2.725609 2.734132 2.161299 39 H 8.227176 6.869163 5.071897 4.655413 3.406644 40 H 6.949089 6.155183 5.896401 4.634514 3.406246 41 H 4.466424 3.729710 4.035399 2.673208 2.145416 42 H 2.752652 4.145294 6.481080 6.199359 7.341291 43 H 3.076889 4.101363 6.080553 6.111894 7.380169 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414728 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926653 13.249845 13.639918 12.770330 11.392997 33 H 11.046707 12.169655 12.156903 11.016183 9.766986 34 H 6.987710 8.268379 8.716413 7.998933 6.666738 35 H 8.113748 8.972405 8.842463 7.824595 6.827737 36 H 6.255987 7.319342 7.302882 6.216846 4.927123 37 H 2.914997 4.248627 5.283835 5.309268 4.310825 38 H 1.084743 2.134019 3.386476 3.873058 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149287 1.083499 42 H 8.599526 9.712814 9.737406 8.652828 7.386883 43 H 8.469176 9.681062 9.932951 9.029698 7.719390 31 32 33 34 35 31 C 0.000000 32 H 15.055174 0.000000 33 H 13.448008 4.165316 0.000000 34 H 10.114863 5.563454 6.090492 0.000000 35 H 9.972459 8.010279 6.995512 4.185516 0.000000 36 H 8.621945 6.890962 4.865841 3.979689 5.081201 37 H 6.626607 9.742625 9.760778 4.969227 7.443492 38 H 4.587933 11.772323 11.255435 6.879392 8.489969 39 H 2.672046 14.060928 13.148008 9.054525 9.897377 40 H 2.673183 13.251743 11.202760 8.614225 7.985297 41 H 4.603184 10.767613 8.885475 6.259332 6.130449 42 H 11.044845 5.193443 2.568810 4.792209 6.214296 43 H 11.292352 4.797405 3.536041 4.764030 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605483 2.255803 0.000000 39 H 8.318943 4.703371 2.462610 0.000000 40 H 6.540165 6.331057 4.957273 4.297940 0.000000 41 H 4.123331 4.781274 4.293427 4.957437 2.486198 42 H 2.492684 7.489869 8.827439 10.679877 8.921154 43 H 3.226467 6.963462 8.497960 10.548426 9.471087 41 42 43 41 H 0.000000 42 H 6.570971 0.000000 43 H 7.095730 1.782416 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): 0.3255869 0.0636694 0.0617264 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 2864.6318024728 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3270 362. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3293 2688. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 3 cycles NFock= 3 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 0.000001841 -0.000000368 -0.000000084 2 9 -0.000000659 -0.000002238 0.000000360 3 9 -0.000001936 0.000001257 -0.000000080 4 8 0.000001208 0.000000616 -0.000000183 5 1 0.000001146 0.000000850 -0.000000205 6 7 -0.000000545 0.000002436 -0.000000372 7 7 0.000000428 0.000001882 -0.000000218 8 7 -0.000000230 0.000001963 -0.000000406 9 7 0.000000182 -0.000000133 -0.000000019 10 7 -0.000000269 -0.000002122 0.000000337 11 6 0.000000280 0.000001965 -0.000000333 12 6 -0.000000560 0.000002575 -0.000000262 13 6 0.000000043 0.000002168 -0.000000298 14 6 0.000000163 0.000001074 -0.000000094 15 6 -0.000000588 0.000000353 -0.000000101 16 6 -0.000000206 -0.000000735 0.000000142 17 6 -0.000000883 -0.000001341 0.000000317 18 6 -0.000001889 -0.000001204 0.000000233 19 6 -0.000002182 -0.000000322 0.000000133 20 6 -0.000001353 0.000000515 0.000000046 21 6 0.000000077 0.000000611 -0.000000020 22 6 0.000000341 0.000000041 -0.000000152 23 6 0.000001652 -0.000000920 0.000000140 24 6 0.000000870 -0.000000694 0.000000022 25 6 0.000000640 -0.000001023 0.000000183 26 6 0.000001364 -0.000001466 0.000000128 27 6 0.000001152 -0.000001951 0.000000200 28 6 0.000000170 -0.000001632 0.000000154 29 6 -0.000000521 -0.000000990 0.000000039 30 6 -0.000000313 -0.000000870 0.000000067 31 6 -0.000000131 -0.000001728 0.000000619 32 1 0.000000632 0.000001779 -0.000000352 33 1 -0.000001371 0.000002848 -0.000000418 34 1 0.000000511 -0.000000810 0.000000076 35 1 -0.000002319 -0.000001751 0.000000420 36 1 -0.000000626 0.000001092 -0.000000143 37 1 0.000002329 -0.000001391 0.000000108 38 1 0.000002109 -0.000001632 0.000000187 39 1 0.000001654 -0.000002151 0.000000333 40 1 -0.000001282 -0.000000898 0.000000234 41 1 -0.000000872 -0.000000439 0.000000109 42 1 -0.000000630 0.000002294 -0.000000358 43 1 0.000000574 0.000002487 -0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002848 RMS 0.000001105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000497 RMS 0.000000140 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 28 DE= 1.14D-11 DEPred=-1.33D-11 R=-8.57D-01 Trust test=-8.57D-01 RLast= 5.60D-05 DXMaxT set to 5.00D-02 ITU= -1 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 0 1 0 Eigenvalues --- 0.00137 0.00283 0.00588 0.01036 0.01122 Eigenvalues --- 0.01397 0.01527 0.01565 0.01779 0.01789 Eigenvalues --- 0.01795 0.01890 0.01895 0.02042 0.02078 Eigenvalues --- 0.02097 0.02145 0.02151 0.02182 0.02185 Eigenvalues --- 0.02205 0.02213 0.02218 0.02342 0.02387 Eigenvalues --- 0.02482 0.02507 0.02528 0.02566 0.02623 Eigenvalues --- 0.03084 0.03320 0.04583 0.05264 0.05614 Eigenvalues --- 0.05756 0.05924 0.06220 0.07130 0.07478 Eigenvalues --- 0.08334 0.08840 0.09210 0.11102 0.12945 Eigenvalues --- 0.13110 0.14812 0.15645 0.15912 0.15946 Eigenvalues --- 0.15994 0.16000 0.16007 0.16011 0.16130 Eigenvalues --- 0.16342 0.17240 0.17756 0.20358 0.20971 Eigenvalues --- 0.21981 0.22256 0.22761 0.22940 0.23507 Eigenvalues --- 0.23741 0.23975 0.24375 0.24612 0.24797 Eigenvalues --- 0.25009 0.25281 0.25924 0.26120 0.28488 Eigenvalues --- 0.29488 0.29885 0.30939 0.31587 0.32852 Eigenvalues --- 0.33215 0.33455 0.34268 0.34439 0.34918 Eigenvalues --- 0.34991 0.35129 0.35219 0.35303 0.35382 Eigenvalues --- 0.35429 0.35463 0.35578 0.35664 0.35888 Eigenvalues --- 0.35957 0.36081 0.37191 0.39885 0.41994 Eigenvalues --- 0.42482 0.43541 0.45735 0.45912 0.46165 Eigenvalues --- 0.46737 0.47732 0.48395 0.48980 0.49281 Eigenvalues --- 0.50647 0.51496 0.51692 0.52500 0.54146 Eigenvalues --- 0.55088 0.55892 0.56942 0.58698 0.61233 Eigenvalues --- 0.64446 0.66695 1.29631 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.55903270D-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: 0.14330 0.85670 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 -0.00000 -0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 -0.00000 0.00000 2.55942 R8 2.49502 0.00000 -0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 -0.00000 0.00000 0.00000 2.49668 R11 2.53699 -0.00000 -0.00000 0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 -0.00000 0.00000 -0.00000 2.74779 R13 2.45647 0.00000 -0.00000 0.00000 -0.00000 2.45647 R14 2.60288 0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 -0.00000 -0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 -0.00000 0.00000 2.04129 R17 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 -0.00000 -0.00000 0.00000 -0.00000 2.86562 R19 2.05492 -0.00000 -0.00000 0.00000 -0.00000 2.05492 R20 2.06688 -0.00000 -0.00000 0.00000 0.00000 2.06688 R21 2.93627 0.00000 0.00000 -0.00000 0.00000 2.93627 R22 2.78295 -0.00000 -0.00000 0.00000 -0.00000 2.78295 R23 2.80658 0.00000 -0.00000 0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 -0.00000 0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 -0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 -0.00000 0.00000 2.54359 R27 2.04635 -0.00000 -0.00000 0.00000 0.00000 2.04635 R28 2.75267 0.00000 -0.00000 0.00000 -0.00000 2.75267 R29 2.53568 -0.00000 0.00000 -0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 -0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00000 0.00000 2.51083 R32 2.79206 -0.00000 -0.00000 0.00000 -0.00000 2.79206 R33 2.05139 -0.00000 -0.00000 0.00000 0.00000 2.05139 R34 2.58511 -0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 0.00000 -0.00000 0.00000 0.00000 2.04093 R36 2.78739 -0.00000 -0.00000 0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 -0.00000 0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 -0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 0.00000 0.00000 -0.00000 0.00000 2.61854 R40 2.04987 -0.00000 -0.00000 0.00000 0.00000 2.04987 R41 2.64513 0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 -0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 -0.00000 0.00000 2.71821 R45 2.62076 0.00000 0.00000 -0.00000 0.00000 2.62076 R46 2.04899 0.00000 0.00000 -0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 0.00000 -0.00000 0.00000 -0.00000 1.55228 A2 1.87132 0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 0.00000 -0.00000 0.00000 0.00000 1.79418 A4 1.79374 -0.00000 -0.00000 0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 -0.00000 0.00000 1.91066 A6 2.09573 -0.00000 -0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 -0.00000 0.00000 -0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 -0.00000 -0.00000 0.00000 -0.00000 2.15810 A11 2.12460 0.00000 0.00000 -0.00000 0.00000 2.12460 A12 1.92569 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 0.00000 -0.00000 0.00000 0.00000 2.14170 A15 1.92687 -0.00000 -0.00000 0.00000 -0.00000 1.92687 A16 1.88682 0.00000 0.00000 -0.00000 0.00000 1.88682 A17 1.90258 0.00000 -0.00000 0.00000 0.00000 1.90258 A18 1.95965 0.00000 0.00000 -0.00000 0.00000 1.95965 A19 1.87438 -0.00000 -0.00000 0.00000 -0.00000 1.87438 A20 1.91302 -0.00000 0.00000 -0.00000 0.00000 1.91302 A21 1.97799 -0.00000 -0.00000 0.00000 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3.08463 D55 -2.44612 0.00000 -0.00001 0.00000 -0.00000 -2.44612 D56 0.53763 -0.00000 -0.00001 0.00000 -0.00000 0.53763 D57 1.27399 -0.00000 -0.00001 0.00000 -0.00001 1.27398 D58 -2.02545 -0.00000 -0.00001 0.00000 -0.00000 -2.02545 D59 -0.19238 0.00000 -0.00000 -0.00000 -0.00000 -0.19238 D60 -2.54930 0.00000 -0.00000 0.00000 -0.00000 -2.54930 D61 2.32753 0.00000 0.00000 -0.00000 0.00000 2.32753 D62 -0.02939 0.00000 0.00000 -0.00000 0.00000 -0.02939 D63 3.13785 -0.00000 -0.00000 0.00000 -0.00000 3.13785 D64 -0.20508 0.00000 -0.00000 0.00000 -0.00000 -0.20508 D65 -0.01840 -0.00000 -0.00000 -0.00000 -0.00000 -0.01840 D66 2.92186 0.00000 -0.00000 -0.00000 -0.00000 2.92185 D67 -2.82269 0.00000 -0.00000 0.00000 -0.00000 -2.82269 D68 0.53623 0.00000 -0.00000 0.00000 -0.00000 0.53623 D69 0.51590 -0.00000 -0.00000 0.00000 -0.00000 0.51590 D70 -2.40836 -0.00000 -0.00000 0.00000 -0.00000 -2.40836 D71 -0.28212 0.00000 -0.00000 -0.00000 -0.00000 -0.28212 D72 2.62557 0.00000 0.00000 -0.00000 0.00000 2.62557 D73 2.72193 -0.00000 0.00000 -0.00000 0.00000 2.72194 D74 -0.25477 0.00000 0.00000 -0.00000 0.00000 -0.25477 D75 -0.14305 0.00000 0.00001 -0.00000 0.00001 -0.14304 D76 2.98585 -0.00000 0.00001 0.00000 0.00001 2.98585 D77 1.17345 0.00000 0.00001 -0.00001 0.00001 1.17346 D78 -1.98084 -0.00000 0.00001 -0.00000 0.00001 -1.98083 D79 -2.75552 0.00000 0.00001 -0.00001 0.00001 -2.75551 D80 0.37338 0.00000 0.00001 -0.00000 0.00001 0.37339 D81 0.01167 -0.00000 -0.00000 0.00000 -0.00000 0.01167 D82 -3.13820 -0.00000 0.00000 -0.00000 0.00000 -3.13820 D83 -3.12473 -0.00000 -0.00000 0.00000 -0.00000 -3.12473 D84 0.00858 0.00000 0.00000 -0.00000 0.00000 0.00858 D85 -3.00748 0.00000 0.00000 0.00000 0.00001 -3.00747 D86 0.13482 0.00000 0.00000 0.00000 0.00001 0.13483 D87 0.14275 0.00000 0.00000 0.00000 0.00001 0.14275 D88 -2.99814 0.00000 0.00000 0.00000 0.00001 -2.99814 D89 -3.13342 -0.00000 -0.00000 0.00000 -0.00000 -3.13342 D90 0.01835 0.00000 -0.00000 0.00000 0.00000 0.01835 D91 0.00748 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-0.00132 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 -0.00000 0.00000 -0.00000 0.00091 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 0.000011 0.000004 NO Predicted change in Energy=-3.239666D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582921 5.331194 7.264154 2 9 0 -1.126007 7.964881 3.820239 3 9 0 3.877073 9.621379 3.832055 4 8 0 3.100083 5.639934 4.899425 5 1 0 3.275104 5.388970 3.970585 6 7 0 5.296534 7.400571 0.961283 7 7 0 4.416043 5.999741 2.488758 8 7 0 4.967717 7.072071 3.097025 9 7 0 2.037256 7.549116 8.475044 10 7 0 -0.334701 9.377326 15.478912 11 6 0 4.635397 6.244795 1.209160 12 6 0 5.483580 7.895734 2.170844 13 6 0 4.926135 7.189536 4.545743 14 6 0 3.519090 6.945291 5.055738 15 6 0 2.407024 8.020739 4.910696 16 6 0 1.047494 7.532770 4.565280 17 6 0 0.103304 8.392284 4.139270 18 6 0 0.339732 9.824161 4.264404 19 6 0 1.628834 10.191331 4.201986 20 6 0 2.656106 9.361243 4.347046 21 6 0 3.043506 7.598261 6.287086 22 6 0 2.260665 6.935967 7.350814 23 6 0 0.956819 5.544700 8.846199 24 6 0 1.298786 6.773328 9.341069 25 6 0 0.947371 7.316159 10.666790 26 6 0 0.338523 6.517237 11.643127 27 6 0 0.005084 7.043022 12.881050 28 6 0 0.283821 8.385925 13.160684 29 6 0 0.897094 9.192502 12.196490 30 6 0 1.225154 8.656901 10.960023 31 6 0 -0.058802 8.935579 14.445025 32 1 0 4.306309 5.565835 0.436145 33 1 0 5.967325 8.828093 2.423242 34 1 0 0.817149 6.480057 4.671929 35 1 0 -0.478121 10.459434 4.598606 36 1 0 3.666281 8.391703 6.688355 37 1 0 0.375657 4.764096 9.314538 38 1 0 0.129632 5.471926 11.442238 39 1 0 -0.465152 6.421901 13.635005 40 1 0 1.111256 10.231484 12.420796 41 1 0 1.700192 9.271230 10.204437 42 1 0 5.297145 8.175421 4.815660 43 1 0 5.570590 6.422172 4.984044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112255 0.000000 3 F 5.953832 5.270193 0.000000 4 O 2.826490 4.942657 4.194626 0.000000 5 H 3.703298 5.101735 4.277247 0.977936 0.000000 6 N 7.602594 7.052738 3.897202 4.840785 4.145916 7 N 5.592669 6.029008 3.900153 2.769933 1.967383 8 N 5.643798 6.201098 2.868578 2.964408 2.541825 9 N 2.567460 5.643253 5.407084 4.190422 5.146713 10 N 9.355784 11.770549 12.387408 11.734197 12.703514 11 C 6.842166 6.555166 4.342344 4.042413 3.195044 12 C 6.908966 6.812630 2.884152 4.267885 3.794773 13 C 4.692576 6.144587 2.742945 2.420913 2.509731 14 C 3.351293 4.913548 2.964287 1.379839 1.912909 15 C 3.667637 3.697909 2.426223 2.479655 2.926360 16 C 3.523853 2.337929 3.592551 2.812046 3.148299 17 C 4.617839 1.340022 3.980752 4.139318 4.371346 18 C 5.543534 2.408858 3.569429 5.052775 5.326693 19 C 5.744555 3.562578 2.348675 4.833861 5.081971 20 C 5.089453 4.065923 1.350425 3.788189 4.037801 21 C 2.868373 4.858455 3.288619 2.400802 3.209483 22 C 1.744174 4.999317 4.712311 2.897177 3.853341 23 C 1.714775 5.954470 7.091462 4.492180 5.400954 24 C 2.544417 6.146461 6.716263 4.925186 5.887646 25 C 3.990230 7.182965 7.785293 6.380157 7.346533 26 C 4.704320 8.089382 9.119753 7.339850 8.292430 27 C 6.080250 9.177553 10.174700 8.674907 9.634589 28 C 6.766691 9.455622 10.072791 9.149874 10.118667 29 C 6.301428 8.704112 8.889768 8.409581 9.369487 30 C 4.984754 7.548733 7.666213 7.024835 7.983353 31 C 8.200717 10.722279 11.340043 10.581036 11.550206 32 H 7.354836 6.835026 5.306966 4.623996 3.686046 33 H 7.408490 7.280941 2.642576 4.951455 4.633562 34 H 2.936992 2.589582 4.465022 2.443225 2.779190 35 H 6.136113 2.692287 4.500850 6.010126 6.339615 36 H 3.746818 5.601276 3.116888 3.330628 4.068870 37 H 2.446051 6.533555 8.118543 5.261447 6.111882 38 H 4.425860 8.117039 9.443313 7.187504 8.107186 39 H 6.780265 9.957266 11.188807 9.467457 10.414292 40 H 7.129254 9.171282 9.043696 9.033758 9.976885 41 H 4.917611 7.102952 6.743046 6.579450 7.510872 42 H 5.280171 6.503235 2.252749 3.356008 3.545012 43 H 4.721296 6.969850 3.798685 2.592770 2.713644 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350639 0.000000 9 N 8.191555 6.625317 6.143148 0.000000 10 N 15.696494 14.238039 13.665319 7.617262 0.000000 11 C 1.354388 1.321188 2.087788 7.825898 15.431800 12 C 1.320307 2.198976 1.342515 7.193069 14.599732 13 C 3.609721 2.430431 1.454067 4.890228 12.328706 14 C 4.486775 2.878884 2.439497 3.775195 11.375810 15 C 4.932721 3.739836 3.278188 3.614379 11.002026 16 C 5.573206 4.243730 4.211433 4.033132 11.154380 17 C 6.168690 5.200785 5.147014 4.821830 11.390770 18 C 6.430729 5.864760 5.509538 5.078081 11.243652 19 C 5.634050 5.317247 4.700943 5.040549 11.475501 20 C 4.720116 4.224963 3.485169 4.550511 11.526648 21 C 5.786138 4.343549 3.762439 2.408758 9.953241 22 C 7.089321 5.400164 5.043944 1.299906 8.874803 23 C 9.189630 7.251921 7.174480 2.307116 7.768521 24 C 9.305710 7.567688 7.248336 1.377382 6.864561 25 C 10.635751 8.980248 8.574619 2.458834 5.389679 26 C 11.809486 10.034762 9.735150 3.739949 4.831830 27 C 13.046384 11.337757 10.970675 4.878395 3.509033 28 C 13.225868 11.690130 11.177760 5.072474 2.596079 29 C 12.198195 10.808181 10.191489 4.224907 3.510808 30 C 10.868731 9.434226 8.851282 2.839334 4.834512 31 C 14.589283 13.099455 12.550524 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585215 16.197262 33 H 2.150605 3.226506 2.129980 7.328406 14.507505 34 H 5.889069 4.236623 4.478617 4.134638 11.247746 35 H 7.478864 6.949328 6.586815 5.461121 10.934924 36 H 6.036508 4.890832 4.041387 2.560456 9.708408 37 H 10.047035 8.027629 8.066674 3.349925 7.732141 38 H 11.843436 9.940660 9.778042 4.093651 5.635822 39 H 13.956291 12.175513 11.873828 5.844472 3.485907 40 H 12.524019 11.290467 10.572931 4.860198 3.488904 41 H 10.093014 8.809665 8.125781 2.463755 5.654390 42 H 3.931490 3.305207 2.068721 4.940671 12.118878 43 H 4.149094 2.781705 2.084866 5.093283 12.399501 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539608 0.000000 14 C 4.066079 3.617343 1.516419 0.000000 15 C 4.671295 4.121603 2.677687 1.553807 0.000000 16 C 5.078925 5.054100 3.893848 2.587367 1.485177 17 C 5.808366 5.750533 4.987136 3.821165 2.457697 18 C 6.371743 5.878860 5.296744 4.361470 2.818461 19 C 5.794099 4.924873 4.472264 3.852109 2.412327 20 C 4.845222 3.857225 3.147829 2.661543 1.475362 21 C 5.491022 4.794361 2.596849 1.472674 1.574181 22 C 6.620951 6.175793 3.877815 2.617460 2.674384 23 C 8.505671 8.401148 6.079052 4.784818 4.870529 24 C 8.805695 8.377614 6.027108 4.829429 4.734177 25 C 10.207650 9.648533 7.301630 6.183461 5.979936 26 C 11.287384 10.867199 8.477679 7.327547 7.201725 27 C 12.582129 12.060246 9.680679 8.578654 8.381634 28 C 12.898045 12.167759 9.858987 8.844916 8.526643 29 C 11.974360 11.100947 8.875751 7.931908 7.532311 30 C 10.607891 9.796083 7.549398 6.561428 6.196441 31 C 14.299089 13.507583 11.220252 10.243109 9.890433 32 H 1.080202 3.134259 4.461994 4.885003 5.445682 33 H 3.149835 1.080281 2.876449 4.058180 4.417577 34 H 5.159955 5.480433 4.171696 2.768436 2.226750 35 H 7.443091 6.928814 6.316726 5.341898 3.790607 36 H 5.964058 4.894534 2.761019 2.186141 2.209845 37 H 9.275506 9.323648 7.023604 5.725048 5.841747 38 H 11.207816 10.977174 8.574279 7.378795 7.371838 39 H 13.433116 12.999484 10.595750 9.473751 9.323049 40 H 12.410239 11.385712 9.264081 8.416698 7.935238 41 H 9.934272 8.985801 6.838200 5.935275 5.485165 42 H 4.143920 2.666089 1.087416 2.175393 2.895816 43 H 3.893046 3.176956 1.093744 2.118359 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745522 2.359608 1.341824 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636848 3.726711 4.044288 3.615654 2.649894 22 C 3.096313 4.133895 4.643013 4.572934 3.880845 23 C 4.720901 5.567083 6.299796 6.603901 6.139703 24 C 4.842319 5.577536 5.999991 6.180765 5.786180 25 C 6.106174 6.669259 6.902886 7.108072 6.858666 26 C 7.185392 7.738153 8.085871 8.398480 8.166539 27 C 8.395147 8.845839 9.060535 9.374143 9.232079 28 C 8.671334 9.023222 9.011961 9.237252 9.179280 29 C 7.811062 8.135677 7.976693 8.089820 8.045890 30 C 6.495227 6.917460 6.854034 6.941794 6.802587 31 C 10.039976 10.321339 10.227094 10.456810 10.465232 32 H 5.615913 6.274329 6.965820 6.538016 5.694159 33 H 5.520048 6.125473 6.004317 4.883119 3.866451 34 H 1.082884 2.109482 3.402504 3.827955 3.433445 35 H 3.300602 2.195940 1.088186 2.160659 3.330568 36 H 3.478974 4.380941 4.358142 3.684004 2.728038 37 H 5.538264 6.326242 7.149084 7.560657 7.142142 38 H 7.237547 7.865274 8.396868 8.771638 8.476532 39 H 9.261859 9.714656 10.001569 10.371848 10.229768 40 H 8.306398 8.542968 8.202919 8.235189 8.266154 41 H 5.937032 6.333155 6.118870 6.072981 5.935562 42 H 4.305255 5.242186 5.253395 4.230484 2.932722 43 H 4.676237 5.872495 6.281185 5.509593 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540218 1.475023 0.000000 26 C 6.096944 4.721644 3.025050 2.507421 1.400789 27 C 7.281528 5.973492 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209632 4.268498 2.793601 29 C 6.486119 5.516506 4.953229 3.763932 2.421399 30 C 5.124789 4.130410 3.771745 2.484810 1.400264 31 C 8.829763 7.726979 6.623927 5.706903 4.232017 32 H 6.321309 7.339931 9.052544 9.476334 10.909271 33 H 4.999049 6.449840 8.782950 8.594977 9.769440 34 H 2.969137 3.077015 4.280062 4.703068 6.054286 35 H 4.841398 5.243130 6.652496 6.263843 6.981050 36 H 1.085548 2.129266 4.483626 3.906540 4.937328 37 H 4.931063 3.482312 1.080016 2.211309 2.944226 38 H 6.291864 4.839883 2.725610 2.734132 2.161299 39 H 8.227176 6.869163 5.071898 4.655413 3.406644 40 H 6.949090 6.155183 5.896400 4.634514 3.406246 41 H 4.466425 3.729711 4.035398 2.673208 2.145416 42 H 2.752653 4.145294 6.481078 6.199360 7.341293 43 H 3.076891 4.101364 6.080549 6.111897 7.380173 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414728 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926649 13.249841 13.639913 12.770324 11.392991 33 H 11.046708 12.169656 12.156907 11.016188 9.766991 34 H 6.987709 8.268376 8.716405 7.998922 6.666727 35 H 8.113760 8.972415 8.842464 7.824587 6.827730 36 H 6.255986 7.319342 7.302883 6.216850 4.927127 37 H 2.914997 4.248627 5.283835 5.309268 4.310824 38 H 1.084743 2.134019 3.386476 3.873058 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149288 1.083499 42 H 8.599525 9.712814 9.737410 8.652835 7.386889 43 H 8.469176 9.681064 9.932959 9.029710 7.719401 31 32 33 34 35 31 C 0.000000 32 H 15.055169 0.000000 33 H 13.448012 4.165316 0.000000 34 H 10.114855 5.563444 6.090499 0.000000 35 H 9.972458 8.010254 6.995517 4.185516 0.000000 36 H 8.621947 6.890958 4.865843 3.979688 5.081204 37 H 6.626607 9.742622 9.760778 4.969231 7.443509 38 H 4.587933 11.772321 11.255434 6.879396 8.489988 39 H 2.672046 14.060925 13.148009 9.054524 9.897391 40 H 2.673183 13.251736 11.202767 8.614211 7.985282 41 H 4.603185 10.767606 8.885482 6.259317 6.130434 42 H 11.044849 5.193443 2.568810 4.792210 6.214300 43 H 11.292361 4.797407 3.536038 4.764028 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605481 2.255805 0.000000 39 H 8.318942 4.703372 2.462610 0.000000 40 H 6.540170 6.331056 4.957273 4.297940 0.000000 41 H 4.123337 4.781273 4.293427 4.957437 2.486198 42 H 2.492686 7.489866 8.827435 10.679876 8.921163 43 H 3.226471 6.963456 8.497956 10.548426 9.471103 41 42 43 41 H 0.000000 42 H 6.570981 0.000000 43 H 7.095746 1.782416 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): 0.3255872 0.0636694 0.0617264 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 2864.6320454563 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2907 865. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2418 1995. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 4 cycles NFock= 4 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 0.000001715 -0.000000354 -0.000000082 2 9 -0.000000603 -0.000002211 0.000000388 3 9 -0.000001844 0.000001288 -0.000000150 4 8 0.000001177 0.000000659 -0.000000120 5 1 0.000001180 0.000000876 -0.000000249 6 7 -0.000000595 0.000002411 -0.000000332 7 7 0.000000546 0.000001760 -0.000000258 8 7 -0.000000145 0.000002028 -0.000000351 9 7 0.000000270 -0.000000122 0.000000067 10 7 -0.000000262 -0.000002104 0.000000364 11 6 0.000000344 0.000002046 -0.000000406 12 6 -0.000000707 0.000002614 -0.000000414 13 6 0.000000029 0.000002097 -0.000000290 14 6 0.000000175 0.000001089 -0.000000135 15 6 -0.000000583 0.000000202 0.000000013 16 6 -0.000000237 -0.000000699 0.000000084 17 6 -0.000000896 -0.000001359 0.000000288 18 6 -0.000001928 -0.000001092 0.000000265 19 6 -0.000002325 -0.000000395 0.000000185 20 6 -0.000001325 0.000000537 0.000000059 21 6 0.000000023 0.000000654 -0.000000088 22 6 0.000000405 0.000000005 -0.000000141 23 6 0.000001582 -0.000000958 0.000000102 24 6 0.000000914 -0.000000693 0.000000022 25 6 0.000000618 -0.000001030 0.000000152 26 6 0.000001322 -0.000001515 0.000000216 27 6 0.000001101 -0.000001819 0.000000216 28 6 0.000000160 -0.000001566 0.000000252 29 6 -0.000000516 -0.000001078 0.000000145 30 6 -0.000000316 -0.000000764 0.000000128 31 6 -0.000000074 -0.000001857 0.000000350 32 1 0.000000673 0.000001765 -0.000000307 33 1 -0.000001397 0.000002853 -0.000000405 34 1 0.000000523 -0.000000842 0.000000089 35 1 -0.000002274 -0.000001801 0.000000431 36 1 -0.000000603 0.000001066 -0.000000140 37 1 0.000002281 -0.000001356 0.000000101 38 1 0.000002088 -0.000001623 0.000000158 39 1 0.000001636 -0.000002134 0.000000281 40 1 -0.000001241 -0.000000945 0.000000222 41 1 -0.000000825 -0.000000456 0.000000121 42 1 -0.000000649 0.000002311 -0.000000362 43 1 0.000000580 0.000002511 -0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002853 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 0.000000208 RMS 0.000000045 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 29 DE= -5.46D-12 DEPred=-3.24D-11 R= 1.68D-01 Trust test= 1.68D-01 RLast= 3.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 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 0 1 0 Eigenvalues --- 0.00183 0.00243 0.00499 0.01020 0.01112 Eigenvalues --- 0.01384 0.01509 0.01554 0.01758 0.01793 Eigenvalues --- 0.01813 0.01892 0.01900 0.02047 0.02078 Eigenvalues --- 0.02097 0.02145 0.02151 0.02182 0.02184 Eigenvalues --- 0.02205 0.02211 0.02218 0.02340 0.02376 Eigenvalues --- 0.02480 0.02509 0.02532 0.02569 0.02623 Eigenvalues --- 0.03063 0.03323 0.04548 0.05250 0.05655 Eigenvalues --- 0.05751 0.05930 0.06207 0.07089 0.07531 Eigenvalues --- 0.08301 0.08890 0.09203 0.11106 0.12926 Eigenvalues --- 0.13031 0.14666 0.15678 0.15920 0.15938 Eigenvalues --- 0.15994 0.16000 0.16007 0.16012 0.16135 Eigenvalues --- 0.16399 0.17264 0.17750 0.20341 0.20917 Eigenvalues --- 0.21981 0.22256 0.22687 0.22929 0.23467 Eigenvalues --- 0.23748 0.23972 0.24374 0.24619 0.24721 Eigenvalues --- 0.25005 0.25329 0.25962 0.26233 0.28374 Eigenvalues --- 0.29473 0.29872 0.30944 0.31531 0.32898 Eigenvalues --- 0.33185 0.33486 0.34279 0.34451 0.34910 Eigenvalues --- 0.34982 0.35122 0.35218 0.35302 0.35381 Eigenvalues --- 0.35426 0.35455 0.35580 0.35667 0.35887 Eigenvalues --- 0.35960 0.36077 0.37251 0.39849 0.41989 Eigenvalues --- 0.42481 0.43530 0.45744 0.45902 0.46248 Eigenvalues --- 0.46782 0.47703 0.48399 0.49071 0.49306 Eigenvalues --- 0.50522 0.51617 0.51715 0.52496 0.54043 Eigenvalues --- 0.55030 0.55891 0.56946 0.58669 0.61390 Eigenvalues --- 0.64444 0.66795 1.29611 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-4.92471661D-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= 1.82661509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 -0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 -0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 0.00000 0.00000 -0.00000 -0.00000 2.60288 R15 2.18766 0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 -0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 -0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 -0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 -0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 -0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 -0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 -0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 -0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 -0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 -0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 -0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 -0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 0.00000 0.00000 -0.00000 -0.00000 1.55227 A2 1.87132 0.00000 0.00000 0.00000 0.00000 1.87133 A3 1.79418 0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A7 2.27677 -0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 -0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 -0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90258 0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 -0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 -0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10532 -0.00000 0.00000 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-0.00599 D96 3.13684 0.00000 0.00000 -0.00000 -0.00000 3.13684 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12770 -0.00000 0.00000 -0.00000 -0.00000 3.12770 D100 -0.00896 -0.00000 0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 D103 3.13535 -0.00000 0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.963245D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582894 5.331204 7.264145 2 9 0 -1.125999 7.964909 3.820209 3 9 0 3.877091 9.621379 3.832069 4 8 0 3.100067 5.639936 4.899424 5 1 0 3.275094 5.388967 3.970587 6 7 0 5.296539 7.400561 0.961292 7 7 0 4.416047 5.999729 2.488765 8 7 0 4.967717 7.072061 3.097033 9 7 0 2.037246 7.549119 8.475043 10 7 0 -0.334682 9.377311 15.478925 11 6 0 4.635403 6.244783 1.209168 12 6 0 5.483580 7.895725 2.170853 13 6 0 4.926132 7.189524 4.545751 14 6 0 3.519083 6.945290 5.055739 15 6 0 2.407024 8.020745 4.910691 16 6 0 1.047493 7.532784 4.565265 17 6 0 0.103312 8.392305 4.139249 18 6 0 0.339749 9.824180 4.264387 19 6 0 1.628852 10.191346 4.201979 20 6 0 2.656117 9.361249 4.347047 21 6 0 3.043496 7.598263 6.287085 22 6 0 2.260649 6.935973 7.350810 23 6 0 0.956797 5.544708 8.846193 24 6 0 1.298775 6.773332 9.341067 25 6 0 0.947367 7.316159 10.666791 26 6 0 0.338574 6.517219 11.643148 27 6 0 0.005141 7.043001 12.881074 28 6 0 0.283828 8.385917 13.160691 29 6 0 0.897047 9.192512 12.196476 30 6 0 1.225103 8.656915 10.960008 31 6 0 -0.058788 8.935568 14.445036 32 1 0 4.306319 5.565822 0.436152 33 1 0 5.967322 8.828085 2.423252 34 1 0 0.817142 6.480073 4.671911 35 1 0 -0.478105 10.459457 4.598582 36 1 0 3.666273 8.391702 6.688357 37 1 0 0.375629 4.764107 9.314530 38 1 0 0.129727 5.471897 11.442273 39 1 0 -0.465050 6.421866 13.635046 40 1 0 1.111171 10.231504 12.420769 41 1 0 1.700099 9.271256 10.204406 42 1 0 5.297149 8.175406 4.815671 43 1 0 5.570578 6.422153 4.984052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112260 0.000000 3 F 5.953829 5.270194 0.000000 4 O 2.826488 4.942656 4.194628 0.000000 5 H 3.703296 5.101736 4.277253 0.977936 0.000000 6 N 7.602589 7.052722 3.897208 4.840783 4.145915 7 N 5.592668 6.029009 3.900165 2.769933 1.967384 8 N 5.643796 6.201092 2.868583 2.964407 2.541825 9 N 2.567461 5.643269 5.407078 4.190419 5.146712 10 N 9.355784 11.770587 12.387407 11.734194 12.703512 11 C 6.842163 6.555160 4.342356 4.042411 3.195043 12 C 6.908961 6.812613 2.884151 4.267882 3.794771 13 C 4.692575 6.144585 2.742945 2.420913 2.509730 14 C 3.351292 4.913547 2.964286 1.379840 1.912910 15 C 3.667638 3.697908 2.426221 2.479655 2.926362 16 C 3.523856 2.337929 3.592552 2.812045 3.148301 17 C 4.617844 1.340022 3.980753 4.139317 4.371348 18 C 5.543536 2.408858 3.569428 5.052774 5.326695 19 C 5.744559 3.562580 2.348675 4.833863 5.081977 20 C 5.089453 4.065923 1.350425 3.788190 4.037806 21 C 2.868373 4.858457 3.288614 2.400801 3.209484 22 C 1.744174 4.999324 4.712306 2.897176 3.853340 23 C 1.714775 5.954488 7.091459 4.492177 5.400952 24 C 2.544417 6.146483 6.716259 4.925183 5.887644 25 C 3.990230 7.182994 7.785290 6.380153 7.346531 26 C 4.704321 8.089448 9.119752 7.339842 8.292424 27 C 6.080250 9.177618 10.174700 8.674900 9.634583 28 C 6.766690 9.455657 10.072789 9.149871 10.118665 29 C 6.301427 8.704113 8.889763 8.409582 9.369488 30 C 4.984753 7.548727 7.666208 7.024836 7.983354 31 C 8.200716 10.722316 11.340041 10.581033 11.550204 32 H 7.354834 6.835023 5.306980 4.623996 3.686046 33 H 7.408484 7.280918 2.642565 4.951451 4.633559 34 H 2.936997 2.589582 4.465023 2.443224 2.779190 35 H 6.136116 2.692285 4.500850 6.010125 6.339617 36 H 3.746818 5.601277 3.116878 3.330628 4.068870 37 H 2.446051 6.533574 8.118541 5.261445 6.111880 38 H 4.425861 8.117131 9.443312 7.187491 8.107176 39 H 6.780265 9.957352 11.188808 9.467447 10.414284 40 H 7.129252 9.171261 9.043690 9.033761 9.976888 41 H 4.917609 7.102911 6.743037 6.579454 7.510876 42 H 5.280170 6.503237 2.252748 3.356008 3.545012 43 H 4.721294 6.969847 3.798685 2.592768 2.713638 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350639 0.000000 9 N 8.191552 6.625317 6.143145 0.000000 10 N 15.696492 14.238038 13.665316 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825897 15.431800 12 C 1.320307 2.198976 1.342515 7.193064 14.599728 13 C 3.609721 2.430430 1.454067 4.890225 12.328701 14 C 4.486772 2.878886 2.439496 3.775194 11.375809 15 C 4.932715 3.739840 3.278186 3.614384 11.002036 16 C 5.573195 4.243732 4.211428 4.033142 11.154401 17 C 6.168677 5.200788 5.147008 4.821844 11.390801 18 C 6.430718 5.864764 5.509534 5.078093 11.243684 19 C 5.634044 5.317255 4.700942 5.040558 11.475524 20 C 4.720113 4.224971 3.485170 4.550513 11.526658 21 C 5.786135 4.343551 3.762438 2.408758 9.953242 22 C 7.089317 5.400164 5.043942 1.299906 8.874803 23 C 9.189625 7.251919 7.174476 2.307116 7.768520 24 C 9.305706 7.567687 7.248333 1.377382 6.864561 25 C 10.635748 8.980246 8.574615 2.458834 5.389679 26 C 11.809478 10.034755 9.735137 3.739946 4.831830 27 C 13.046377 11.337751 10.970663 4.878393 3.509033 28 C 13.225866 11.690129 11.177756 5.072475 2.596079 29 C 12.198196 10.808186 10.191493 4.224910 3.510809 30 C 10.868732 9.434231 8.851287 2.839338 4.834513 31 C 14.589281 13.099454 12.550521 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585216 16.197264 33 H 2.150605 3.226506 2.129979 7.328399 14.507498 34 H 5.889057 4.236623 4.478612 4.134649 11.247766 35 H 7.478853 6.949332 6.586811 5.461136 10.934966 36 H 6.036506 4.890834 4.041387 2.560454 9.708407 37 H 10.047031 8.027628 8.066671 3.349925 7.732138 38 H 11.843423 9.940646 9.778021 4.093646 5.635823 39 H 13.956282 12.175503 11.873812 5.844469 3.485906 40 H 12.524024 11.290475 10.572941 4.860202 3.488904 41 H 10.093019 8.809675 8.125794 2.463761 5.654391 42 H 3.931491 3.305208 2.068722 4.940669 12.118873 43 H 4.149094 2.781698 2.084865 5.093280 12.399492 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479921 2.539608 0.000000 14 C 4.066079 3.617340 1.516419 0.000000 15 C 4.671294 4.121594 2.677688 1.553807 0.000000 16 C 5.078921 5.054088 3.893847 2.587367 1.485176 17 C 5.808363 5.750518 4.987135 3.821165 2.457696 18 C 6.371742 5.878845 5.296743 4.361469 2.818460 19 C 5.794103 4.924863 4.472266 3.852111 2.412329 20 C 4.845227 3.857218 3.147831 2.661543 1.475362 21 C 5.491022 4.794357 2.596849 1.472674 1.574182 22 C 6.620950 6.175789 3.877814 2.617459 2.674386 23 C 8.505668 8.401143 6.079049 4.784817 4.870533 24 C 8.805693 8.377608 6.027104 4.829427 4.734183 25 C 10.207649 9.648527 7.301625 6.183459 5.979944 26 C 11.287379 10.867187 8.477660 7.327540 7.201740 27 C 12.582125 12.060235 9.680662 8.578648 8.381649 28 C 12.898045 12.167754 9.858982 8.844914 8.526653 29 C 11.974363 11.100949 8.875758 7.931910 7.532313 30 C 10.607894 9.796085 7.549406 6.561432 6.196441 31 C 14.299089 13.507578 11.220246 10.243107 9.890443 32 H 1.080202 3.134259 4.461993 4.885004 5.445683 33 H 3.149835 1.080281 2.876449 4.058175 4.417564 34 H 5.159949 5.480421 4.171695 2.768436 2.226750 35 H 7.443089 6.928801 6.316726 5.341898 3.790607 36 H 5.964058 4.894531 2.761020 2.186141 2.209845 37 H 9.275504 9.323643 7.023601 5.725047 5.841751 38 H 11.207806 10.977154 8.574250 7.378783 7.371857 39 H 13.433110 12.999468 10.595726 9.473742 9.323068 40 H 12.410245 11.385720 9.264096 8.416704 7.935236 41 H 9.934277 8.985810 6.838221 5.935283 5.485156 42 H 4.143921 2.666090 1.087416 2.175393 2.895819 43 H 3.893041 3.176959 1.093744 2.118358 3.545271 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456649 0.000000 19 C 2.745524 2.359610 1.341825 0.000000 20 C 2.445112 2.738402 2.363620 1.328675 0.000000 21 C 2.636850 3.726713 4.044288 3.615656 2.649892 22 C 3.096318 4.133900 4.643017 4.572938 3.880844 23 C 4.720912 5.567097 6.299807 6.603910 6.139705 24 C 4.842333 5.577555 6.000007 6.180776 5.786184 25 C 6.106190 6.669282 6.902908 7.108088 6.858672 26 C 7.185427 7.738204 8.085921 8.398514 8.166554 27 C 8.395181 8.845890 9.060586 9.374178 9.232094 28 C 8.671352 9.023250 9.011989 9.237271 9.179288 29 C 7.811063 8.135679 7.976693 8.089821 8.045889 30 C 6.495224 6.917455 6.854028 6.941790 6.802583 31 C 10.039996 10.321369 10.227125 10.456832 10.465242 32 H 5.615912 6.274329 6.965822 6.538023 5.694167 33 H 5.520031 6.125452 6.004296 4.883100 3.866436 34 H 1.082884 2.109482 3.402504 3.827957 3.433445 35 H 3.300602 2.195939 1.088186 2.160659 3.330567 36 H 3.478974 4.380941 4.358141 3.684003 2.728034 37 H 5.538275 6.326256 7.149096 7.560666 7.142144 38 H 7.237595 7.865345 8.396936 8.771684 8.476552 39 H 9.261903 9.714723 10.001635 10.371893 10.229789 40 H 8.306388 8.542952 8.202901 8.235176 8.266147 41 H 5.937009 6.333120 6.118832 6.072954 5.935547 42 H 4.305257 5.242188 5.253398 4.230488 2.932726 43 H 4.676235 5.872494 6.281184 5.509596 4.187856 21 22 23 24 25 21 C 0.000000 22 C 1.477494 0.000000 23 C 3.888500 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863657 3.586778 2.540218 1.475023 0.000000 26 C 6.096940 4.721641 3.025052 2.507421 1.400788 27 C 7.281525 5.973491 4.408038 3.778606 2.421870 28 C 7.448666 6.305939 5.209631 4.268498 2.793600 29 C 6.486122 5.516508 4.953226 3.763932 2.421399 30 C 5.124793 4.130412 3.771741 2.484810 1.400264 31 C 8.829763 7.726979 6.623926 5.706903 4.232017 32 H 6.321310 7.339930 9.052542 9.476334 10.909272 33 H 4.999042 6.449833 8.782943 8.594970 9.769432 34 H 2.969140 3.077021 4.280074 4.703083 6.054303 35 H 4.841400 5.243136 6.652511 6.263863 6.981078 36 H 1.085548 2.129266 4.483625 3.906538 4.937325 37 H 4.931063 3.482312 1.080016 2.211309 2.944225 38 H 6.291856 4.839878 2.725616 2.734131 2.161298 39 H 8.227171 6.869160 5.071900 4.655412 3.406644 40 H 6.949095 6.155186 5.896397 4.634514 3.406246 41 H 4.466433 3.729715 4.035394 2.673208 2.145416 42 H 2.752654 4.145294 6.481075 6.199356 7.341288 43 H 3.076892 4.101364 6.080543 6.111890 7.380165 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414728 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926648 13.249841 13.639914 12.770327 11.392993 33 H 11.046692 12.169641 12.156899 11.016188 9.766992 34 H 6.987743 8.268409 8.716424 7.998925 6.666726 35 H 8.113823 8.972479 8.842500 7.824589 6.827724 36 H 6.255975 7.319333 7.302881 6.216856 4.927134 37 H 2.915002 4.248629 5.283832 5.309262 4.310818 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395478 2.149288 1.083499 42 H 8.599506 9.712797 9.737405 8.652843 7.386900 43 H 8.469148 9.681038 9.932950 9.029720 7.719414 31 32 33 34 35 31 C 0.000000 32 H 15.055171 0.000000 33 H 13.448005 4.165316 0.000000 34 H 10.114874 5.563440 6.090483 0.000000 35 H 9.972498 8.010256 6.995496 4.185515 0.000000 36 H 8.621945 6.890959 4.865837 3.979690 5.081205 37 H 6.626604 9.742621 9.760772 4.969244 7.443523 38 H 4.587934 11.772317 11.255410 6.879445 8.490072 39 H 2.672046 14.060924 13.147989 9.054567 9.897474 40 H 2.673184 13.251740 11.202774 8.614203 7.985260 41 H 4.603185 10.767609 8.885491 6.259298 6.130388 42 H 11.044844 5.193444 2.568811 4.792211 6.214304 43 H 11.292352 4.797401 3.536044 4.764026 7.282511 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605463 2.255820 0.000000 39 H 8.318929 4.703378 2.462611 0.000000 40 H 6.540182 6.331048 4.957273 4.297940 0.000000 41 H 4.123355 4.781264 4.293427 4.957437 2.486198 42 H 2.492688 7.489863 8.827404 10.679851 8.921181 43 H 3.226476 6.963451 8.497909 10.548388 9.471126 41 42 43 41 H 0.000000 42 H 6.571006 0.000000 43 H 7.095779 1.782417 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): 0.3255866 0.0636694 0.0617263 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 2864.6316901900 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000054 0.000040 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2748 1317. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2155 397. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001716 -0.000000235 0.000000069 2 9 -0.000000649 -0.000002211 0.000000365 3 9 -0.000001857 0.000001260 -0.000000084 4 8 0.000001122 0.000000742 0.000000072 5 1 0.000001224 0.000000997 -0.000000375 6 7 -0.000000668 0.000002423 -0.000000310 7 7 0.000000637 0.000001916 -0.000000203 8 7 -0.000000163 0.000001966 -0.000000675 9 7 0.000000305 0.000000025 -0.000000076 10 7 -0.000000248 -0.000002087 0.000000312 11 6 0.000000365 0.000002034 -0.000000532 12 6 -0.000000640 0.000002577 -0.000000230 13 6 0.000000063 0.000002078 -0.000000285 14 6 0.000000258 0.000000839 -0.000000193 15 6 -0.000000531 0.000000322 0.000000330 16 6 -0.000000131 -0.000000852 0.000000148 17 6 -0.000000961 -0.000001360 0.000000256 18 6 -0.000001817 -0.000000654 0.000000225 19 6 -0.000002288 -0.000001206 0.000000430 20 6 -0.000001380 0.000000975 -0.000000345 21 6 -0.000000197 0.000000840 -0.000000232 22 6 0.000000553 -0.000000105 -0.000000147 23 6 0.000001498 -0.000001126 0.000000189 24 6 0.000000917 -0.000000873 -0.000000036 25 6 0.000000557 -0.000001062 0.000000170 26 6 0.000001226 -0.000001617 0.000000500 27 6 0.000001067 -0.000001783 0.000000113 28 6 0.000000169 -0.000001433 0.000000362 29 6 -0.000000510 -0.000001189 0.000000248 30 6 -0.000000284 -0.000000461 0.000000221 31 6 -0.000000028 -0.000002017 0.000000120 32 1 0.000000654 0.000001765 -0.000000311 33 1 -0.000001387 0.000002801 -0.000000454 34 1 0.000000510 -0.000000895 0.000000153 35 1 -0.000002315 -0.000001780 0.000000422 36 1 -0.000000608 0.000000961 -0.000000174 37 1 0.000002245 -0.000001321 0.000000082 38 1 0.000002055 -0.000001608 0.000000110 39 1 0.000001619 -0.000002124 0.000000218 40 1 -0.000001209 -0.000000966 0.000000189 41 1 -0.000000778 -0.000000463 0.000000140 42 1 -0.000000687 0.000002318 -0.000000399 43 1 0.000000577 0.000002589 -0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002801 RMS 0.000001110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000555 RMS 0.000000088 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 30 DE= -5.41D-11 DEPred=-1.96D-11 R= 2.76D+00 Trust test= 2.76D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 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 0 1 0 Eigenvalues --- 0.00214 0.00240 0.00518 0.01027 0.01103 Eigenvalues --- 0.01392 0.01510 0.01534 0.01761 0.01792 Eigenvalues --- 0.01801 0.01893 0.01898 0.02045 0.02077 Eigenvalues --- 0.02097 0.02145 0.02151 0.02181 0.02185 Eigenvalues --- 0.02205 0.02210 0.02218 0.02343 0.02381 Eigenvalues --- 0.02479 0.02510 0.02536 0.02566 0.02624 Eigenvalues --- 0.03025 0.03269 0.04574 0.05232 0.05697 Eigenvalues --- 0.05766 0.05919 0.06200 0.07066 0.07520 Eigenvalues --- 0.08300 0.08876 0.09200 0.11121 0.12933 Eigenvalues --- 0.13085 0.14620 0.15691 0.15917 0.15934 Eigenvalues --- 0.15994 0.16001 0.16007 0.16014 0.16132 Eigenvalues --- 0.16402 0.17310 0.17758 0.20352 0.20936 Eigenvalues --- 0.21981 0.22264 0.22670 0.22929 0.23467 Eigenvalues --- 0.23746 0.23997 0.24370 0.24635 0.24733 Eigenvalues --- 0.25007 0.25326 0.25947 0.26163 0.28256 Eigenvalues --- 0.29375 0.29836 0.30897 0.31372 0.32859 Eigenvalues --- 0.33167 0.33490 0.34275 0.34442 0.34898 Eigenvalues --- 0.34980 0.35116 0.35222 0.35304 0.35382 Eigenvalues --- 0.35423 0.35449 0.35576 0.35672 0.35891 Eigenvalues --- 0.35952 0.36079 0.37303 0.39863 0.41993 Eigenvalues --- 0.42481 0.43511 0.45744 0.45916 0.46205 Eigenvalues --- 0.46736 0.47712 0.48386 0.49012 0.49282 Eigenvalues --- 0.50580 0.51508 0.51807 0.52515 0.54041 Eigenvalues --- 0.55008 0.55991 0.56840 0.58679 0.61669 Eigenvalues --- 0.64444 0.66997 1.29596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-7.24684845D-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= 2.13848307D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 -0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 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R35 2.04093 -0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55227 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87133 -0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10533 0.00000 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D96 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12770 -0.00000 0.00000 0.00000 0.00000 3.12770 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00336 -0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.004067D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582909 5.331199 7.264150 2 9 0 -1.126005 7.964894 3.820234 3 9 0 3.877079 9.621376 3.832054 4 8 0 3.100077 5.639934 4.899424 5 1 0 3.275097 5.388969 3.970585 6 7 0 5.296541 7.400566 0.961286 7 7 0 4.416039 5.999740 2.488758 8 7 0 4.967717 7.072066 3.097027 9 7 0 2.037253 7.549117 8.475044 10 7 0 -0.334696 9.377321 15.478915 11 6 0 4.635396 6.244793 1.209161 12 6 0 5.483587 7.895727 2.170848 13 6 0 4.926134 7.189530 4.545746 14 6 0 3.519088 6.945290 5.055738 15 6 0 2.407025 8.020741 4.910694 16 6 0 1.047494 7.532776 4.565276 17 6 0 0.103306 8.392293 4.139266 18 6 0 0.339739 9.824169 4.264403 19 6 0 1.628842 10.191336 4.201986 20 6 0 2.656112 9.361244 4.347046 21 6 0 3.043503 7.598261 6.287086 22 6 0 2.260659 6.935969 7.350812 23 6 0 0.956808 5.544704 8.846195 24 6 0 1.298781 6.773330 9.341067 25 6 0 0.947369 7.316159 10.666789 26 6 0 0.338549 6.517228 11.643138 27 6 0 0.005112 7.043012 12.881061 28 6 0 0.283822 8.385922 13.160685 29 6 0 0.897068 9.192509 12.196481 30 6 0 1.225127 8.656909 10.960014 31 6 0 -0.058798 8.935575 14.445028 32 1 0 4.306307 5.565835 0.436144 33 1 0 5.967337 8.828083 2.423247 34 1 0 0.817146 6.480063 4.671922 35 1 0 -0.478113 10.459444 4.598607 36 1 0 3.666280 8.391701 6.688356 37 1 0 0.375642 4.764102 9.314533 38 1 0 0.129682 5.471911 11.442256 39 1 0 -0.465101 6.421884 13.635025 40 1 0 1.111210 10.231496 12.420780 41 1 0 1.700143 9.271244 10.204420 42 1 0 5.297147 8.175414 4.815663 43 1 0 5.570585 6.422164 4.984047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112253 0.000000 3 F 5.953832 5.270192 0.000000 4 O 2.826490 4.942658 4.194626 0.000000 5 H 3.703297 5.101735 4.277247 0.977936 0.000000 6 N 7.602594 7.052741 3.897202 4.840786 4.145918 7 N 5.592668 6.029006 3.900150 2.769933 1.967384 8 N 5.643798 6.201099 2.868577 2.964408 2.541826 9 N 2.567460 5.643255 5.407085 4.190421 5.146712 10 N 9.355784 11.770556 12.387412 11.734196 12.703512 11 C 6.842165 6.555166 4.342342 4.042413 3.195045 12 C 6.908967 6.812633 2.884153 4.267886 3.794775 13 C 4.692576 6.144587 2.742945 2.420913 2.509731 14 C 3.351292 4.913548 2.964287 1.379839 1.912909 15 C 3.667636 3.697909 2.426223 2.479655 2.926359 16 C 3.523852 2.337929 3.592550 2.812046 3.148298 17 C 4.617837 1.340022 3.980752 4.139318 4.371346 18 C 5.543531 2.408859 3.569429 5.052776 5.326693 19 C 5.744553 3.562578 2.348675 4.833861 5.081971 20 C 5.089452 4.065923 1.350425 3.788189 4.037801 21 C 2.868373 4.858455 3.288620 2.400802 3.209483 22 C 1.744174 4.999317 4.712312 2.897177 3.853340 23 C 1.714775 5.954471 7.091463 4.492179 5.400953 24 C 2.544417 6.146464 6.716265 4.925185 5.887645 25 C 3.990230 7.182970 7.785296 6.380156 7.346532 26 C 4.704321 8.089406 9.119756 7.339847 8.292427 27 C 6.080250 9.177575 10.174704 8.674904 9.634586 28 C 6.766690 9.455629 10.072795 9.149873 10.118666 29 C 6.301427 8.704102 8.889771 8.409582 9.369488 30 C 4.984754 7.548720 7.666215 7.024836 7.983353 31 C 8.200716 10.722286 11.340047 10.581035 11.550205 32 H 7.354836 6.835024 5.306962 4.623997 3.686047 33 H 7.408491 7.280946 2.642580 4.951457 4.633563 34 H 2.936993 2.589582 4.465021 2.443225 2.779188 35 H 6.136109 2.692287 4.500850 6.010126 6.339615 36 H 3.746818 5.601276 3.116889 3.330628 4.068870 37 H 2.446051 6.533555 8.118544 5.261446 6.111881 38 H 4.425860 8.117077 9.443316 7.187498 8.107181 39 H 6.780265 9.957299 11.188812 9.467453 10.414288 40 H 7.129253 9.171260 9.043699 9.033760 9.976887 41 H 4.917610 7.102922 6.743047 6.579453 7.510874 42 H 5.280171 6.503236 2.252751 3.356008 3.545013 43 H 4.721296 6.969850 3.798685 2.592770 2.713644 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191556 6.625315 6.143147 0.000000 10 N 15.696495 14.238038 13.665319 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825897 15.431800 12 C 1.320307 2.198975 1.342515 7.193069 14.599733 13 C 3.609721 2.430431 1.454067 4.890227 12.328705 14 C 4.486776 2.878884 2.439497 3.775194 11.375810 15 C 4.932722 3.739833 3.278187 3.614380 11.002029 16 C 5.573207 4.243727 4.211432 4.033134 11.154385 17 C 6.168693 5.200783 5.147014 4.821832 11.390776 18 C 6.430733 5.864758 5.509539 5.078081 11.243657 19 C 5.634053 5.317244 4.700943 5.040549 11.475506 20 C 4.720117 4.224960 3.485169 4.550511 11.526652 21 C 5.786139 4.343548 3.762439 2.408758 9.953242 22 C 7.089321 5.400163 5.043944 1.299906 8.874803 23 C 9.189630 7.251920 7.174480 2.307116 7.768521 24 C 9.305710 7.567686 7.248336 1.377382 6.864561 25 C 10.635752 8.980246 8.574618 2.458834 5.389678 26 C 11.809485 10.034759 9.735145 3.739948 4.831830 27 C 13.046383 11.337753 10.970670 4.878394 3.509033 28 C 13.225870 11.690129 11.177759 5.072475 2.596079 29 C 12.198198 10.808182 10.191492 4.224909 3.510808 30 C 10.868734 9.434227 8.851286 2.839336 4.834512 31 C 14.589284 13.099453 12.550524 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585215 16.197262 33 H 2.150605 3.226506 2.129979 7.328407 14.507507 34 H 5.889069 4.236619 4.478616 4.134642 11.247753 35 H 7.478868 6.949326 6.586815 5.461120 10.934929 36 H 6.036508 4.890832 4.041388 2.560455 9.708408 37 H 10.047036 8.027628 8.066674 3.349926 7.732139 38 H 11.843432 9.940653 9.778032 4.093648 5.635822 39 H 13.956289 12.175508 11.873822 5.844470 3.485906 40 H 12.524024 11.290470 10.572937 4.860200 3.488904 41 H 10.093019 8.809668 8.125789 2.463758 5.654390 42 H 3.931490 3.305207 2.068721 4.940670 12.118877 43 H 4.149093 2.781705 2.084866 5.093282 12.399499 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539608 0.000000 14 C 4.066079 3.617344 1.516419 0.000000 15 C 4.671293 4.121604 2.677687 1.553807 0.000000 16 C 5.078923 5.054102 3.893848 2.587368 1.485177 17 C 5.808366 5.750537 4.987137 3.821165 2.457697 18 C 6.371744 5.878863 5.296744 4.361469 2.818460 19 C 5.794098 4.924876 4.472264 3.852108 2.412327 20 C 4.845221 3.857227 3.147829 2.661543 1.475362 21 C 5.491022 4.794362 2.596849 1.472674 1.574181 22 C 6.620951 6.175794 3.877815 2.617460 2.674384 23 C 8.505671 8.401149 6.079052 4.784818 4.870529 24 C 8.805695 8.377614 6.027107 4.829428 4.734178 25 C 10.207650 9.648533 7.301629 6.183460 5.979938 26 C 11.287382 10.867196 8.477671 7.327544 7.201731 27 C 12.582128 12.060244 9.680672 8.578651 8.381640 28 C 12.898045 12.167760 9.858986 8.844916 8.526647 29 C 11.974362 11.100951 8.875756 7.931910 7.532310 30 C 10.607893 9.796087 7.549404 6.561431 6.196440 31 C 14.299090 13.507584 11.220250 10.243108 9.890436 32 H 1.080202 3.134259 4.461994 4.885003 5.445679 33 H 3.149835 1.080281 2.876449 4.058182 4.417580 34 H 5.159952 5.480433 4.171696 2.768436 2.226750 35 H 7.443091 6.928818 6.316725 5.341897 3.790606 36 H 5.964058 4.894535 2.761019 2.186141 2.209845 37 H 9.275507 9.323649 7.023605 5.725048 5.841747 38 H 11.207812 10.977167 8.574265 7.378789 7.371846 39 H 13.433113 12.999479 10.595739 9.473747 9.323057 40 H 12.410242 11.385719 9.264090 8.416702 7.935236 41 H 9.934274 8.985809 6.838212 5.935280 5.485159 42 H 4.143920 2.666089 1.087416 2.175393 2.895817 43 H 3.893046 3.176955 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745521 2.359607 1.341824 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636849 3.726711 4.044286 3.615652 2.649893 22 C 3.096314 4.133894 4.643012 4.572932 3.880845 23 C 4.720903 5.567083 6.299795 6.603900 6.139703 24 C 4.842322 5.577539 5.999992 6.180765 5.786181 25 C 6.106178 6.669263 6.902889 7.108074 6.858668 26 C 7.185406 7.738171 8.085888 8.398491 8.166546 27 C 8.395159 8.845856 9.060552 9.374154 9.232086 28 C 8.671338 9.023227 9.011965 9.237255 9.179283 29 C 7.811058 8.135669 7.976683 8.089814 8.045889 30 C 6.495221 6.917449 6.854021 6.941786 6.802584 31 C 10.039981 10.321345 10.227099 10.456814 10.465236 32 H 5.615910 6.274328 6.965819 6.538015 5.694157 33 H 5.520051 6.125479 6.004323 4.883125 3.866455 34 H 1.082884 2.109482 3.402504 3.827954 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330568 36 H 3.478974 4.380941 4.358140 3.684002 2.728037 37 H 5.538265 6.326241 7.149083 7.560655 7.142142 38 H 7.237568 7.865302 8.396895 8.771656 8.476541 39 H 9.261877 9.714681 10.001593 10.371864 10.229778 40 H 8.306388 8.542951 8.202900 8.235176 8.266150 41 H 5.937016 6.333129 6.118841 6.072961 5.935554 42 H 4.305256 5.242187 5.253396 4.230484 2.932723 43 H 4.676236 5.872496 6.281184 5.509593 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586779 2.540218 1.475023 0.000000 26 C 6.096942 4.721642 3.025051 2.507421 1.400789 27 C 7.281527 5.973492 4.408038 3.778606 2.421870 28 C 7.448666 6.305939 5.209631 4.268498 2.793600 29 C 6.486121 5.516508 4.953228 3.763932 2.421399 30 C 5.124792 4.130411 3.771743 2.484811 1.400264 31 C 8.829763 7.726979 6.623926 5.706903 4.232017 32 H 6.321308 7.339930 9.052543 9.476334 10.909271 33 H 4.999051 6.449841 8.782951 8.594978 9.769441 34 H 2.969139 3.077017 4.280065 4.703073 6.054291 35 H 4.841395 5.243128 6.652495 6.263843 6.981052 36 H 1.085548 2.129266 4.483626 3.906540 4.937327 37 H 4.931063 3.482312 1.080016 2.211309 2.944226 38 H 6.291860 4.839880 2.725613 2.734132 2.161298 39 H 8.227173 6.869161 5.071899 4.655413 3.406644 40 H 6.949093 6.155185 5.896398 4.634514 3.406246 41 H 4.466430 3.729713 4.035396 2.673208 2.145416 42 H 2.752653 4.145294 6.481078 6.199359 7.341292 43 H 3.076891 4.101364 6.080548 6.111895 7.380171 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414728 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926648 13.249841 13.639912 12.770324 11.392991 33 H 11.046704 12.169654 12.156908 11.016194 9.766998 34 H 6.987723 8.268390 8.716411 7.998921 6.666724 35 H 8.113780 8.972433 8.842468 7.824573 6.827713 36 H 6.255981 7.319338 7.302883 6.216854 4.927132 37 H 2.915000 4.248628 5.283833 5.309265 4.310821 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395478 2.149288 1.083499 42 H 8.599516 9.712807 9.737409 8.652841 7.386896 43 H 8.469164 9.681053 9.932957 9.029717 7.719409 31 32 33 34 35 31 C 0.000000 32 H 15.055169 0.000000 33 H 13.448014 4.165316 0.000000 34 H 10.114861 5.563440 6.090501 0.000000 35 H 9.972463 8.010254 6.995523 4.185516 0.000000 36 H 8.621947 6.890958 4.865845 3.979689 5.081201 37 H 6.626605 9.742622 9.760779 4.969234 7.443506 38 H 4.587934 11.772319 11.255426 6.879418 8.490020 39 H 2.672046 14.060924 13.148004 9.054543 9.897420 40 H 2.673183 13.251737 11.202776 8.614204 7.985255 41 H 4.603185 10.767606 8.885492 6.259305 6.130396 42 H 11.044848 5.193443 2.568810 4.792211 6.214300 43 H 11.292359 4.797407 3.536036 4.764028 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605472 2.255813 0.000000 39 H 8.318936 4.703375 2.462611 0.000000 40 H 6.540177 6.331052 4.957273 4.297940 0.000000 41 H 4.123347 4.781269 4.293427 4.957437 2.486198 42 H 2.492686 7.489866 8.827420 10.679865 8.921174 43 H 3.226473 6.963456 8.497934 10.548409 9.471116 41 42 43 41 H 0.000000 42 H 6.570995 0.000000 43 H 7.095764 1.782416 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): 0.3255872 0.0636694 0.0617264 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 2864.6320039848 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000031 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3141 2950. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2837 1759. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 4 cycles NFock= 4 Conv=0.37D-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 0.000001727 -0.000000409 -0.000000127 2 9 -0.000000649 -0.000002196 0.000000389 3 9 -0.000001844 0.000001332 -0.000000128 4 8 0.000001185 0.000000679 -0.000000055 5 1 0.000001191 0.000000905 -0.000000292 6 7 -0.000000669 0.000002376 -0.000000348 7 7 0.000000573 0.000001727 -0.000000315 8 7 -0.000000210 0.000002019 -0.000000279 9 7 0.000000169 -0.000000224 0.000000252 10 7 -0.000000274 -0.000002067 0.000000455 11 6 0.000000376 0.000002098 -0.000000396 12 6 -0.000000671 0.000002571 -0.000000482 13 6 0.000000023 0.000002043 -0.000000262 14 6 0.000000225 0.000001031 -0.000000327 15 6 -0.000000730 0.000000241 0.000000012 16 6 -0.000000251 -0.000000624 0.000000096 17 6 -0.000000672 -0.000001496 0.000000324 18 6 -0.000002080 -0.000001184 0.000000290 19 6 -0.000002174 -0.000000281 0.000000167 20 6 -0.000001336 0.000000410 0.000000025 21 6 -0.000000032 0.000000650 -0.000000175 22 6 0.000000393 -0.000000035 -0.000000138 23 6 0.000001650 -0.000000806 0.000000178 24 6 0.000000860 -0.000000610 0.000000110 25 6 0.000000660 -0.000001023 0.000000092 26 6 0.000001382 -0.000001428 0.000000085 27 6 0.000001113 -0.000001875 0.000000219 28 6 0.000000178 -0.000001538 0.000000252 29 6 -0.000000500 -0.000001075 0.000000057 30 6 -0.000000343 -0.000000904 0.000000139 31 6 -0.000000076 -0.000001891 0.000000263 32 1 0.000000695 0.000001800 -0.000000263 33 1 -0.000001393 0.000002887 -0.000000398 34 1 0.000000529 -0.000000768 0.000000102 35 1 -0.000002300 -0.000001758 0.000000420 36 1 -0.000000558 0.000001103 -0.000000107 37 1 0.000002282 -0.000001364 0.000000097 38 1 0.000002088 -0.000001629 0.000000182 39 1 0.000001638 -0.000002148 0.000000301 40 1 -0.000001257 -0.000000932 0.000000224 41 1 -0.000000862 -0.000000452 0.000000155 42 1 -0.000000665 0.000002328 -0.000000360 43 1 0.000000611 0.000002518 -0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002887 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 0.000000267 RMS 0.000000062 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 31 DE= 3.09D-11 DEPred=-1.00D-11 R=-3.08D+00 Trust test=-3.08D+00 RLast= 6.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00154 0.00245 0.00499 0.01044 0.01121 Eigenvalues --- 0.01385 0.01523 0.01542 0.01762 0.01792 Eigenvalues --- 0.01798 0.01892 0.01900 0.02046 0.02077 Eigenvalues --- 0.02098 0.02145 0.02151 0.02180 0.02185 Eigenvalues --- 0.02205 0.02213 0.02218 0.02346 0.02391 Eigenvalues --- 0.02480 0.02511 0.02535 0.02567 0.02627 Eigenvalues --- 0.03030 0.03296 0.04577 0.05245 0.05724 Eigenvalues --- 0.05785 0.05895 0.06249 0.07083 0.07561 Eigenvalues --- 0.08298 0.08905 0.09203 0.11101 0.12820 Eigenvalues --- 0.13102 0.14696 0.15683 0.15919 0.15944 Eigenvalues --- 0.15994 0.16001 0.16007 0.16017 0.16126 Eigenvalues --- 0.16409 0.17316 0.17750 0.20333 0.20943 Eigenvalues --- 0.21984 0.22280 0.22678 0.22934 0.23481 Eigenvalues --- 0.23746 0.23999 0.24365 0.24624 0.24754 Eigenvalues --- 0.25007 0.25326 0.25958 0.26147 0.28238 Eigenvalues --- 0.29353 0.29866 0.31007 0.31325 0.32881 Eigenvalues --- 0.33173 0.33501 0.34286 0.34443 0.34884 Eigenvalues --- 0.34982 0.35120 0.35222 0.35302 0.35384 Eigenvalues --- 0.35424 0.35453 0.35576 0.35668 0.35888 Eigenvalues --- 0.35949 0.36088 0.37325 0.39967 0.42014 Eigenvalues --- 0.42481 0.43555 0.45745 0.45925 0.46220 Eigenvalues --- 0.46729 0.47720 0.48394 0.49037 0.49326 Eigenvalues --- 0.50617 0.51587 0.51812 0.52494 0.53999 Eigenvalues --- 0.55011 0.56015 0.56835 0.58667 0.61812 Eigenvalues --- 0.64446 0.67169 1.29590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-8.45390344D-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: 0.31779 0.68221 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 0.00000 3.29601 R2 3.24046 0.00000 -0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 -0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 0.00000 2.55193 R5 1.84803 0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 0.00000 2.55942 R8 2.49502 -0.00000 -0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 0.00000 2.55234 R10 2.49668 0.00000 -0.00000 0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 -0.00000 0.00000 2.53699 R12 2.74779 -0.00000 -0.00000 0.00000 -0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 -0.00000 -0.00000 0.00000 -0.00000 2.60288 R15 2.18766 0.00000 0.00000 -0.00000 0.00000 2.18766 R16 2.04129 -0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R18 2.86562 -0.00000 -0.00000 0.00000 -0.00000 2.86562 R19 2.05492 0.00000 -0.00000 0.00000 -0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 0.00000 2.06688 R21 2.93627 0.00000 0.00000 -0.00000 0.00000 2.93627 R22 2.78295 -0.00000 -0.00000 0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 -0.00000 0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 -0.00000 0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 -0.00000 0.00000 2.97477 R26 2.54359 -0.00000 -0.00000 0.00000 -0.00000 2.54359 R27 2.04635 -0.00000 -0.00000 0.00000 -0.00000 2.04635 R28 2.75267 0.00000 -0.00000 0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 -0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 0.00000 0.00000 -0.00000 0.00000 2.51083 R32 2.79206 0.00000 -0.00000 0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 -0.00000 0.00000 2.05139 R34 2.58511 -0.00000 -0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 -0.00000 -0.00000 0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 -0.00000 0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 -0.00000 0.00000 -0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 0.00000 2.61854 R40 2.04987 -0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 0.00000 -0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 -0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 -0.00000 0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 0.00000 0.00000 -0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 -0.00000 -0.00000 0.00000 -0.00000 1.55228 A2 1.87132 -0.00000 0.00000 -0.00000 0.00000 1.87132 A3 1.79418 0.00000 -0.00000 0.00000 0.00000 1.79418 A4 1.79374 -0.00000 -0.00000 0.00000 -0.00000 1.79374 A5 1.91066 -0.00000 -0.00000 0.00000 0.00000 1.91066 A6 2.09573 0.00000 -0.00000 0.00000 -0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 0.00000 2.27677 A8 1.95007 -0.00000 -0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 0.00000 0.00000 -0.00000 0.00000 2.00048 A10 2.15810 -0.00000 -0.00000 0.00000 -0.00000 2.15810 A11 2.12460 -0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 -0.00000 0.00000 2.21575 A14 2.14170 0.00000 -0.00000 0.00000 0.00000 2.14170 A15 1.92687 -0.00000 -0.00000 0.00000 -0.00000 1.92687 A16 1.88682 0.00000 0.00000 -0.00000 0.00000 1.88682 A17 1.90258 0.00000 -0.00000 0.00000 -0.00000 1.90258 A18 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 -0.00000 0.00000 -0.00000 0.00000 1.91302 A21 1.97799 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.14171 D1 0.01086 -0.00000 -0.00000 -0.00000 -0.00000 0.01086 D2 3.14041 -0.00000 -0.00000 0.00000 -0.00000 3.14041 D3 -0.01220 0.00000 0.00000 -0.00000 -0.00000 -0.01220 D4 3.12469 0.00000 -0.00000 -0.00000 -0.00000 3.12469 D5 -0.87621 -0.00000 0.00000 -0.00000 0.00000 -0.87621 D6 1.67598 -0.00000 0.00000 -0.00000 0.00000 1.67598 D7 2.89629 -0.00000 0.00000 -0.00000 0.00000 2.89629 D8 -0.00765 0.00000 -0.00000 0.00000 -0.00000 -0.00765 D9 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13396 D10 0.00700 -0.00000 0.00000 -0.00000 0.00000 0.00700 D11 -3.12491 -0.00000 0.00000 -0.00000 0.00000 -3.12491 D12 -0.00034 -0.00000 0.00000 -0.00000 0.00000 -0.00034 D13 3.13386 -0.00000 -0.00000 0.00000 0.00000 3.13386 D14 0.00506 -0.00000 0.00000 -0.00000 0.00000 0.00506 D15 -3.13656 0.00000 -0.00000 0.00000 -0.00000 -3.13656 D16 -0.00445 0.00000 -0.00000 0.00000 -0.00000 -0.00445 D17 3.12794 0.00000 -0.00000 0.00000 -0.00000 3.12794 D18 -3.13764 0.00000 0.00000 -0.00000 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3.08463 D55 -2.44612 0.00000 -0.00000 0.00000 -0.00000 -2.44612 D56 0.53763 0.00000 -0.00000 0.00000 -0.00000 0.53763 D57 1.27399 -0.00000 -0.00000 0.00000 -0.00000 1.27399 D58 -2.02545 -0.00000 -0.00000 0.00000 -0.00000 -2.02545 D59 -0.19238 0.00000 -0.00000 0.00000 0.00000 -0.19238 D60 -2.54930 0.00000 -0.00000 0.00000 0.00000 -2.54930 D61 2.32753 0.00000 -0.00000 0.00000 0.00000 2.32753 D62 -0.02939 0.00000 -0.00000 0.00000 0.00000 -0.02939 D63 3.13785 -0.00000 -0.00000 -0.00000 -0.00000 3.13785 D64 -0.20508 -0.00000 -0.00000 0.00000 -0.00000 -0.20508 D65 -0.01840 -0.00000 0.00000 -0.00000 0.00000 -0.01840 D66 2.92186 -0.00000 -0.00000 0.00000 -0.00000 2.92186 D67 -2.82269 -0.00000 -0.00000 0.00000 -0.00000 -2.82269 D68 0.53623 0.00000 -0.00000 0.00000 -0.00000 0.53623 D69 0.51590 0.00000 0.00000 -0.00000 0.00000 0.51590 D70 -2.40836 0.00000 -0.00000 0.00000 -0.00000 -2.40836 D71 -0.28212 0.00000 -0.00000 0.00000 -0.00000 -0.28212 D72 2.62557 0.00000 0.00000 -0.00000 0.00000 2.62557 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0.00000 0.00000 0.00000 0.00748 D92 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12393 D93 3.13492 -0.00000 -0.00000 -0.00000 -0.00000 3.13492 D94 -0.00544 0.00000 0.00000 -0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 -0.00000 -0.00000 -0.00000 -0.00599 D96 3.13684 0.00000 -0.00000 -0.00000 -0.00000 3.13684 D97 -0.00384 0.00000 0.00000 -0.00000 0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 -0.00000 0.00000 -3.14051 D99 3.12770 -0.00000 -0.00000 -0.00000 -0.00000 3.12770 D100 -0.00897 -0.00000 -0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 -0.00000 0.00000 -0.00000 -0.00136 D102 -3.14007 -0.00000 -0.00000 0.00000 0.00000 -3.14007 D103 3.13534 -0.00000 -0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 -0.00000 -0.00000 -0.00000 -0.00336 D105 0.00282 -0.00000 -0.00000 0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 -0.00000 0.00000 -3.14003 D107 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 -0.00000 0.00000 0.00000 0.00091 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 0.000013 0.000004 NO Predicted change in Energy=-1.886441D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582902 5.331201 7.264148 2 9 0 -1.126002 7.964907 3.820225 3 9 0 3.877088 9.621376 3.832061 4 8 0 3.100071 5.639935 4.899424 5 1 0 3.275092 5.388969 3.970585 6 7 0 5.296541 7.400562 0.961288 7 7 0 4.416037 5.999736 2.488760 8 7 0 4.967716 7.072062 3.097029 9 7 0 2.037251 7.549117 8.475043 10 7 0 -0.334694 9.377316 15.478918 11 6 0 4.635395 6.244789 1.209162 12 6 0 5.483587 7.895723 2.170850 13 6 0 4.926133 7.189525 4.545748 14 6 0 3.519086 6.945289 5.055739 15 6 0 2.407026 8.020743 4.910693 16 6 0 1.047494 7.532782 4.565272 17 6 0 0.103310 8.392302 4.139260 18 6 0 0.339747 9.824178 4.264398 19 6 0 1.628851 10.191341 4.201985 20 6 0 2.656117 9.361246 4.347047 21 6 0 3.043501 7.598261 6.287086 22 6 0 2.260655 6.935970 7.350812 23 6 0 0.956803 5.544706 8.846194 24 6 0 1.298779 6.773331 9.341067 25 6 0 0.947368 7.316159 10.666790 26 6 0 0.338570 6.517221 11.643146 27 6 0 0.005134 7.043004 12.881070 28 6 0 0.283823 8.385920 13.160687 29 6 0 0.897047 9.192513 12.196474 30 6 0 1.225105 8.656915 10.960007 31 6 0 -0.058797 8.935572 14.445030 32 1 0 4.306305 5.565833 0.436146 33 1 0 5.967337 8.828078 2.423250 34 1 0 0.817143 6.480070 4.671918 35 1 0 -0.478104 10.459455 4.598599 36 1 0 3.666279 8.391700 6.688357 37 1 0 0.375634 4.764105 9.314531 38 1 0 0.129722 5.471899 11.442270 39 1 0 -0.465061 6.421870 13.635040 40 1 0 1.111172 10.231505 12.420768 41 1 0 1.700105 9.271255 10.204406 42 1 0 5.297150 8.175407 4.815666 43 1 0 5.570581 6.422155 4.984048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112257 0.000000 3 F 5.953831 5.270193 0.000000 4 O 2.826488 4.942657 4.194627 0.000000 5 H 3.703296 5.101734 4.277249 0.977936 0.000000 6 N 7.602592 7.052734 3.897203 4.840785 4.145917 7 N 5.592667 6.029004 3.900153 2.769933 1.967384 8 N 5.643796 6.201096 2.868578 2.964408 2.541826 9 N 2.567461 5.643260 5.407083 4.190420 5.146712 10 N 9.355783 11.770565 12.387411 11.734195 12.703511 11 C 6.842164 6.555162 4.342345 4.042413 3.195044 12 C 6.908964 6.812627 2.884153 4.267885 3.794774 13 C 4.692575 6.144586 2.742945 2.420913 2.509731 14 C 3.351292 4.913548 2.964286 1.379840 1.912910 15 C 3.667637 3.697909 2.426222 2.479654 2.926359 16 C 3.523854 2.337929 3.592551 2.812046 3.148298 17 C 4.617841 1.340022 3.980752 4.139318 4.371346 18 C 5.543534 2.408858 3.569429 5.052775 5.326693 19 C 5.744555 3.562579 2.348675 4.833861 5.081972 20 C 5.089453 4.065923 1.350425 3.788189 4.037802 21 C 2.868373 4.858455 3.288618 2.400801 3.209483 22 C 1.744174 4.999320 4.712310 2.897176 3.853340 23 C 1.714775 5.954479 7.091462 4.492178 5.400952 24 C 2.544417 6.146472 6.716263 4.925184 5.887644 25 C 3.990230 7.182979 7.785294 6.380154 7.346531 26 C 4.704320 8.089429 9.119755 7.339844 8.292425 27 C 6.080250 9.177597 10.174704 8.674901 9.634584 28 C 6.766690 9.455638 10.072794 9.149872 10.118665 29 C 6.301427 8.704097 8.889769 8.409582 9.369488 30 C 4.984753 7.548713 7.666213 7.024837 7.983354 31 C 8.200716 10.722295 11.340046 10.581033 11.550204 32 H 7.354834 6.835020 5.306967 4.623997 3.686047 33 H 7.408489 7.280938 2.642576 4.951455 4.633562 34 H 2.936995 2.589582 4.465022 2.443225 2.779188 35 H 6.136113 2.692287 4.500850 6.010126 6.339615 36 H 3.746818 5.601276 3.116885 3.330628 4.068870 37 H 2.446051 6.533563 8.118543 5.261445 6.111880 38 H 4.425860 8.117112 9.443315 7.187492 8.107177 39 H 6.780265 9.957329 11.188812 9.467449 10.414285 40 H 7.129252 9.171246 9.043696 9.033762 9.976888 41 H 4.917609 7.102901 6.743043 6.579455 7.510876 42 H 5.280171 6.503237 2.252750 3.356008 3.545013 43 H 4.721294 6.969849 3.798685 2.592769 2.713641 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350639 0.000000 9 N 8.191554 6.625315 6.143146 0.000000 10 N 15.696495 14.238037 13.665318 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431800 12 C 1.320307 2.198976 1.342515 7.193067 14.599732 13 C 3.609721 2.430431 1.454067 4.890227 12.328705 14 C 4.486774 2.878884 2.439497 3.775194 11.375810 15 C 4.932719 3.739833 3.278186 3.614382 11.002032 16 C 5.573202 4.243727 4.211430 4.033137 11.154390 17 C 6.168687 5.200782 5.147012 4.821836 11.390783 18 C 6.430727 5.864758 5.509536 5.078085 11.243665 19 C 5.634049 5.317245 4.700942 5.040552 11.475512 20 C 4.720115 4.224962 3.485169 4.550512 11.526654 21 C 5.786138 4.343549 3.762439 2.408758 9.953242 22 C 7.089320 5.400162 5.043943 1.299906 8.874803 23 C 9.189628 7.251919 7.174478 2.307116 7.768520 24 C 9.305709 7.567685 7.248334 1.377382 6.864560 25 C 10.635751 8.980246 8.574617 2.458834 5.389678 26 C 11.809481 10.034755 9.735140 3.739946 4.831830 27 C 13.046380 11.337751 10.970666 4.878393 3.509033 28 C 13.225869 11.690128 11.177758 5.072475 2.596079 29 C 12.198199 10.808184 10.191495 4.224910 3.510808 30 C 10.868734 9.434229 8.851289 2.839338 4.834512 31 C 14.589284 13.099453 12.550523 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585214 16.197261 33 H 2.150605 3.226506 2.129979 7.328405 14.507506 34 H 5.889065 4.236619 4.478614 4.134645 11.247756 35 H 7.478862 6.949326 6.586813 5.461126 10.934941 36 H 6.036507 4.890832 4.041388 2.560455 9.708409 37 H 10.047034 8.027627 8.066673 3.349925 7.732137 38 H 11.843426 9.940647 9.778024 4.093646 5.635823 39 H 13.956285 12.175504 11.873816 5.844469 3.485906 40 H 12.524026 11.290473 10.572943 4.860202 3.488904 41 H 10.093021 8.809672 8.125795 2.463761 5.654390 42 H 3.931490 3.305207 2.068721 4.940670 12.118878 43 H 4.149093 2.781703 2.084865 5.093282 12.399498 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539608 0.000000 14 C 4.066079 3.617343 1.516419 0.000000 15 C 4.671292 4.121601 2.677687 1.553807 0.000000 16 C 5.078921 5.054098 3.893848 2.587367 1.485177 17 C 5.808363 5.750531 4.987136 3.821165 2.457697 18 C 6.371741 5.878858 5.296744 4.361469 2.818460 19 C 5.794098 4.924872 4.472264 3.852109 2.412327 20 C 4.845221 3.857224 3.147830 2.661543 1.475362 21 C 5.491021 4.794361 2.596849 1.472674 1.574181 22 C 6.620950 6.175792 3.877815 2.617459 2.674385 23 C 8.505669 8.401147 6.079050 4.784817 4.870531 24 C 8.805694 8.377612 6.027106 4.829428 4.734180 25 C 10.207649 9.648532 7.301628 6.183460 5.979940 26 C 11.287380 10.867191 8.477664 7.327541 7.201736 27 C 12.582126 12.060240 9.680667 8.578649 8.381645 28 C 12.898045 12.167758 9.858985 8.844915 8.526649 29 C 11.974362 11.100953 8.875761 7.931911 7.532310 30 C 10.607893 9.796089 7.549408 6.561432 6.196438 31 C 14.299089 13.507583 11.220250 10.243108 9.890439 32 H 1.080202 3.134259 4.461994 4.885003 5.445679 33 H 3.149835 1.080281 2.876449 4.058180 4.417576 34 H 5.159950 5.480429 4.171696 2.768436 2.226750 35 H 7.443088 6.928813 6.316725 5.341897 3.790606 36 H 5.964057 4.894534 2.761020 2.186141 2.209845 37 H 9.275505 9.323647 7.023603 5.725047 5.841749 38 H 11.207807 10.977159 8.574254 7.378784 7.371853 39 H 13.433111 12.999473 10.595731 9.473743 9.323064 40 H 12.410244 11.385723 9.264098 8.416705 7.935233 41 H 9.934276 8.985814 6.838222 5.935283 5.485154 42 H 4.143920 2.666089 1.087416 2.175393 2.895818 43 H 3.893044 3.176956 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456650 0.000000 19 C 2.745522 2.359608 1.341825 0.000000 20 C 2.445112 2.738403 2.363621 1.328675 0.000000 21 C 2.636849 3.726712 4.044287 3.615653 2.649893 22 C 3.096316 4.133897 4.643014 4.572934 3.880845 23 C 4.720907 5.567089 6.299801 6.603904 6.139705 24 C 4.842326 5.577545 5.999998 6.180769 5.786183 25 C 6.106182 6.669270 6.902896 7.108080 6.858670 26 C 7.185418 7.738190 8.085906 8.398504 8.166552 27 C 8.395170 8.845874 9.060570 9.374167 9.232091 28 C 8.671343 9.023234 9.011973 9.237261 9.179286 29 C 7.811055 8.135666 7.976679 8.089812 8.045888 30 C 6.495217 6.917444 6.854016 6.941782 6.802582 31 C 10.039986 10.321352 10.227107 10.456820 10.465239 32 H 5.615908 6.274325 6.965817 6.538015 5.694158 33 H 5.520046 6.125471 6.004316 4.883118 3.866450 34 H 1.082884 2.109482 3.402504 3.827955 3.433445 35 H 3.300602 2.195940 1.088186 2.160659 3.330568 36 H 3.478974 4.380940 4.358140 3.684002 2.728035 37 H 5.538269 6.326247 7.149088 7.560660 7.142143 38 H 7.237585 7.865329 8.396921 8.771674 8.476549 39 H 9.261892 9.714705 10.001617 10.371881 10.229785 40 H 8.306381 8.542939 8.202888 8.235168 8.266146 41 H 5.937004 6.333112 6.118823 6.072948 5.935547 42 H 4.305257 5.242188 5.253397 4.230486 2.932724 43 H 4.676236 5.872495 6.281184 5.509594 4.187855 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540218 1.475023 0.000000 26 C 6.096940 4.721641 3.025052 2.507421 1.400788 27 C 7.281526 5.973491 4.408038 3.778606 2.421870 28 C 7.448666 6.305939 5.209630 4.268498 2.793600 29 C 6.486123 5.516508 4.953226 3.763932 2.421399 30 C 5.124793 4.130412 3.771742 2.484810 1.400264 31 C 8.829763 7.726979 6.623925 5.706903 4.232017 32 H 6.321308 7.339929 9.052542 9.476333 10.909270 33 H 4.999049 6.449839 8.782949 8.594976 9.769439 34 H 2.969139 3.077018 4.280069 4.703076 6.054295 35 H 4.841397 5.243131 6.652502 6.263851 6.981061 36 H 1.085548 2.129266 4.483626 3.906539 4.937327 37 H 4.931063 3.482312 1.080016 2.211309 2.944225 38 H 6.291856 4.839878 2.725615 2.734131 2.161298 39 H 8.227171 6.869160 5.071900 4.655412 3.406644 40 H 6.949095 6.155186 5.896397 4.634514 3.406246 41 H 4.466433 3.729715 4.035394 2.673208 2.145416 42 H 2.752654 4.145294 6.481076 6.199358 7.341291 43 H 3.076892 4.101364 6.080546 6.111893 7.380169 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414728 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926647 13.249839 13.639912 12.770324 11.392991 33 H 11.046699 12.169649 12.156907 11.016196 9.766999 34 H 6.987734 8.268400 8.716415 7.998918 6.666720 35 H 8.113803 8.972457 8.842478 7.824570 6.827707 36 H 6.255978 7.319335 7.302883 6.216857 4.927136 37 H 2.915001 4.248629 5.283832 5.309262 4.310818 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395478 2.149288 1.083499 42 H 8.599510 9.712801 9.737409 8.652846 7.386902 43 H 8.469153 9.681044 9.932956 9.029723 7.719417 31 32 33 34 35 31 C 0.000000 32 H 15.055168 0.000000 33 H 13.448013 4.165316 0.000000 34 H 10.114864 5.563438 6.090496 0.000000 35 H 9.972474 8.010251 6.995516 4.185516 0.000000 36 H 8.621947 6.890958 4.865843 3.979689 5.081202 37 H 6.626604 9.742621 9.760777 4.969238 7.443513 38 H 4.587934 11.772317 11.255417 6.879435 8.490053 39 H 2.672046 14.060923 13.147997 9.054557 9.897451 40 H 2.673183 13.251737 11.202781 8.614197 7.985241 41 H 4.603185 10.767606 8.885498 6.259294 6.130374 42 H 11.044848 5.193443 2.568810 4.792211 6.214302 43 H 11.292358 4.797405 3.536038 4.764027 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605465 2.255818 0.000000 39 H 8.318931 4.703377 2.462611 0.000000 40 H 6.540183 6.331049 4.957273 4.297940 0.000000 41 H 4.123356 4.781265 4.293427 4.957438 2.486198 42 H 2.492688 7.489865 8.827409 10.679856 8.921184 43 H 3.226475 6.963454 8.497916 10.548395 9.471129 41 42 43 41 H 0.000000 42 H 6.571007 0.000000 43 H 7.095780 1.782416 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): 0.3255871 0.0636694 0.0617263 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 2864.6319546506 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000019 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2480 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2289 1833. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001708 -0.000000386 -0.000000053 2 9 -0.000000597 -0.000002192 0.000000411 3 9 -0.000001809 0.000001318 -0.000000162 4 8 0.000001172 0.000000718 -0.000000019 5 1 0.000001195 0.000000930 -0.000000326 6 7 -0.000000662 0.000002415 -0.000000342 7 7 0.000000586 0.000001783 -0.000000271 8 7 -0.000000165 0.000002039 -0.000000382 9 7 0.000000205 -0.000000132 0.000000117 10 7 -0.000000255 -0.000002092 0.000000366 11 6 0.000000383 0.000002094 -0.000000451 12 6 -0.000000669 0.000002522 -0.000000429 13 6 0.000000017 0.000002046 -0.000000290 14 6 0.000000241 0.000000914 -0.000000262 15 6 -0.000000632 0.000000271 0.000000197 16 6 -0.000000233 -0.000000711 0.000000083 17 6 -0.000000835 -0.000001414 0.000000257 18 6 -0.000001964 -0.000000986 0.000000285 19 6 -0.000002314 -0.000000566 0.000000233 20 6 -0.000001357 0.000000609 -0.000000053 21 6 -0.000000074 0.000000695 -0.000000211 22 6 0.000000424 -0.000000030 -0.000000097 23 6 0.000001606 -0.000000936 0.000000148 24 6 0.000000899 -0.000000665 0.000000040 25 6 0.000000624 -0.000001030 0.000000123 26 6 0.000001306 -0.000001487 0.000000184 27 6 0.000001028 -0.000001976 0.000000129 28 6 0.000000198 -0.000001560 0.000000189 29 6 -0.000000400 -0.000001036 0.000000035 30 6 -0.000000284 -0.000000802 0.000000136 31 6 -0.000000138 -0.000001800 0.000000514 32 1 0.000000679 0.000001781 -0.000000280 33 1 -0.000001387 0.000002852 -0.000000410 34 1 0.000000520 -0.000000842 0.000000121 35 1 -0.000002278 -0.000001799 0.000000421 36 1 -0.000000565 0.000001054 -0.000000126 37 1 0.000002273 -0.000001345 0.000000093 38 1 0.000002044 -0.000001600 0.000000150 39 1 0.000001581 -0.000002122 0.000000294 40 1 -0.000001205 -0.000000933 0.000000256 41 1 -0.000000794 -0.000000469 0.000000165 42 1 -0.000000682 0.000002333 -0.000000365 43 1 0.000000610 0.000002539 -0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002852 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 0.000000227 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 32 DE= -2.77D-11 DEPred=-1.89D-11 R= 1.47D+00 Trust test= 1.47D+00 RLast= 4.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00211 0.00232 0.00478 0.01020 0.01116 Eigenvalues --- 0.01376 0.01512 0.01545 0.01757 0.01792 Eigenvalues --- 0.01802 0.01894 0.01897 0.02045 0.02077 Eigenvalues --- 0.02098 0.02145 0.02151 0.02180 0.02185 Eigenvalues --- 0.02205 0.02212 0.02218 0.02349 0.02383 Eigenvalues --- 0.02484 0.02511 0.02539 0.02568 0.02627 Eigenvalues --- 0.03048 0.03296 0.04593 0.05256 0.05719 Eigenvalues --- 0.05817 0.05885 0.06215 0.07071 0.07550 Eigenvalues --- 0.08275 0.08912 0.09196 0.11081 0.12898 Eigenvalues --- 0.13027 0.14547 0.15697 0.15919 0.15938 Eigenvalues --- 0.15994 0.16001 0.16007 0.16017 0.16126 Eigenvalues --- 0.16423 0.17276 0.17755 0.20339 0.20929 Eigenvalues --- 0.21980 0.22268 0.22664 0.22925 0.23481 Eigenvalues --- 0.23752 0.23981 0.24363 0.24624 0.24742 Eigenvalues --- 0.25008 0.25337 0.25943 0.26149 0.28161 Eigenvalues --- 0.29353 0.29863 0.30912 0.31307 0.32933 Eigenvalues --- 0.33188 0.33536 0.34294 0.34442 0.34871 Eigenvalues --- 0.34981 0.35121 0.35226 0.35297 0.35383 Eigenvalues --- 0.35424 0.35453 0.35574 0.35670 0.35887 Eigenvalues --- 0.35944 0.36087 0.37373 0.39963 0.42020 Eigenvalues --- 0.42480 0.43533 0.45738 0.45928 0.46150 Eigenvalues --- 0.46711 0.47728 0.48405 0.48969 0.49307 Eigenvalues --- 0.50610 0.51459 0.51833 0.52458 0.53902 Eigenvalues --- 0.54924 0.55901 0.56809 0.58642 0.61780 Eigenvalues --- 0.64469 0.67259 1.29599 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-3.20248273D-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= 2.10813507D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 -0.00000 0.00000 -0.00000 -0.00000 2.60288 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 -0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 -0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 -0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 -0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 -0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 -0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10533 0.00000 0.00000 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1.17345 D78 -1.98084 -0.00000 0.00000 0.00000 0.00000 -1.98084 D79 -2.75551 -0.00000 0.00000 -0.00000 -0.00000 -2.75551 D80 0.37338 -0.00000 0.00000 0.00000 0.00000 0.37338 D81 0.01167 0.00000 0.00000 -0.00000 -0.00000 0.01167 D82 -3.13820 0.00000 0.00000 0.00000 0.00000 -3.13820 D83 -3.12472 0.00000 0.00000 -0.00000 -0.00000 -3.12473 D84 0.00859 -0.00000 0.00000 -0.00000 -0.00000 0.00858 D85 -3.00742 -0.00000 0.00000 -0.00003 -0.00003 -3.00745 D86 0.13487 -0.00000 0.00000 -0.00003 -0.00003 0.13484 D87 0.14280 -0.00000 0.00000 -0.00003 -0.00003 0.14277 D88 -2.99809 -0.00000 0.00000 -0.00003 -0.00003 -2.99812 D89 -3.13341 0.00000 0.00000 -0.00000 -0.00000 -3.13342 D90 0.01836 0.00000 0.00000 -0.00000 -0.00000 0.01836 D91 0.00748 0.00000 0.00000 -0.00000 -0.00000 0.00748 D92 -3.12393 0.00000 0.00000 -0.00000 -0.00000 -3.12394 D93 3.13492 0.00000 0.00000 0.00000 0.00000 3.13492 D94 -0.00544 -0.00000 0.00000 0.00000 0.00000 -0.00544 D95 -0.00599 0.00000 0.00000 0.00000 0.00000 -0.00599 D96 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12770 -0.00000 0.00000 0.00000 0.00000 3.12770 D100 -0.00897 -0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.011064D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582912 5.331199 7.264149 2 9 0 -1.126010 7.964887 3.820243 3 9 0 3.877069 9.621375 3.832040 4 8 0 3.100082 5.639934 4.899425 5 1 0 3.275099 5.388970 3.970585 6 7 0 5.296550 7.400564 0.961286 7 7 0 4.416036 5.999745 2.488758 8 7 0 4.967719 7.072069 3.097027 9 7 0 2.037253 7.549118 8.475043 10 7 0 -0.334694 9.377321 15.478915 11 6 0 4.635398 6.244794 1.209160 12 6 0 5.483596 7.895725 2.170848 13 6 0 4.926134 7.189535 4.545745 14 6 0 3.519089 6.945291 5.055737 15 6 0 2.407024 8.020739 4.910693 16 6 0 1.047492 7.532771 4.565278 17 6 0 0.103302 8.392288 4.139273 18 6 0 0.339732 9.824165 4.264411 19 6 0 1.628834 10.191331 4.201989 20 6 0 2.656107 9.361243 4.347043 21 6 0 3.043503 7.598263 6.287085 22 6 0 2.260660 6.935970 7.350812 23 6 0 0.956810 5.544704 8.846195 24 6 0 1.298782 6.773331 9.341067 25 6 0 0.947369 7.316160 10.666788 26 6 0 0.338537 6.517232 11.643132 27 6 0 0.005100 7.043016 12.881055 28 6 0 0.283823 8.385923 13.160684 29 6 0 0.897081 9.192506 12.196485 30 6 0 1.225139 8.656906 10.960018 31 6 0 -0.058798 8.935576 14.445027 32 1 0 4.306307 5.565838 0.436145 33 1 0 5.967350 8.828079 2.423247 34 1 0 0.817148 6.480058 4.671922 35 1 0 -0.478119 10.459438 4.598620 36 1 0 3.666279 8.391703 6.688355 37 1 0 0.375644 4.764102 9.314533 38 1 0 0.129659 5.471918 11.442246 39 1 0 -0.465123 6.421891 13.635015 40 1 0 1.111232 10.231490 12.420787 41 1 0 1.700165 9.271238 10.204427 42 1 0 5.297142 8.175422 4.815660 43 1 0 5.570589 6.422173 4.984049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112246 0.000000 3 F 5.953834 5.270189 0.000000 4 O 2.826489 4.942660 4.194627 0.000000 5 H 3.703296 5.101735 4.277243 0.977936 0.000000 6 N 7.602596 7.052757 3.897199 4.840789 4.145920 7 N 5.592666 6.029006 3.900140 2.769931 1.967383 8 N 5.643798 6.201105 2.868575 2.964409 2.541828 9 N 2.567460 5.643249 5.407093 4.190421 5.146712 10 N 9.355784 11.770548 12.387422 11.734196 12.703512 11 C 6.842165 6.555173 4.342333 4.042414 3.195046 12 C 6.908969 6.812648 2.884156 4.267888 3.794777 13 C 4.692577 6.144589 2.742947 2.420914 2.509734 14 C 3.351292 4.913549 2.964289 1.379840 1.912909 15 C 3.667635 3.697909 2.426223 2.479655 2.926357 16 C 3.523848 2.337929 3.592549 2.812048 3.148297 17 C 4.617831 1.340022 3.980750 4.139320 4.371346 18 C 5.543525 2.408859 3.569429 5.052777 5.326693 19 C 5.744547 3.562577 2.348675 4.833860 5.081969 20 C 5.089451 4.065924 1.350424 3.788190 4.037799 21 C 2.868373 4.858453 3.288626 2.400802 3.209483 22 C 1.744174 4.999312 4.712317 2.897177 3.853340 23 C 1.714776 5.954462 7.091467 4.492179 5.400952 24 C 2.544417 6.146455 6.716271 4.925185 5.887644 25 C 3.990230 7.182961 7.785303 6.380155 7.346532 26 C 4.704320 8.089387 9.119762 7.339847 8.292427 27 C 6.080250 9.177558 10.174712 8.674904 9.634586 28 C 6.766690 9.455620 10.072804 9.149873 10.118665 29 C 6.301427 8.704101 8.889781 8.409581 9.369487 30 C 4.984754 7.548720 7.666225 7.024835 7.983352 31 C 8.200716 10.722277 11.340056 10.581035 11.550204 32 H 7.354834 6.835029 5.306951 4.623997 3.686047 33 H 7.408496 7.280966 2.642592 4.951460 4.633567 34 H 2.936991 2.589582 4.465019 2.443226 2.779185 35 H 6.136100 2.692289 4.500851 6.010126 6.339614 36 H 3.746818 5.601274 3.116899 3.330628 4.068870 37 H 2.446051 6.533545 8.118547 5.261446 6.111880 38 H 4.425859 8.117051 9.443321 7.187499 8.107181 39 H 6.780264 9.957277 11.188818 9.467453 10.414288 40 H 7.129253 9.171265 9.043710 9.033759 9.976885 41 H 4.917610 7.102931 6.743058 6.579451 7.510873 42 H 5.280172 6.503235 2.252753 3.356008 3.545014 43 H 4.721298 6.969852 3.798687 2.592771 2.713649 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191558 6.625313 6.143147 0.000000 10 N 15.696498 14.238035 13.665319 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825897 15.431800 12 C 1.320307 2.198975 1.342515 7.193073 14.599736 13 C 3.609721 2.430432 1.454067 4.890227 12.328704 14 C 4.486778 2.878881 2.439497 3.775195 11.375810 15 C 4.932727 3.739828 3.278188 3.614380 11.002029 16 C 5.573215 4.243724 4.211435 4.033132 11.154384 17 C 6.168707 5.200782 5.147019 4.821826 11.390769 18 C 6.430748 5.864758 5.509544 5.078074 11.243648 19 C 5.634065 5.317241 4.700946 5.040544 11.475500 20 C 4.720123 4.224955 3.485170 4.550512 11.526653 21 C 5.786142 4.343546 3.762440 2.408758 9.953242 22 C 7.089324 5.400160 5.043944 1.299906 8.874803 23 C 9.189633 7.251918 7.174480 2.307116 7.768521 24 C 9.305713 7.567684 7.248336 1.377382 6.864561 25 C 10.635755 8.980244 8.574618 2.458834 5.389679 26 C 11.809488 10.034757 9.735146 3.739948 4.831830 27 C 13.046386 11.337752 10.970672 4.878394 3.509034 28 C 13.225872 11.690126 11.177759 5.072475 2.596079 29 C 12.198200 10.808179 10.191491 4.224908 3.510808 30 C 10.868736 9.434224 8.851284 2.839335 4.834513 31 C 14.589287 13.099451 12.550524 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585213 16.197260 33 H 2.150605 3.226506 2.129980 7.328413 14.507512 34 H 5.889074 4.236615 4.478617 4.134643 11.247754 35 H 7.478884 6.949326 6.586820 5.461109 10.934915 36 H 6.036510 4.890830 4.041388 2.560455 9.708408 37 H 10.047038 8.027626 8.066675 3.349925 7.732140 38 H 11.843435 9.940653 9.778036 4.093649 5.635823 39 H 13.956292 12.175507 11.873824 5.844471 3.485907 40 H 12.524025 11.290466 10.572935 4.860199 3.488904 41 H 10.093021 8.809664 8.125786 2.463757 5.654390 42 H 3.931489 3.305207 2.068721 4.940670 12.118876 43 H 4.149092 2.781711 2.084866 5.093280 12.399495 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066079 3.617347 1.516419 0.000000 15 C 4.671293 4.121611 2.677686 1.553806 0.000000 16 C 5.078925 5.054112 3.893849 2.587368 1.485177 17 C 5.808372 5.750551 4.987138 3.821166 2.457697 18 C 6.371750 5.878879 5.296745 4.361470 2.818461 19 C 5.794101 4.924889 4.472263 3.852106 2.412325 20 C 4.845220 3.857235 3.147828 2.661543 1.475363 21 C 5.491022 4.794366 2.596848 1.472674 1.574181 22 C 6.620951 6.175797 3.877815 2.617460 2.674383 23 C 8.505671 8.401152 6.079052 4.784818 4.870528 24 C 8.805695 8.377618 6.027107 4.829429 4.734177 25 C 10.207650 9.648537 7.301629 6.183460 5.979938 26 C 11.287382 10.867200 8.477673 7.327545 7.201729 27 C 12.582128 12.060248 9.680674 8.578652 8.381638 28 C 12.898045 12.167763 9.858985 8.844916 8.526646 29 C 11.974361 11.100953 8.875753 7.931909 7.532312 30 C 10.607892 9.796089 7.549400 6.561430 6.196442 31 C 14.299089 13.507587 11.220250 10.243109 9.890437 32 H 1.080202 3.134259 4.461995 4.885001 5.445677 33 H 3.149835 1.080281 2.876448 4.058187 4.417591 34 H 5.159952 5.480440 4.171696 2.768436 2.226750 35 H 7.443098 6.928834 6.316725 5.341896 3.790606 36 H 5.964057 4.894538 2.761018 2.186141 2.209845 37 H 9.275506 9.323651 7.023605 5.725048 5.841746 38 H 11.207812 10.977172 8.574270 7.378791 7.371842 39 H 13.433114 12.999484 10.595743 9.473748 9.323054 40 H 12.410241 11.385720 9.264085 8.416700 7.935239 41 H 9.934273 8.985810 6.838205 5.935278 5.485163 42 H 4.143919 2.666088 1.087416 2.175393 2.895814 43 H 3.893048 3.176952 1.093744 2.118359 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745519 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328674 0.000000 21 C 2.636848 3.726709 4.044283 3.615649 2.649894 22 C 3.096312 4.133889 4.643006 4.572927 3.880845 23 C 4.720899 5.567075 6.299786 6.603893 6.139702 24 C 4.842319 5.577531 5.999983 6.180758 5.786181 25 C 6.106175 6.669255 6.902879 7.108068 6.858668 26 C 7.185399 7.738157 8.085871 8.398480 8.166544 27 C 8.395153 8.845843 9.060536 9.374144 9.232084 28 C 8.671337 9.023220 9.011955 9.237249 9.179284 29 C 7.811060 8.135668 7.976680 8.089813 8.045892 30 C 6.495224 6.917449 6.854019 6.941785 6.802587 31 C 10.039980 10.321338 10.227090 10.456809 10.465237 32 H 5.615909 6.274331 6.965823 6.538015 5.694154 33 H 5.520065 6.125498 6.004345 4.883145 3.866470 34 H 1.082884 2.109482 3.402505 3.827952 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380939 4.358137 3.684000 2.728039 37 H 5.538261 6.326233 7.149074 7.560648 7.142141 38 H 7.237557 7.865283 8.396874 8.771642 8.476537 39 H 9.261868 9.714664 10.001574 10.371852 10.229775 40 H 8.306394 8.542955 8.202902 8.235179 8.266155 41 H 5.937024 6.333137 6.118847 6.072966 5.935560 42 H 4.305254 5.242186 5.253393 4.230481 2.932719 43 H 4.676237 5.872497 6.281185 5.509591 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540218 1.475023 0.000000 26 C 6.096943 4.721643 3.025050 2.507421 1.400789 27 C 7.281527 5.973492 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209631 4.268498 2.793600 29 C 6.486120 5.516507 4.953228 3.763932 2.421399 30 C 5.124791 4.130411 3.771744 2.484810 1.400264 31 C 8.829763 7.726979 6.623926 5.706903 4.232017 32 H 6.321307 7.339929 9.052542 9.476333 10.909270 33 H 4.999057 6.449847 8.782956 8.594984 9.769447 34 H 2.969140 3.077017 4.280064 4.703072 6.054291 35 H 4.841390 5.243119 6.652482 6.263830 6.981037 36 H 1.085548 2.129266 4.483626 3.906540 4.937327 37 H 4.931063 3.482312 1.080016 2.211309 2.944226 38 H 6.291861 4.839881 2.725611 2.734132 2.161299 39 H 8.227174 6.869162 5.071898 4.655412 3.406644 40 H 6.949092 6.155184 5.896399 4.634514 3.406246 41 H 4.466428 3.729712 4.035397 2.673208 2.145416 42 H 2.752652 4.145294 6.481078 6.199359 7.341292 43 H 3.076889 4.101363 6.080549 6.111894 7.380169 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399742 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414728 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926647 13.249839 13.639911 12.770323 11.392989 33 H 11.046711 12.169660 12.156914 11.016198 9.767002 34 H 6.987719 8.268386 8.716412 7.998925 6.666729 35 H 8.113757 8.972411 8.842453 7.824566 6.827707 36 H 6.255983 7.319339 7.302883 6.216851 4.927129 37 H 2.914998 4.248627 5.283834 5.309266 4.310822 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149288 1.083499 42 H 8.599519 9.712809 9.737408 8.652837 7.386892 43 H 8.469167 9.681055 9.932954 9.029709 7.719402 31 32 33 34 35 31 C 0.000000 32 H 15.055168 0.000000 33 H 13.448019 4.165316 0.000000 34 H 10.114862 5.563438 6.090511 0.000000 35 H 9.972448 8.010259 6.995545 4.185517 0.000000 36 H 8.621947 6.890956 4.865850 3.979690 5.081196 37 H 6.626606 9.742621 9.760784 4.969232 7.443494 38 H 4.587934 11.772318 11.255434 6.879409 8.489992 39 H 2.672046 14.060923 13.148011 9.054537 9.897393 40 H 2.673184 13.251735 11.202779 8.614212 7.985255 41 H 4.603185 10.767605 8.885495 6.259314 6.130400 42 H 11.044847 5.193442 2.568809 4.792209 6.214296 43 H 11.292356 4.797411 3.536030 4.764029 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605475 2.255809 0.000000 39 H 8.318938 4.703373 2.462611 0.000000 40 H 6.540173 6.331054 4.957273 4.297940 0.000000 41 H 4.123342 4.781270 4.293427 4.957438 2.486198 42 H 2.492685 7.489867 8.827426 10.679869 8.921168 43 H 3.226469 6.963457 8.497941 10.548414 9.471105 41 42 43 41 H 0.000000 42 H 6.570987 0.000000 43 H 7.095752 1.782416 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): 0.3255872 0.0636694 0.0617264 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 2864.6320906992 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000029 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2639. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2108 1827. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3329 327. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 4 cycles NFock= 4 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 0.000001645 -0.000000416 -0.000000057 2 9 -0.000000657 -0.000002211 0.000000381 3 9 -0.000001847 0.000001343 -0.000000070 4 8 0.000001165 0.000000707 -0.000000211 5 1 0.000001197 0.000000903 -0.000000204 6 7 -0.000000571 0.000002447 -0.000000366 7 7 0.000000614 0.000001759 -0.000000347 8 7 -0.000000111 0.000002123 -0.000000295 9 7 0.000000214 -0.000000207 0.000000099 10 7 -0.000000280 -0.000002090 0.000000394 11 6 0.000000287 0.000001988 -0.000000315 12 6 -0.000000768 0.000002529 -0.000000417 13 6 0.000000023 0.000002046 -0.000000339 14 6 0.000000249 0.000000993 -0.000000200 15 6 -0.000000601 0.000000338 -0.000000041 16 6 -0.000000176 -0.000000683 0.000000156 17 6 -0.000000869 -0.000001425 0.000000296 18 6 -0.000001929 -0.000001212 0.000000293 19 6 -0.000001982 -0.000000245 0.000000155 20 6 -0.000001613 0.000000390 -0.000000053 21 6 -0.000000062 0.000000665 -0.000000108 22 6 0.000000526 0.000000034 -0.000000071 23 6 0.000001679 -0.000000891 0.000000101 24 6 0.000000847 -0.000000669 0.000000067 25 6 0.000000648 -0.000001023 0.000000134 26 6 0.000001355 -0.000001430 0.000000114 27 6 0.000001143 -0.000001717 0.000000292 28 6 0.000000152 -0.000001580 0.000000267 29 6 -0.000000577 -0.000001105 0.000000211 30 6 -0.000000320 -0.000000889 0.000000151 31 6 -0.000000027 -0.000001917 0.000000200 32 1 0.000000672 0.000001772 -0.000000330 33 1 -0.000001406 0.000002880 -0.000000390 34 1 0.000000506 -0.000000833 0.000000099 35 1 -0.000002334 -0.000001752 0.000000427 36 1 -0.000000623 0.000001103 -0.000000129 37 1 0.000002288 -0.000001357 0.000000100 38 1 0.000002075 -0.000001631 0.000000181 39 1 0.000001650 -0.000002126 0.000000276 40 1 -0.000001266 -0.000000958 0.000000220 41 1 -0.000000851 -0.000000442 0.000000113 42 1 -0.000000668 0.000002304 -0.000000340 43 1 0.000000605 0.000002487 -0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002880 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 0.000000252 RMS 0.000000055 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 33 DE= -3.64D-12 DEPred=-1.01D-11 R= 3.60D-01 Trust test= 3.60D-01 RLast= 8.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00154 0.00244 0.00497 0.01048 0.01118 Eigenvalues --- 0.01383 0.01524 0.01540 0.01761 0.01791 Eigenvalues --- 0.01798 0.01894 0.01900 0.02044 0.02077 Eigenvalues --- 0.02098 0.02145 0.02151 0.02181 0.02186 Eigenvalues --- 0.02205 0.02214 0.02218 0.02350 0.02392 Eigenvalues --- 0.02482 0.02512 0.02540 0.02568 0.02629 Eigenvalues --- 0.03043 0.03299 0.04573 0.05275 0.05718 Eigenvalues --- 0.05862 0.05874 0.06265 0.07077 0.07574 Eigenvalues --- 0.08280 0.08917 0.09204 0.11115 0.12847 Eigenvalues --- 0.13099 0.14663 0.15693 0.15918 0.15942 Eigenvalues --- 0.15994 0.16001 0.16007 0.16020 0.16121 Eigenvalues --- 0.16419 0.17281 0.17760 0.20328 0.20952 Eigenvalues --- 0.21986 0.22282 0.22689 0.22924 0.23490 Eigenvalues --- 0.23752 0.24002 0.24359 0.24618 0.24785 Eigenvalues --- 0.25008 0.25334 0.25958 0.26139 0.28140 Eigenvalues --- 0.29349 0.29857 0.30952 0.31316 0.32893 Eigenvalues --- 0.33173 0.33526 0.34294 0.34442 0.34867 Eigenvalues --- 0.34982 0.35120 0.35223 0.35296 0.35384 Eigenvalues --- 0.35424 0.35452 0.35576 0.35670 0.35889 Eigenvalues --- 0.35945 0.36094 0.37359 0.39951 0.42000 Eigenvalues --- 0.42481 0.43576 0.45749 0.45959 0.46216 Eigenvalues --- 0.46724 0.47727 0.48414 0.48988 0.49320 Eigenvalues --- 0.50695 0.51447 0.51842 0.52436 0.53920 Eigenvalues --- 0.54953 0.55920 0.56795 0.58657 0.61847 Eigenvalues --- 0.64482 0.67297 1.29605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-8.37439550D-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: 0.34047 0.65953 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 0.00000 3.29601 R2 3.24046 0.00000 -0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 -0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 0.00000 2.55193 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60752 0.00000 -0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 0.00000 2.49502 R9 2.55234 0.00000 0.00000 -0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 0.00000 -0.00000 2.49668 R11 2.53699 0.00000 -0.00000 0.00000 0.00000 2.53699 R12 2.74779 -0.00000 -0.00000 0.00000 -0.00000 2.74779 R13 2.45647 0.00000 -0.00000 0.00000 0.00000 2.45647 R14 2.60288 -0.00000 0.00000 -0.00000 -0.00000 2.60288 R15 2.18766 0.00000 -0.00000 0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 -0.00000 0.00000 2.04129 R17 2.04143 0.00000 -0.00000 0.00000 -0.00000 2.04143 R18 2.86562 -0.00000 0.00000 -0.00000 0.00000 2.86562 R19 2.05492 -0.00000 -0.00000 0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 0.00000 0.00000 -0.00000 0.00000 2.93627 R22 2.78295 0.00000 -0.00000 0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 -0.00000 0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 -0.00000 0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 -0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 -0.00000 0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 0.00000 -0.00000 0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 -0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 -0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00000 0.00000 2.51083 R32 2.79206 0.00000 -0.00000 0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 -0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 -0.00000 0.00000 -0.00000 0.00000 2.04093 R36 2.78739 -0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 -0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 -0.00000 0.00000 2.04987 R41 2.64513 -0.00000 -0.00000 0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 -0.00000 0.00000 0.00000 2.64315 R44 2.71821 -0.00000 -0.00000 0.00000 0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 0.00000 2.62076 R46 2.04899 -0.00000 -0.00000 0.00000 -0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 0.00000 2.04752 A1 1.55228 -0.00000 -0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 0.00000 0.00000 -0.00000 0.00000 1.87132 A3 1.79418 -0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 -0.00000 -0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 0.00000 1.91066 A6 2.09573 -0.00000 -0.00000 0.00000 -0.00000 2.09573 A7 2.27677 0.00000 0.00000 -0.00000 0.00000 2.27677 A8 1.95007 -0.00000 -0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 0.00000 -0.00000 0.00000 -0.00000 2.00048 A10 2.15810 -0.00000 -0.00000 0.00000 -0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 0.00000 2.12460 A12 1.92569 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 -0.00000 0.00000 2.21575 A14 2.14170 -0.00000 -0.00000 0.00000 -0.00000 2.14170 A15 1.92687 -0.00000 -0.00000 0.00000 -0.00000 1.92687 A16 1.88682 0.00000 0.00000 -0.00000 0.00000 1.88682 A17 1.90258 0.00000 -0.00000 0.00000 -0.00000 1.90258 A18 1.95965 0.00000 0.00000 -0.00000 0.00000 1.95965 A19 1.87438 0.00000 -0.00000 0.00000 -0.00000 1.87438 A20 1.91302 -0.00000 0.00000 -0.00000 0.00000 1.91302 A21 1.97799 -0.00000 -0.00000 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0.00000 -0.00000 3.08463 D55 -2.44611 -0.00000 -0.00001 0.00000 -0.00001 -2.44612 D56 0.53763 0.00000 -0.00000 0.00000 -0.00000 0.53763 D57 1.27400 -0.00000 -0.00001 0.00000 -0.00001 1.27399 D58 -2.02544 -0.00000 -0.00000 0.00000 -0.00000 -2.02545 D59 -0.19238 0.00000 -0.00000 0.00000 -0.00000 -0.19238 D60 -2.54930 0.00000 -0.00000 -0.00000 -0.00000 -2.54930 D61 2.32753 0.00000 0.00000 0.00000 0.00000 2.32753 D62 -0.02939 0.00000 0.00000 0.00000 0.00000 -0.02939 D63 3.13785 -0.00000 -0.00000 0.00000 -0.00000 3.13785 D64 -0.20508 0.00000 -0.00000 0.00000 -0.00000 -0.20508 D65 -0.01840 0.00000 -0.00000 0.00000 0.00000 -0.01840 D66 2.92186 0.00000 -0.00000 0.00000 -0.00000 2.92186 D67 -2.82269 0.00000 -0.00000 0.00000 -0.00000 -2.82269 D68 0.53623 0.00000 -0.00000 0.00000 -0.00000 0.53623 D69 0.51590 -0.00000 -0.00000 0.00000 -0.00000 0.51590 D70 -2.40836 -0.00000 -0.00000 0.00000 -0.00000 -2.40836 D71 -0.28212 0.00000 -0.00000 -0.00000 -0.00000 -0.28212 D72 2.62557 0.00000 0.00000 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0.01836 D91 0.00748 -0.00000 0.00000 0.00000 0.00000 0.00748 D92 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12393 D93 3.13492 -0.00000 -0.00000 -0.00000 -0.00000 3.13492 D94 -0.00544 0.00000 -0.00000 -0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 -0.00000 -0.00000 -0.00000 -0.00599 D96 3.13684 0.00000 -0.00000 -0.00000 -0.00000 3.13684 D97 -0.00384 0.00000 0.00000 -0.00000 0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 -0.00000 0.00000 -3.14051 D99 3.12770 -0.00000 -0.00000 -0.00000 -0.00000 3.12770 D100 -0.00897 -0.00000 -0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14007 -0.00000 -0.00000 0.00000 -0.00000 -3.14007 D103 3.13534 -0.00000 -0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 -0.00000 -0.00000 -0.00000 -0.00336 D105 0.00282 -0.00000 -0.00000 0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 -0.00000 0.00000 0.00000 -3.14003 D107 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 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 0.000015 0.000004 NO Predicted change in Energy=-2.172098D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582904 5.331201 7.264148 2 9 0 -1.126005 7.964900 3.820231 3 9 0 3.877081 9.621375 3.832051 4 8 0 3.100075 5.639934 4.899425 5 1 0 3.275093 5.388970 3.970585 6 7 0 5.296546 7.400562 0.961288 7 7 0 4.416035 5.999740 2.488759 8 7 0 4.967718 7.072064 3.097029 9 7 0 2.037251 7.549118 8.475043 10 7 0 -0.334694 9.377317 15.478918 11 6 0 4.635396 6.244791 1.209162 12 6 0 5.483593 7.895722 2.170850 13 6 0 4.926134 7.189528 4.545747 14 6 0 3.519086 6.945290 5.055738 15 6 0 2.407026 8.020742 4.910693 16 6 0 1.047493 7.532778 4.565274 17 6 0 0.103307 8.392297 4.139265 18 6 0 0.339742 9.824173 4.264403 19 6 0 1.628845 10.191337 4.201986 20 6 0 2.656114 9.361245 4.347045 21 6 0 3.043502 7.598262 6.287085 22 6 0 2.260656 6.935971 7.350811 23 6 0 0.956804 5.544706 8.846194 24 6 0 1.298779 6.773331 9.341067 25 6 0 0.947368 7.316160 10.666789 26 6 0 0.338561 6.517224 11.643142 27 6 0 0.005124 7.043007 12.881065 28 6 0 0.283823 8.385920 13.160686 29 6 0 0.897057 9.192511 12.196478 30 6 0 1.225115 8.656912 10.960010 31 6 0 -0.058797 8.935572 14.445030 32 1 0 4.306304 5.565835 0.436145 33 1 0 5.967346 8.828076 2.423250 34 1 0 0.817145 6.480066 4.671919 35 1 0 -0.478109 10.459449 4.598607 36 1 0 3.666279 8.391701 6.688356 37 1 0 0.375636 4.764105 9.314531 38 1 0 0.129704 5.471905 11.442263 39 1 0 -0.465079 6.421876 13.635033 40 1 0 1.111190 10.231501 12.420774 41 1 0 1.700123 9.271250 10.204413 42 1 0 5.297147 8.175412 4.815664 43 1 0 5.570584 6.422162 4.984049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112252 0.000000 3 F 5.953833 5.270191 0.000000 4 O 2.826489 4.942659 4.194627 0.000000 5 H 3.703296 5.101734 4.277246 0.977936 0.000000 6 N 7.602594 7.052744 3.897201 4.840787 4.145919 7 N 5.592666 6.029003 3.900146 2.769932 1.967383 8 N 5.643797 6.201099 2.868576 2.964408 2.541827 9 N 2.567460 5.643256 5.407088 4.190420 5.146711 10 N 9.355783 11.770560 12.387418 11.734195 12.703511 11 C 6.842164 6.555166 4.342338 4.042413 3.195045 12 C 6.908967 6.812637 2.884154 4.267887 3.794776 13 C 4.692576 6.144587 2.742946 2.420913 2.509733 14 C 3.351292 4.913548 2.964288 1.379840 1.912909 15 C 3.667636 3.697909 2.426223 2.479655 2.926357 16 C 3.523851 2.337929 3.592550 2.812047 3.148297 17 C 4.617836 1.340022 3.980751 4.139319 4.371345 18 C 5.543530 2.408859 3.569429 5.052776 5.326692 19 C 5.744551 3.562578 2.348675 4.833861 5.081970 20 C 5.089452 4.065923 1.350425 3.788189 4.037800 21 C 2.868373 4.858454 3.288622 2.400802 3.209483 22 C 1.744174 4.999317 4.712313 2.897176 3.853339 23 C 1.714776 5.954472 7.091465 4.492178 5.400952 24 C 2.544417 6.146466 6.716267 4.925184 5.887644 25 C 3.990230 7.182973 7.785299 6.380154 7.346531 26 C 4.704320 8.089416 9.119759 7.339844 8.292425 27 C 6.080250 9.177585 10.174708 8.674902 9.634584 28 C 6.766690 9.455632 10.072799 9.149872 10.118665 29 C 6.301427 8.704098 8.889775 8.409582 9.369487 30 C 4.984753 7.548715 7.666219 7.024836 7.983353 31 C 8.200716 10.722289 11.340052 10.581034 11.550204 32 H 7.354834 6.835022 5.306958 4.623996 3.686047 33 H 7.408492 7.280952 2.642585 4.951458 4.633565 34 H 2.936993 2.589582 4.465020 2.443225 2.779186 35 H 6.136107 2.692288 4.500850 6.010126 6.339614 36 H 3.746818 5.601275 3.116891 3.330628 4.068870 37 H 2.446051 6.533555 8.118545 5.261445 6.111880 38 H 4.425859 8.117093 9.443318 7.187494 8.107177 39 H 6.780264 9.957313 11.188816 9.467450 10.414285 40 H 7.129253 9.171252 9.043703 9.033761 9.976887 41 H 4.917610 7.102910 6.743050 6.579454 7.510875 42 H 5.280171 6.503236 2.252751 3.356008 3.545014 43 H 4.721296 6.969850 3.798686 2.592770 2.713646 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191556 6.625314 6.143147 0.000000 10 N 15.696497 14.238036 13.665318 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431800 12 C 1.320307 2.198976 1.342515 7.193070 14.599734 13 C 3.609721 2.430431 1.454067 4.890226 12.328704 14 C 4.486776 2.878882 2.439497 3.775194 11.375810 15 C 4.932723 3.739830 3.278187 3.614382 11.002031 16 C 5.573208 4.243724 4.211432 4.033136 11.154389 17 C 6.168696 5.200781 5.147015 4.821833 11.390779 18 C 6.430737 5.864756 5.509540 5.078081 11.243660 19 C 5.634056 5.317242 4.700943 5.040550 11.475509 20 C 4.720118 4.224957 3.485169 4.550513 11.526655 21 C 5.786140 4.343547 3.762439 2.408758 9.953242 22 C 7.089322 5.400161 5.043944 1.299906 8.874803 23 C 9.189630 7.251918 7.174479 2.307116 7.768520 24 C 9.305711 7.567684 7.248335 1.377382 6.864561 25 C 10.635753 8.980244 8.574617 2.458834 5.389679 26 C 11.809484 10.034755 9.735142 3.739947 4.831830 27 C 13.046382 11.337750 10.970668 4.878393 3.509034 28 C 13.225870 11.690127 11.177759 5.072475 2.596079 29 C 12.198200 10.808182 10.191494 4.224909 3.510808 30 C 10.868736 9.434226 8.851288 2.839337 4.834513 31 C 14.589286 13.099452 12.550523 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585213 16.197261 33 H 2.150605 3.226506 2.129980 7.328409 14.507510 34 H 5.889069 4.236616 4.478615 4.134645 11.247756 35 H 7.478872 6.949324 6.586816 5.461120 10.934932 36 H 6.036509 4.890831 4.041388 2.560455 9.708409 37 H 10.047036 8.027626 8.066674 3.349925 7.732138 38 H 11.843429 9.940647 9.778027 4.093647 5.635823 39 H 13.956288 12.175504 11.873818 5.844470 3.485907 40 H 12.524027 11.290470 10.572940 4.860201 3.488904 41 H 10.093022 8.809669 8.125792 2.463760 5.654390 42 H 3.931489 3.305207 2.068721 4.940670 12.118877 43 H 4.149093 2.781707 2.084866 5.093280 12.399496 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617345 1.516419 0.000000 15 C 4.671292 4.121606 2.677687 1.553806 0.000000 16 C 5.078921 5.054104 3.893848 2.587368 1.485177 17 C 5.808366 5.750540 4.987137 3.821165 2.457697 18 C 6.371744 5.878868 5.296744 4.361469 2.818460 19 C 5.794098 4.924880 4.472264 3.852108 2.412326 20 C 4.845219 3.857229 3.147829 2.661543 1.475362 21 C 5.491021 4.794363 2.596849 1.472674 1.574181 22 C 6.620950 6.175795 3.877815 2.617460 2.674384 23 C 8.505670 8.401149 6.079051 4.784818 4.870530 24 C 8.805694 8.377615 6.027106 4.829428 4.734179 25 C 10.207649 9.648534 7.301628 6.183460 5.979940 26 C 11.287380 10.867195 8.477666 7.327542 7.201734 27 C 12.582126 12.060243 9.680668 8.578650 8.381643 28 C 12.898045 12.167761 9.858985 8.844916 8.526648 29 C 11.974362 11.100954 8.875758 7.931911 7.532311 30 C 10.607893 9.796090 7.549406 6.561432 6.196440 31 C 14.299089 13.507585 11.220250 10.243109 9.890439 32 H 1.080202 3.134259 4.461994 4.885002 5.445677 33 H 3.149835 1.080281 2.876448 4.058184 4.417584 34 H 5.159950 5.480435 4.171696 2.768436 2.226750 35 H 7.443091 6.928823 6.316725 5.341897 3.790606 36 H 5.964057 4.894536 2.761019 2.186141 2.209845 37 H 9.275505 9.323649 7.023604 5.725047 5.841748 38 H 11.207808 10.977163 8.574258 7.378785 7.371850 39 H 13.433111 12.999477 10.595734 9.473745 9.323061 40 H 12.410243 11.385724 9.264094 8.416704 7.935235 41 H 9.934275 8.985814 6.838217 5.935282 5.485157 42 H 4.143919 2.666089 1.087416 2.175393 2.895816 43 H 3.893047 3.176954 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745521 2.359607 1.341824 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636849 3.726710 4.044285 3.615651 2.649893 22 C 3.096314 4.133894 4.643010 4.572931 3.880845 23 C 4.720904 5.567083 6.299795 6.603900 6.139704 24 C 4.842324 5.577540 5.999992 6.180765 5.786183 25 C 6.106180 6.669265 6.902890 7.108076 6.858670 26 C 7.185412 7.738179 8.085895 8.398496 8.166550 27 C 8.395165 8.845864 9.060559 9.374160 9.232090 28 C 8.671341 9.023230 9.011967 9.237257 9.179286 29 C 7.811057 8.135666 7.976679 8.089812 8.045890 30 C 6.495220 6.917445 6.854016 6.941783 6.802584 31 C 10.039984 10.321348 10.227102 10.456817 10.465239 32 H 5.615907 6.274326 6.965817 6.538013 5.694155 33 H 5.520056 6.125485 6.004331 4.883132 3.866461 34 H 1.082884 2.109482 3.402504 3.827954 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380940 4.358139 3.684001 2.728037 37 H 5.538266 6.326241 7.149082 7.560655 7.142142 38 H 7.237576 7.865314 8.396906 8.771663 8.476546 39 H 9.261885 9.714692 10.001603 10.371872 10.229783 40 H 8.306385 8.542944 8.202892 8.235172 8.266150 41 H 5.937011 6.333119 6.118830 6.072954 5.935552 42 H 4.305256 5.242187 5.253395 4.230484 2.932722 43 H 4.676236 5.872496 6.281184 5.509593 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096941 4.721642 3.025051 2.507421 1.400788 27 C 7.281526 5.973491 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209630 4.268498 2.793600 29 C 6.486122 5.516508 4.953227 3.763932 2.421399 30 C 5.124793 4.130412 3.771742 2.484810 1.400264 31 C 8.829763 7.726979 6.623925 5.706903 4.232017 32 H 6.321307 7.339929 9.052542 9.476332 10.909269 33 H 4.999053 6.449843 8.782953 8.594980 9.769443 34 H 2.969140 3.077018 4.280067 4.703075 6.054295 35 H 4.841394 5.243126 6.652494 6.263843 6.981052 36 H 1.085548 2.129266 4.483626 3.906539 4.937327 37 H 4.931063 3.482312 1.080016 2.211309 2.944225 38 H 6.291857 4.839878 2.725613 2.734131 2.161298 39 H 8.227172 6.869161 5.071899 4.655412 3.406644 40 H 6.949094 6.155186 5.896397 4.634514 3.406246 41 H 4.466432 3.729714 4.035395 2.673208 2.145416 42 H 2.752653 4.145294 6.481077 6.199358 7.341291 43 H 3.076891 4.101363 6.080547 6.111893 7.380168 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414728 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926646 13.249839 13.639911 12.770323 11.392990 33 H 11.046704 12.169654 12.156911 11.016198 9.767002 34 H 6.987730 8.268396 8.716415 7.998921 6.666723 35 H 8.113788 8.972442 8.842469 7.824567 6.827706 36 H 6.255979 7.319336 7.302883 6.216855 4.927134 37 H 2.915000 4.248628 5.283832 5.309263 4.310819 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149288 1.083499 42 H 8.599512 9.712803 9.737409 8.652843 7.386899 43 H 8.469156 9.681046 9.932954 9.029718 7.719411 31 32 33 34 35 31 C 0.000000 32 H 15.055168 0.000000 33 H 13.448017 4.165316 0.000000 34 H 10.114865 5.563437 6.090504 0.000000 35 H 9.972465 8.010253 6.995531 4.185516 0.000000 36 H 8.621947 6.890957 4.865847 3.979690 5.081199 37 H 6.626604 9.742621 9.760781 4.969236 7.443505 38 H 4.587934 11.772316 11.255423 6.879427 8.490033 39 H 2.672046 14.060922 13.148003 9.054551 9.897432 40 H 2.673184 13.251736 11.202783 8.614202 7.985245 41 H 4.603185 10.767605 8.885499 6.259301 6.130381 42 H 11.044848 5.193442 2.568809 4.792210 6.214299 43 H 11.292356 4.797408 3.536034 4.764028 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605468 2.255815 0.000000 39 H 8.318933 4.703375 2.462611 0.000000 40 H 6.540180 6.331050 4.957273 4.297940 0.000000 41 H 4.123352 4.781266 4.293427 4.957438 2.486198 42 H 2.492686 7.489866 8.827414 10.679860 8.921179 43 H 3.226472 6.963455 8.497922 10.548400 9.471121 41 42 43 41 H 0.000000 42 H 6.571001 0.000000 43 H 7.095771 1.782416 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): 0.3255872 0.0636694 0.0617263 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 2864.6320114619 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000020 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2495. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1324 246. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2553. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2623 618. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001665 -0.000000362 -0.000000007 2 9 -0.000000579 -0.000002200 0.000000412 3 9 -0.000001726 0.000001355 -0.000000160 4 8 0.000001171 0.000000745 -0.000000133 5 1 0.000001199 0.000000921 -0.000000252 6 7 -0.000000591 0.000002436 -0.000000334 7 7 0.000000556 0.000001745 -0.000000319 8 7 -0.000000096 0.000002128 -0.000000356 9 7 0.000000266 -0.000000100 -0.000000057 10 7 -0.000000256 -0.000002105 0.000000356 11 6 0.000000344 0.000002040 -0.000000396 12 6 -0.000000721 0.000002522 -0.000000448 13 6 -0.000000010 0.000002041 -0.000000288 14 6 0.000000239 0.000000937 -0.000000169 15 6 -0.000000537 0.000000182 0.000000143 16 6 -0.000000275 -0.000000701 0.000000081 17 6 -0.000000888 -0.000001298 0.000000248 18 6 -0.000001918 -0.000001117 0.000000322 19 6 -0.000002376 -0.000000359 0.000000192 20 6 -0.000001478 0.000000495 -0.000000010 21 6 -0.000000095 0.000000682 -0.000000160 22 6 0.000000512 0.000000017 -0.000000052 23 6 0.000001626 -0.000001041 0.000000047 24 6 0.000000893 -0.000000709 0.000000029 25 6 0.000000621 -0.000001011 0.000000148 26 6 0.000001245 -0.000001523 0.000000301 27 6 0.000001096 -0.000001630 0.000000261 28 6 0.000000159 -0.000001534 0.000000317 29 6 -0.000000569 -0.000001181 0.000000324 30 6 -0.000000270 -0.000000693 0.000000213 31 6 -0.000000019 -0.000001966 0.000000090 32 1 0.000000669 0.000001771 -0.000000307 33 1 -0.000001398 0.000002853 -0.000000396 34 1 0.000000523 -0.000000857 0.000000116 35 1 -0.000002240 -0.000001823 0.000000403 36 1 -0.000000606 0.000001060 -0.000000145 37 1 0.000002269 -0.000001356 0.000000109 38 1 0.000002036 -0.000001624 0.000000134 39 1 0.000001619 -0.000002109 0.000000220 40 1 -0.000001214 -0.000000999 0.000000208 41 1 -0.000000785 -0.000000463 0.000000109 42 1 -0.000000673 0.000002321 -0.000000355 43 1 0.000000612 0.000002511 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002853 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 0.000000257 RMS 0.000000038 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 34 DE= 1.82D-11 DEPred=-2.17D-11 R=-8.37D-01 Trust test=-8.37D-01 RLast= 5.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00215 0.00230 0.00471 0.01024 0.01120 Eigenvalues --- 0.01371 0.01514 0.01544 0.01757 0.01791 Eigenvalues --- 0.01800 0.01894 0.01896 0.02044 0.02076 Eigenvalues --- 0.02098 0.02145 0.02151 0.02180 0.02185 Eigenvalues --- 0.02205 0.02213 0.02218 0.02351 0.02385 Eigenvalues --- 0.02485 0.02512 0.02542 0.02570 0.02629 Eigenvalues --- 0.03048 0.03303 0.04579 0.05283 0.05715 Eigenvalues --- 0.05867 0.05881 0.06231 0.07065 0.07564 Eigenvalues --- 0.08265 0.08926 0.09197 0.11053 0.12881 Eigenvalues --- 0.13030 0.14525 0.15696 0.15917 0.15942 Eigenvalues --- 0.15993 0.16001 0.16007 0.16019 0.16120 Eigenvalues --- 0.16435 0.17259 0.17754 0.20327 0.20925 Eigenvalues --- 0.21981 0.22273 0.22656 0.22927 0.23487 Eigenvalues --- 0.23756 0.23989 0.24358 0.24624 0.24765 Eigenvalues --- 0.25008 0.25338 0.25948 0.26153 0.28085 Eigenvalues --- 0.29349 0.29872 0.30896 0.31316 0.32927 Eigenvalues --- 0.33195 0.33545 0.34291 0.34442 0.34852 Eigenvalues --- 0.34980 0.35122 0.35225 0.35296 0.35385 Eigenvalues --- 0.35422 0.35451 0.35574 0.35670 0.35887 Eigenvalues --- 0.35944 0.36096 0.37390 0.39929 0.41999 Eigenvalues --- 0.42481 0.43587 0.45746 0.45944 0.46158 Eigenvalues --- 0.46707 0.47728 0.48429 0.48970 0.49285 Eigenvalues --- 0.50636 0.51345 0.51849 0.52407 0.53818 Eigenvalues --- 0.54919 0.55846 0.56803 0.58635 0.61782 Eigenvalues --- 0.64495 0.67298 1.29608 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.47522442D-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= 2.15269805D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 -0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 -0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 -0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 -0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 -0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 -0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04093 0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 -0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10532 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0.00000 0.00000 -0.00599 D96 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12770 -0.00000 0.00000 0.00000 0.00000 3.12770 D100 -0.00897 -0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 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 0.000014 0.000004 NO Predicted change in Energy=-4.258596D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582911 5.331198 7.264150 2 9 0 -1.126010 7.964887 3.820242 3 9 0 3.877069 9.621374 3.832040 4 8 0 3.100081 5.639933 4.899425 5 1 0 3.275097 5.388970 3.970584 6 7 0 5.296554 7.400564 0.961287 7 7 0 4.416033 5.999747 2.488757 8 7 0 4.967719 7.072069 3.097027 9 7 0 2.037252 7.549117 8.475042 10 7 0 -0.334694 9.377323 15.478914 11 6 0 4.635398 6.244797 1.209160 12 6 0 5.483600 7.895724 2.170849 13 6 0 4.926134 7.189535 4.545745 14 6 0 3.519088 6.945290 5.055737 15 6 0 2.407024 8.020738 4.910693 16 6 0 1.047492 7.532771 4.565277 17 6 0 0.103302 8.392288 4.139272 18 6 0 0.339732 9.824165 4.264412 19 6 0 1.628834 10.191331 4.201990 20 6 0 2.656107 9.361242 4.347043 21 6 0 3.043503 7.598262 6.287084 22 6 0 2.260659 6.935969 7.350811 23 6 0 0.956809 5.544704 8.846195 24 6 0 1.298782 6.773330 9.341067 25 6 0 0.947369 7.316160 10.666788 26 6 0 0.338540 6.517232 11.643133 27 6 0 0.005102 7.043016 12.881056 28 6 0 0.283823 8.385923 13.160684 29 6 0 0.897078 9.192507 12.196483 30 6 0 1.225136 8.656907 10.960016 31 6 0 -0.058797 8.935577 14.445027 32 1 0 4.306304 5.565842 0.436143 33 1 0 5.967357 8.828076 2.423250 34 1 0 0.817147 6.480058 4.671920 35 1 0 -0.478119 10.459437 4.598621 36 1 0 3.666278 8.391702 6.688354 37 1 0 0.375644 4.764101 9.314533 38 1 0 0.129664 5.471917 11.442248 39 1 0 -0.465118 6.421891 13.635017 40 1 0 1.111228 10.231492 12.420785 41 1 0 1.700160 9.271239 10.204425 42 1 0 5.297142 8.175421 4.815661 43 1 0 5.570588 6.422172 4.984049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112247 0.000000 3 F 5.953835 5.270189 0.000000 4 O 2.826490 4.942661 4.194627 0.000000 5 H 3.703297 5.101734 4.277243 0.977936 0.000000 6 N 7.602598 7.052759 3.897199 4.840790 4.145922 7 N 5.592666 6.029002 3.900138 2.769931 1.967383 8 N 5.643799 6.201104 2.868574 2.964409 2.541828 9 N 2.567460 5.643249 5.407092 4.190421 5.146711 10 N 9.355784 11.770548 12.387421 11.734196 12.703512 11 C 6.842166 6.555172 4.342331 4.042415 3.195047 12 C 6.908971 6.812652 2.884157 4.267890 3.794779 13 C 4.692577 6.144589 2.742947 2.420914 2.509734 14 C 3.351293 4.913549 2.964289 1.379840 1.912909 15 C 3.667635 3.697909 2.426224 2.479655 2.926356 16 C 3.523849 2.337929 3.592549 2.812048 3.148295 17 C 4.617832 1.340022 3.980749 4.139321 4.371345 18 C 5.543524 2.408859 3.569429 5.052777 5.326692 19 C 5.744547 3.562576 2.348675 4.833860 5.081968 20 C 5.089452 4.065923 1.350424 3.788190 4.037798 21 C 2.868373 4.858453 3.288626 2.400802 3.209482 22 C 1.744174 4.999312 4.712317 2.897177 3.853340 23 C 1.714776 5.954463 7.091468 4.492179 5.400953 24 C 2.544417 6.146456 6.716271 4.925185 5.887644 25 C 3.990230 7.182962 7.785303 6.380156 7.346532 26 C 4.704321 8.089391 9.119763 7.339848 8.292427 27 C 6.080250 9.177561 10.174711 8.674905 9.634586 28 C 6.766690 9.455621 10.072803 9.149873 10.118665 29 C 6.301427 8.704100 8.889780 8.409581 9.369487 30 C 4.984754 7.548719 7.666224 7.024836 7.983352 31 C 8.200716 10.722277 11.340055 10.581034 11.550204 32 H 7.354835 6.835026 5.306948 4.623997 3.686047 33 H 7.408498 7.280971 2.642597 4.951461 4.633568 34 H 2.936993 2.589582 4.465018 2.443226 2.779183 35 H 6.136100 2.692289 4.500851 6.010126 6.339613 36 H 3.746818 5.601274 3.116899 3.330628 4.068870 37 H 2.446051 6.533547 8.118548 5.261447 6.111881 38 H 4.425860 8.117056 9.443321 7.187499 8.107182 39 H 6.780265 9.957281 11.188818 9.467454 10.414288 40 H 7.129253 9.171263 9.043709 9.033759 9.976885 41 H 4.917610 7.102928 6.743057 6.579452 7.510873 42 H 5.280172 6.503235 2.252753 3.356008 3.545015 43 H 4.721298 6.969852 3.798687 2.592771 2.713650 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191559 6.625312 6.143147 0.000000 10 N 15.696497 14.238034 13.665318 7.617262 0.000000 11 C 1.354388 1.321188 2.087788 7.825897 15.431799 12 C 1.320307 2.198975 1.342515 7.193073 14.599735 13 C 3.609721 2.430432 1.454067 4.890226 12.328703 14 C 4.486779 2.878880 2.439498 3.775194 11.375809 15 C 4.932728 3.739826 3.278188 3.614380 11.002029 16 C 5.573217 4.243721 4.211435 4.033133 11.154385 17 C 6.168709 5.200779 5.147019 4.821826 11.390769 18 C 6.430751 5.864755 5.509544 5.078073 11.243646 19 C 5.634067 5.317238 4.700946 5.040543 11.475498 20 C 4.720123 4.224952 3.485170 4.550512 11.526652 21 C 5.786142 4.343545 3.762440 2.408758 9.953241 22 C 7.089325 5.400160 5.043944 1.299906 8.874803 23 C 9.189634 7.251918 7.174481 2.307116 7.768521 24 C 9.305714 7.567684 7.248336 1.377382 6.864561 25 C 10.635755 8.980244 8.574618 2.458834 5.389678 26 C 11.809489 10.034757 9.735146 3.739948 4.831830 27 C 13.046387 11.337751 10.970671 4.878394 3.509033 28 C 13.225872 11.690125 11.177759 5.072475 2.596079 29 C 12.198200 10.808178 10.191490 4.224908 3.510808 30 C 10.868736 9.434223 8.851284 2.839335 4.834512 31 C 14.589287 13.099450 12.550523 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585213 16.197259 33 H 2.150605 3.226506 2.129980 7.328414 14.507512 34 H 5.889076 4.236612 4.478617 4.134644 11.247756 35 H 7.478887 6.949323 6.586820 5.461108 10.934913 36 H 6.036510 4.890829 4.041387 2.560455 9.708407 37 H 10.047040 8.027627 8.066675 3.349926 7.732139 38 H 11.843436 9.940653 9.778035 4.093649 5.635822 39 H 13.956293 12.175507 11.873824 5.844471 3.485906 40 H 12.524025 11.290464 10.572934 4.860200 3.488904 41 H 10.093021 8.809663 8.125785 2.463757 5.654390 42 H 3.931488 3.305207 2.068721 4.940669 12.118875 43 H 4.149092 2.781712 2.084866 5.093280 12.399495 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066079 3.617348 1.516418 0.000000 15 C 4.671291 4.121613 2.677686 1.553806 0.000000 16 C 5.078924 5.054114 3.893849 2.587368 1.485177 17 C 5.808371 5.750554 4.987138 3.821166 2.457697 18 C 6.371749 5.878883 5.296745 4.361469 2.818461 19 C 5.794100 4.924892 4.472263 3.852107 2.412325 20 C 4.845218 3.857238 3.147828 2.661543 1.475363 21 C 5.491021 4.794367 2.596848 1.472674 1.574181 22 C 6.620951 6.175798 3.877815 2.617460 2.674383 23 C 8.505672 8.401153 6.079052 4.784818 4.870528 24 C 8.805695 8.377618 6.027107 4.829429 4.734178 25 C 10.207650 9.648537 7.301628 6.183460 5.979938 26 C 11.287383 10.867201 8.477672 7.327545 7.201730 27 C 12.582128 12.060248 9.680673 8.578652 8.381638 28 C 12.898045 12.167763 9.858984 8.844916 8.526646 29 C 11.974360 11.100953 8.875752 7.931909 7.532312 30 C 10.607891 9.796090 7.549400 6.561430 6.196441 31 C 14.299089 13.507587 11.220248 10.243108 9.890436 32 H 1.080202 3.134259 4.461995 4.885001 5.445675 33 H 3.149835 1.080281 2.876448 4.058188 4.417594 34 H 5.159951 5.480442 4.171696 2.768437 2.226750 35 H 7.443097 6.928838 6.316724 5.341896 3.790606 36 H 5.964057 4.894539 2.761018 2.186141 2.209845 37 H 9.275508 9.323653 7.023605 5.725048 5.841746 38 H 11.207813 10.977172 8.574269 7.378790 7.371843 39 H 13.433114 12.999484 10.595742 9.473748 9.323055 40 H 12.410240 11.385721 9.264085 8.416700 7.935238 41 H 9.934272 8.985811 6.838205 5.935278 5.485162 42 H 4.143919 2.666088 1.087416 2.175393 2.895814 43 H 3.893049 3.176951 1.093744 2.118359 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745519 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636848 3.726709 4.044282 3.615648 2.649894 22 C 3.096313 4.133889 4.643005 4.572927 3.880844 23 C 4.720900 5.567076 6.299786 6.603893 6.139703 24 C 4.842320 5.577532 5.999982 6.180758 5.786181 25 C 6.106176 6.669255 6.902878 7.108067 6.858668 26 C 7.185401 7.738159 8.085872 8.398480 8.166544 27 C 8.395155 8.845844 9.060536 9.374144 9.232084 28 C 8.671337 9.023220 9.011954 9.237248 9.179284 29 C 7.811060 8.135667 7.976677 8.089810 8.045891 30 C 6.495224 6.917448 6.854017 6.941782 6.802586 31 C 10.039980 10.321338 10.227088 10.456807 10.465236 32 H 5.615907 6.274328 6.965820 6.538012 5.694151 33 H 5.520070 6.125504 6.004351 4.883151 3.866475 34 H 1.082884 2.109482 3.402505 3.827952 3.433445 35 H 3.300602 2.195941 1.088185 2.160659 3.330569 36 H 3.478974 4.380939 4.358136 3.683999 2.728038 37 H 5.538263 6.326234 7.149073 7.560648 7.142141 38 H 7.237560 7.865286 8.396876 8.771643 8.476538 39 H 9.261870 9.714666 10.001575 10.371852 10.229775 40 H 8.306393 8.542953 8.202898 8.235175 8.266154 41 H 5.937023 6.333134 6.118843 6.072962 5.935558 42 H 4.305254 5.242186 5.253393 4.230481 2.932719 43 H 4.676237 5.872497 6.281185 5.509591 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586779 2.540218 1.475023 0.000000 26 C 6.096943 4.721643 3.025051 2.507421 1.400789 27 C 7.281527 5.973492 4.408037 3.778606 2.421870 28 C 7.448665 6.305939 5.209631 4.268498 2.793600 29 C 6.486120 5.516507 4.953228 3.763932 2.421399 30 C 5.124791 4.130411 3.771744 2.484810 1.400264 31 C 8.829762 7.726979 6.623926 5.706903 4.232017 32 H 6.321306 7.339928 9.052543 9.476333 10.909270 33 H 4.999059 6.449848 8.782958 8.594985 9.769447 34 H 2.969140 3.077018 4.280066 4.703074 6.054293 35 H 4.841389 5.243118 6.652481 6.263828 6.981036 36 H 1.085548 2.129266 4.483626 3.906539 4.937327 37 H 4.931063 3.482312 1.080016 2.211309 2.944226 38 H 6.291861 4.839881 2.725612 2.734132 2.161299 39 H 8.227174 6.869162 5.071898 4.655413 3.406644 40 H 6.949091 6.155184 5.896399 4.634514 3.406246 41 H 4.466428 3.729712 4.035397 2.673208 2.145416 42 H 2.752652 4.145293 6.481078 6.199358 7.341291 43 H 3.076889 4.101363 6.080549 6.111894 7.380169 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414728 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926648 13.249839 13.639911 12.770322 11.392988 33 H 11.046712 12.169661 12.156914 11.016199 9.767003 34 H 6.987722 8.268389 8.716414 7.998926 6.666729 35 H 8.113758 8.972411 8.842451 7.824563 6.827704 36 H 6.255982 7.319339 7.302882 6.216851 4.927129 37 H 2.914999 4.248628 5.283834 5.309266 4.310822 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149288 1.083499 42 H 8.599518 9.712807 9.737407 8.652836 7.386891 43 H 8.469166 9.681054 9.932953 9.029710 7.719402 31 32 33 34 35 31 C 0.000000 32 H 15.055167 0.000000 33 H 13.448019 4.165316 0.000000 34 H 10.114864 5.563435 6.090515 0.000000 35 H 9.972446 8.010256 6.995552 4.185517 0.000000 36 H 8.621946 6.890955 4.865851 3.979691 5.081194 37 H 6.626606 9.742623 9.760786 4.969234 7.443493 38 H 4.587933 11.772319 11.255434 6.879413 8.489994 39 H 2.672046 14.060924 13.148011 9.054540 9.897394 40 H 2.673183 13.251734 11.202780 8.614212 7.985251 41 H 4.603185 10.767603 8.885497 6.259314 6.130395 42 H 11.044846 5.193441 2.568808 4.792209 6.214296 43 H 11.292355 4.797412 3.536028 4.764029 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605474 2.255810 0.000000 39 H 8.318937 4.703374 2.462611 0.000000 40 H 6.540173 6.331054 4.957273 4.297940 0.000000 41 H 4.123343 4.781270 4.293427 4.957437 2.486198 42 H 2.492685 7.489867 8.827425 10.679867 8.921167 43 H 3.226469 6.963457 8.497939 10.548412 9.471106 41 42 43 41 H 0.000000 42 H 6.570987 0.000000 43 H 7.095753 1.782416 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): 0.3255872 0.0636694 0.0617264 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 2864.6320754903 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000019 -0.000016 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 2413 1999. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3293 2688. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 3 cycles NFock= 3 Conv=0.95D-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 0.000001625 -0.000000446 -0.000000079 2 9 -0.000000699 -0.000002232 0.000000367 3 9 -0.000001870 0.000001323 -0.000000048 4 8 0.000001143 0.000000728 -0.000000203 5 1 0.000001202 0.000000897 -0.000000201 6 7 -0.000000578 0.000002501 -0.000000410 7 7 0.000000694 0.000001765 -0.000000315 8 7 -0.000000106 0.000002140 -0.000000361 9 7 0.000000190 -0.000000210 0.000000162 10 7 -0.000000278 -0.000002096 0.000000392 11 6 0.000000252 0.000001934 -0.000000294 12 6 -0.000000807 0.000002523 -0.000000320 13 6 0.000000027 0.000002071 -0.000000347 14 6 0.000000280 0.000001031 -0.000000197 15 6 -0.000000591 0.000000352 -0.000000069 16 6 -0.000000140 -0.000000716 0.000000197 17 6 -0.000000881 -0.000001394 0.000000292 18 6 -0.000001892 -0.000001215 0.000000247 19 6 -0.000001932 -0.000000266 0.000000150 20 6 -0.000001636 0.000000410 -0.000000011 21 6 -0.000000067 0.000000666 -0.000000154 22 6 0.000000516 0.000000039 -0.000000035 23 6 0.000001686 -0.000000845 0.000000111 24 6 0.000000862 -0.000000666 0.000000065 25 6 0.000000636 -0.000001033 0.000000136 26 6 0.000001426 -0.000001458 0.000000049 27 6 0.000001140 -0.000001936 0.000000229 28 6 0.000000167 -0.000001605 0.000000214 29 6 -0.000000513 -0.000000989 0.000000033 30 6 -0.000000340 -0.000000920 0.000000064 31 6 -0.000000111 -0.000001781 0.000000504 32 1 0.000000679 0.000001764 -0.000000346 33 1 -0.000001422 0.000002879 -0.000000402 34 1 0.000000508 -0.000000843 0.000000112 35 1 -0.000002358 -0.000001739 0.000000429 36 1 -0.000000620 0.000001079 -0.000000141 37 1 0.000002296 -0.000001347 0.000000090 38 1 0.000002103 -0.000001617 0.000000199 39 1 0.000001664 -0.000002155 0.000000333 40 1 -0.000001294 -0.000000901 0.000000227 41 1 -0.000000891 -0.000000442 0.000000118 42 1 -0.000000675 0.000002268 -0.000000344 43 1 0.000000606 0.000002483 -0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002879 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 0.000000472 RMS 0.000000100 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 35 DE= 2.27D-12 DEPred=-4.26D-12 R=-5.34D-01 Trust test=-5.34D-01 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00095 0.00262 0.00487 0.01061 0.01134 Eigenvalues --- 0.01382 0.01535 0.01552 0.01768 0.01792 Eigenvalues --- 0.01800 0.01894 0.01902 0.02045 0.02080 Eigenvalues --- 0.02098 0.02145 0.02151 0.02181 0.02187 Eigenvalues --- 0.02205 0.02217 0.02225 0.02352 0.02395 Eigenvalues --- 0.02488 0.02513 0.02544 0.02571 0.02630 Eigenvalues --- 0.03076 0.03339 0.04555 0.05304 0.05725 Eigenvalues --- 0.05864 0.05965 0.06369 0.07085 0.07613 Eigenvalues --- 0.08285 0.08961 0.09210 0.11217 0.12877 Eigenvalues --- 0.13104 0.14838 0.15708 0.15920 0.15949 Eigenvalues --- 0.15995 0.16001 0.16007 0.16024 0.16120 Eigenvalues --- 0.16463 0.17436 0.17769 0.20326 0.21009 Eigenvalues --- 0.21988 0.22296 0.22723 0.22936 0.23500 Eigenvalues --- 0.23759 0.24007 0.24356 0.24624 0.24816 Eigenvalues --- 0.25011 0.25343 0.25985 0.26172 0.28192 Eigenvalues --- 0.29387 0.29900 0.31001 0.31394 0.32970 Eigenvalues --- 0.33225 0.33579 0.34297 0.34446 0.34855 Eigenvalues --- 0.34984 0.35121 0.35224 0.35298 0.35386 Eigenvalues --- 0.35426 0.35457 0.35580 0.35673 0.35891 Eigenvalues --- 0.35948 0.36109 0.37428 0.40073 0.42044 Eigenvalues --- 0.42481 0.43653 0.45750 0.45998 0.46294 Eigenvalues --- 0.46793 0.47746 0.48446 0.49086 0.49425 Eigenvalues --- 0.50758 0.51525 0.51910 0.52399 0.53947 Eigenvalues --- 0.54963 0.55947 0.56832 0.58673 0.61890 Eigenvalues --- 0.64517 0.67425 1.29630 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.70987985D-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: 0.14582 0.85418 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 -0.00000 0.00000 3.29601 R2 3.24046 -0.00000 -0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 -0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60752 0.00000 -0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 0.00000 0.00000 -0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 -0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 -0.00000 0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 -0.00000 0.00000 -0.00000 2.74779 R13 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-0.00132 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.685127D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582903 5.331201 7.264148 2 9 0 -1.126006 7.964898 3.820231 3 9 0 3.877078 9.621374 3.832049 4 8 0 3.100075 5.639934 4.899425 5 1 0 3.275093 5.388970 3.970584 6 7 0 5.296550 7.400562 0.961289 7 7 0 4.416034 5.999743 2.488758 8 7 0 4.967718 7.072065 3.097029 9 7 0 2.037251 7.549117 8.475043 10 7 0 -0.334692 9.377319 15.478917 11 6 0 4.635397 6.244794 1.209161 12 6 0 5.483596 7.895722 2.170851 13 6 0 4.926133 7.189529 4.545747 14 6 0 3.519086 6.945289 5.055738 15 6 0 2.407025 8.020740 4.910693 16 6 0 1.047493 7.532777 4.565273 17 6 0 0.103306 8.392296 4.139265 18 6 0 0.339740 9.824172 4.264405 19 6 0 1.628843 10.191336 4.201987 20 6 0 2.656112 9.361244 4.347045 21 6 0 3.043501 7.598261 6.287085 22 6 0 2.260656 6.935970 7.350811 23 6 0 0.956803 5.544706 8.846194 24 6 0 1.298779 6.773331 9.341067 25 6 0 0.947368 7.316160 10.666789 26 6 0 0.338559 6.517225 11.643141 27 6 0 0.005122 7.043009 12.881065 28 6 0 0.283824 8.385921 13.160686 29 6 0 0.897060 9.192511 12.196478 30 6 0 1.225117 8.656912 10.960010 31 6 0 -0.058796 8.935574 14.445029 32 1 0 4.306304 5.565839 0.436144 33 1 0 5.967352 8.828074 2.423252 34 1 0 0.817145 6.480064 4.671917 35 1 0 -0.478111 10.459447 4.598610 36 1 0 3.666278 8.391701 6.688356 37 1 0 0.375635 4.764105 9.314531 38 1 0 0.129700 5.471906 11.442262 39 1 0 -0.465082 6.421878 13.635032 40 1 0 1.111195 10.231500 12.420775 41 1 0 1.700126 9.271249 10.204413 42 1 0 5.297145 8.175414 4.815664 43 1 0 5.570584 6.422163 4.984050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112251 0.000000 3 F 5.953833 5.270190 0.000000 4 O 2.826490 4.942659 4.194627 0.000000 5 H 3.703296 5.101733 4.277245 0.977936 0.000000 6 N 7.602596 7.052748 3.897201 4.840788 4.145920 7 N 5.592667 6.029001 3.900144 2.769932 1.967384 8 N 5.643798 6.201100 2.868576 2.964409 2.541828 9 N 2.567460 5.643256 5.407088 4.190421 5.146711 10 N 9.355783 11.770559 12.387417 11.734195 12.703511 11 C 6.842166 6.555166 4.342336 4.042414 3.195046 12 C 6.908969 6.812641 2.884156 4.267888 3.794777 13 C 4.692576 6.144588 2.742946 2.420913 2.509733 14 C 3.351292 4.913548 2.964288 1.379840 1.912909 15 C 3.667636 3.697909 2.426223 2.479655 2.926357 16 C 3.523851 2.337929 3.592550 2.812047 3.148296 17 C 4.617835 1.340022 3.980750 4.139320 4.371344 18 C 5.543528 2.408859 3.569429 5.052776 5.326692 19 C 5.744550 3.562577 2.348675 4.833861 5.081969 20 C 5.089452 4.065923 1.350425 3.788190 4.037800 21 C 2.868373 4.858454 3.288622 2.400802 3.209483 22 C 1.744174 4.999316 4.712314 2.897176 3.853340 23 C 1.714776 5.954471 7.091465 4.492179 5.400953 24 C 2.544417 6.146465 6.716268 4.925184 5.887644 25 C 3.990230 7.182973 7.785299 6.380155 7.346531 26 C 4.704320 8.089414 9.119760 7.339845 8.292426 27 C 6.080250 9.177583 10.174709 8.674903 9.634585 28 C 6.766690 9.455632 10.072799 9.149872 10.118665 29 C 6.301427 8.704099 8.889775 8.409582 9.369487 30 C 4.984754 7.548716 7.666219 7.024836 7.983353 31 C 8.200716 10.722289 11.340052 10.581034 11.550204 32 H 7.354835 6.835022 5.306955 4.623997 3.686047 33 H 7.408494 7.280958 2.642589 4.951459 4.633566 34 H 2.936994 2.589582 4.465020 2.443226 2.779184 35 H 6.136104 2.692288 4.500851 6.010126 6.339613 36 H 3.746818 5.601275 3.116893 3.330628 4.068870 37 H 2.446051 6.533554 8.118546 5.261447 6.111881 38 H 4.425860 8.117090 9.443319 7.187495 8.107178 39 H 6.780265 9.957311 11.188816 9.467451 10.414286 40 H 7.129253 9.171254 9.043703 9.033761 9.976887 41 H 4.917610 7.102912 6.743051 6.579454 7.510874 42 H 5.280172 6.503235 2.252752 3.356008 3.545014 43 H 4.721297 6.969851 3.798686 2.592770 2.713647 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191557 6.625313 6.143147 0.000000 10 N 15.696496 14.238035 13.665317 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825897 15.431799 12 C 1.320307 2.198976 1.342515 7.193071 14.599734 13 C 3.609721 2.430432 1.454067 4.890226 12.328703 14 C 4.486777 2.878881 2.439497 3.775194 11.375809 15 C 4.932725 3.739828 3.278187 3.614381 11.002031 16 C 5.573211 4.243722 4.211432 4.033136 11.154389 17 C 6.168700 5.200779 5.147016 4.821832 11.390778 18 C 6.430741 5.864755 5.509541 5.078079 11.243657 19 C 5.634060 5.317240 4.700944 5.040548 11.475506 20 C 4.720120 4.224955 3.485169 4.550512 11.526654 21 C 5.786140 4.343546 3.762439 2.408758 9.953241 22 C 7.089323 5.400161 5.043944 1.299906 8.874803 23 C 9.189632 7.251919 7.174480 2.307116 7.768520 24 C 9.305712 7.567684 7.248335 1.377382 6.864560 25 C 10.635754 8.980244 8.574617 2.458834 5.389678 26 C 11.809485 10.034756 9.735142 3.739947 4.831830 27 C 13.046384 11.337750 10.970668 4.878393 3.509033 28 C 13.225871 11.690126 11.177758 5.072475 2.596079 29 C 12.198200 10.808181 10.191493 4.224909 3.510808 30 C 10.868736 9.434226 8.851287 2.839337 4.834512 31 C 14.589286 13.099451 12.550522 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585213 16.197260 33 H 2.150605 3.226506 2.129980 7.328410 14.507509 34 H 5.889071 4.236613 4.478615 4.134646 11.247758 35 H 7.478877 6.949323 6.586817 5.461117 10.934928 36 H 6.036509 4.890830 4.041387 2.560454 9.708407 37 H 10.047038 8.027627 8.066675 3.349926 7.732138 38 H 11.843431 9.940649 9.778028 4.093647 5.635823 39 H 13.956289 12.175505 11.873819 5.844470 3.485906 40 H 12.524026 11.290469 10.572939 4.860201 3.488904 41 H 10.093022 8.809667 8.125791 2.463760 5.654390 42 H 3.931489 3.305207 2.068721 4.940669 12.118875 43 H 4.149092 2.781709 2.084866 5.093280 12.399495 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066079 3.617346 1.516418 0.000000 15 C 4.671291 4.121608 2.677686 1.553806 0.000000 16 C 5.078921 5.054107 3.893848 2.587368 1.485177 17 C 5.808366 5.750545 4.987137 3.821165 2.457697 18 C 6.371744 5.878873 5.296744 4.361469 2.818460 19 C 5.794098 4.924884 4.472264 3.852107 2.412326 20 C 4.845219 3.857232 3.147829 2.661543 1.475362 21 C 5.491021 4.794364 2.596849 1.472674 1.574181 22 C 6.620950 6.175796 3.877815 2.617460 2.674384 23 C 8.505671 8.401151 6.079051 4.784818 4.870530 24 C 8.805694 8.377616 6.027106 4.829428 4.734179 25 C 10.207649 9.648535 7.301627 6.183460 5.979940 26 C 11.287381 10.867196 8.477667 7.327542 7.201734 27 C 12.582127 12.060244 9.680668 8.578650 8.381642 28 C 12.898045 12.167761 9.858984 8.844915 8.526648 29 C 11.974361 11.100954 8.875756 7.931910 7.532311 30 C 10.607892 9.796090 7.549404 6.561431 6.196440 31 C 14.299089 13.507585 11.220248 10.243108 9.890438 32 H 1.080202 3.134259 4.461994 4.885002 5.445676 33 H 3.149835 1.080281 2.876448 4.058185 4.417588 34 H 5.159949 5.480437 4.171696 2.768436 2.226750 35 H 7.443092 6.928828 6.316725 5.341896 3.790606 36 H 5.964057 4.894537 2.761019 2.186141 2.209845 37 H 9.275507 9.323651 7.023604 5.725048 5.841748 38 H 11.207810 10.977165 8.574259 7.378786 7.371849 39 H 13.433112 12.999478 10.595735 9.473745 9.323060 40 H 12.410242 11.385723 9.264092 8.416703 7.935236 41 H 9.934274 8.985813 6.838215 5.935281 5.485158 42 H 4.143919 2.666088 1.087416 2.175393 2.895816 43 H 3.893048 3.176953 1.093744 2.118358 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359607 1.341824 0.000000 20 C 2.445112 2.738403 2.363623 1.328675 0.000000 21 C 2.636849 3.726710 4.044284 3.615650 2.649893 22 C 3.096314 4.133893 4.643009 4.572930 3.880845 23 C 4.720904 5.567082 6.299793 6.603898 6.139704 24 C 4.842324 5.577539 5.999990 6.180763 5.786182 25 C 6.106181 6.669264 6.902888 7.108074 6.858670 26 C 7.185412 7.738178 8.085892 8.398494 8.166549 27 C 8.395165 8.845862 9.060556 9.374157 9.232089 28 C 8.671342 9.023229 9.011965 9.237255 9.179285 29 C 7.811058 8.135667 7.976678 8.089811 8.045890 30 C 6.495221 6.917446 6.854015 6.941781 6.802584 31 C 10.039985 10.321347 10.227099 10.456815 10.465238 32 H 5.615906 6.274325 6.965817 6.538012 5.694153 33 H 5.520060 6.125491 6.004338 4.883139 3.866466 34 H 1.082884 2.109482 3.402504 3.827953 3.433445 35 H 3.300602 2.195941 1.088185 2.160659 3.330569 36 H 3.478974 4.380940 4.358138 3.684000 2.728037 37 H 5.538266 6.326240 7.149080 7.560653 7.142142 38 H 7.237576 7.865312 8.396902 8.771660 8.476545 39 H 9.261884 9.714690 10.001600 10.371869 10.229782 40 H 8.306387 8.542945 8.202891 8.235171 8.266150 41 H 5.937012 6.333121 6.118830 6.072953 5.935552 42 H 4.305255 5.242186 5.253395 4.230483 2.932721 43 H 4.676237 5.872496 6.281184 5.509592 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540218 1.475023 0.000000 26 C 6.096941 4.721642 3.025051 2.507421 1.400789 27 C 7.281526 5.973491 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209630 4.268498 2.793600 29 C 6.486121 5.516508 4.953227 3.763932 2.421399 30 C 5.124792 4.130412 3.771742 2.484810 1.400264 31 C 8.829763 7.726979 6.623925 5.706903 4.232017 32 H 6.321307 7.339929 9.052543 9.476333 10.909270 33 H 4.999055 6.449845 8.782955 8.594981 9.769444 34 H 2.969140 3.077019 4.280069 4.703077 6.054296 35 H 4.841392 5.243123 6.652490 6.263839 6.981049 36 H 1.085548 2.129266 4.483626 3.906539 4.937326 37 H 4.931063 3.482312 1.080016 2.211309 2.944225 38 H 6.291858 4.839879 2.725614 2.734131 2.161298 39 H 8.227172 6.869161 5.071899 4.655412 3.406644 40 H 6.949094 6.155186 5.896398 4.634514 3.406246 41 H 4.466431 3.729714 4.035395 2.673208 2.145416 42 H 2.752652 4.145294 6.481077 6.199358 7.341290 43 H 3.076890 4.101363 6.080548 6.111893 7.380168 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926648 13.249840 13.639911 12.770323 11.392989 33 H 11.046705 12.169655 12.156911 11.016198 9.767002 34 H 6.987731 8.268397 8.716417 7.998923 6.666725 35 H 8.113783 8.972437 8.842466 7.824565 6.827704 36 H 6.255979 7.319336 7.302882 6.216854 4.927133 37 H 2.915000 4.248628 5.283833 5.309263 4.310820 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149288 1.083499 42 H 8.599512 9.712803 9.737407 8.652841 7.386897 43 H 8.469157 9.681046 9.932953 9.029716 7.719410 31 32 33 34 35 31 C 0.000000 32 H 15.055168 0.000000 33 H 13.448016 4.165316 0.000000 34 H 10.114866 5.563435 6.090508 0.000000 35 H 9.972462 8.010253 6.995538 4.185516 0.000000 36 H 8.621946 6.890956 4.865848 3.979691 5.081198 37 H 6.626605 9.742623 9.760783 4.969237 7.443501 38 H 4.587934 11.772318 11.255425 6.879428 8.490027 39 H 2.672046 14.060924 13.148004 9.054552 9.897426 40 H 2.673183 13.251735 11.202782 8.614205 7.985243 41 H 4.603185 10.767604 8.885499 6.259304 6.130380 42 H 11.044846 5.193442 2.568809 4.792210 6.214298 43 H 11.292355 4.797410 3.536031 4.764028 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605468 2.255815 0.000000 39 H 8.318933 4.703376 2.462611 0.000000 40 H 6.540179 6.331051 4.957273 4.297940 0.000000 41 H 4.123350 4.781267 4.293427 4.957438 2.486198 42 H 2.492686 7.489866 8.827414 10.679859 8.921176 43 H 3.226471 6.963456 8.497924 10.548401 9.471118 41 42 43 41 H 0.000000 42 H 6.570998 0.000000 43 H 7.095768 1.782416 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): 0.3255871 0.0636694 0.0617263 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 2864.6319817915 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000018 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 953. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2852 1710. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 953. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2581 817. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001656 -0.000000429 -0.000000057 2 9 -0.000000672 -0.000002216 0.000000388 3 9 -0.000001882 0.000001317 -0.000000108 4 8 0.000001158 0.000000721 -0.000000158 5 1 0.000001201 0.000000916 -0.000000228 6 7 -0.000000578 0.000002442 -0.000000376 7 7 0.000000583 0.000001796 -0.000000307 8 7 -0.000000127 0.000002098 -0.000000356 9 7 0.000000177 -0.000000147 0.000000124 10 7 -0.000000274 -0.000002083 0.000000403 11 6 0.000000312 0.000002012 -0.000000346 12 6 -0.000000734 0.000002512 -0.000000391 13 6 0.000000031 0.000002053 -0.000000326 14 6 0.000000251 0.000000992 -0.000000236 15 6 -0.000000579 0.000000319 0.000000023 16 6 -0.000000177 -0.000000702 0.000000142 17 6 -0.000000871 -0.000001451 0.000000299 18 6 -0.000001908 -0.000001084 0.000000257 19 6 -0.000002020 -0.000000426 0.000000193 20 6 -0.000001538 0.000000520 -0.000000039 21 6 -0.000000108 0.000000702 -0.000000169 22 6 0.000000514 -0.000000010 -0.000000051 23 6 0.000001674 -0.000000884 0.000000110 24 6 0.000000862 -0.000000695 0.000000069 25 6 0.000000638 -0.000001023 0.000000108 26 6 0.000001320 -0.000001468 0.000000141 27 6 0.000001069 -0.000001781 0.000000214 28 6 0.000000157 -0.000001544 0.000000302 29 6 -0.000000491 -0.000001107 0.000000188 30 6 -0.000000276 -0.000000842 0.000000143 31 6 -0.000000053 -0.000001901 0.000000244 32 1 0.000000671 0.000001774 -0.000000318 33 1 -0.000001395 0.000002863 -0.000000399 34 1 0.000000514 -0.000000855 0.000000112 35 1 -0.000002341 -0.000001755 0.000000450 36 1 -0.000000594 0.000001067 -0.000000132 37 1 0.000002288 -0.000001348 0.000000090 38 1 0.000002026 -0.000001607 0.000000152 39 1 0.000001599 -0.000002126 0.000000260 40 1 -0.000001212 -0.000000957 0.000000229 41 1 -0.000000800 -0.000000466 0.000000141 42 1 -0.000000675 0.000002298 -0.000000348 43 1 0.000000606 0.000002505 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002863 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 0.000000126 RMS 0.000000026 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 36 DE= -2.50D-11 DEPred=-3.69D-11 R= 6.79D-01 Trust test= 6.79D-01 RLast= 4.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00199 0.00236 0.00439 0.01011 0.01128 Eigenvalues --- 0.01357 0.01521 0.01553 0.01753 0.01790 Eigenvalues --- 0.01800 0.01894 0.01897 0.02043 0.02079 Eigenvalues --- 0.02098 0.02145 0.02151 0.02181 0.02186 Eigenvalues --- 0.02205 0.02217 0.02220 0.02352 0.02380 Eigenvalues --- 0.02494 0.02513 0.02547 0.02570 0.02631 Eigenvalues --- 0.03079 0.03320 0.04581 0.05296 0.05720 Eigenvalues --- 0.05871 0.05941 0.06282 0.07063 0.07601 Eigenvalues --- 0.08259 0.08956 0.09186 0.11062 0.12883 Eigenvalues --- 0.12950 0.14418 0.15716 0.15916 0.15943 Eigenvalues --- 0.15993 0.16001 0.16007 0.16021 0.16122 Eigenvalues --- 0.16458 0.17296 0.17761 0.20340 0.20956 Eigenvalues --- 0.21976 0.22266 0.22666 0.22927 0.23491 Eigenvalues --- 0.23762 0.23969 0.24356 0.24625 0.24751 Eigenvalues --- 0.25010 0.25350 0.25948 0.26152 0.28109 Eigenvalues --- 0.29388 0.29875 0.30838 0.31349 0.32972 Eigenvalues --- 0.33212 0.33576 0.34303 0.34437 0.34832 Eigenvalues --- 0.34984 0.35122 0.35225 0.35297 0.35387 Eigenvalues --- 0.35423 0.35453 0.35578 0.35675 0.35890 Eigenvalues --- 0.35946 0.36106 0.37411 0.39907 0.42006 Eigenvalues --- 0.42481 0.43606 0.45750 0.45953 0.46215 Eigenvalues --- 0.46749 0.47732 0.48452 0.49007 0.49273 Eigenvalues --- 0.50537 0.51375 0.51915 0.52393 0.53807 Eigenvalues --- 0.54885 0.55865 0.56821 0.58632 0.61800 Eigenvalues --- 0.64528 0.67320 1.29611 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.15258160D-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: 0.83192 0.16808 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 -0.00000 0.00000 0.00000 3.29601 R2 3.24046 0.00000 -0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 -0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 -0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 -0.00000 0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 -0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 -0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 0.00000 -0.00000 0.00000 0.00000 2.45647 R14 2.60288 -0.00000 0.00000 -0.00000 -0.00000 2.60288 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 -0.00000 -0.00000 0.00000 0.00000 2.04129 R17 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 0.00000 -0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 -0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 -0.00000 -0.00000 0.00000 0.00000 2.06688 R21 2.93627 0.00000 -0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 -0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 -0.00000 -0.00000 0.00000 -0.00000 2.97477 R26 2.54359 -0.00000 -0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 -0.00000 -0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 0.00000 -0.00000 0.00000 0.00000 2.53568 R30 2.05637 0.00000 -0.00000 0.00000 0.00000 2.05637 R31 2.51083 -0.00000 -0.00000 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0.00000 0.00000 0.00090 D110 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 -0.00000 0.00000 0.00000 -3.13943 D112 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.142544D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582907 5.331200 7.264149 2 9 0 -1.126007 7.964897 3.820236 3 9 0 3.877078 9.621373 3.832046 4 8 0 3.100076 5.639934 4.899425 5 1 0 3.275091 5.388970 3.970585 6 7 0 5.296550 7.400562 0.961288 7 7 0 4.416029 5.999745 2.488757 8 7 0 4.967717 7.072065 3.097028 9 7 0 2.037252 7.549118 8.475043 10 7 0 -0.334697 9.377319 15.478916 11 6 0 4.635393 6.244796 1.209160 12 6 0 5.483599 7.895720 2.170850 13 6 0 4.926134 7.189529 4.545746 14 6 0 3.519087 6.945289 5.055738 15 6 0 2.407026 8.020740 4.910693 16 6 0 1.047493 7.532777 4.565276 17 6 0 0.103306 8.392295 4.139268 18 6 0 0.339740 9.824171 4.264406 19 6 0 1.628843 10.191335 4.201987 20 6 0 2.656113 9.361244 4.347044 21 6 0 3.043503 7.598262 6.287085 22 6 0 2.260658 6.935970 7.350812 23 6 0 0.956807 5.544705 8.846195 24 6 0 1.298781 6.773331 9.341067 25 6 0 0.947369 7.316160 10.666789 26 6 0 0.338558 6.517225 11.643140 27 6 0 0.005120 7.043009 12.881064 28 6 0 0.283822 8.385921 13.160685 29 6 0 0.897059 9.192511 12.196478 30 6 0 1.225118 8.656912 10.960011 31 6 0 -0.058799 8.935574 14.445028 32 1 0 4.306297 5.565842 0.436143 33 1 0 5.967358 8.828071 2.423251 34 1 0 0.817145 6.480064 4.671920 35 1 0 -0.478110 10.459447 4.598612 36 1 0 3.666279 8.391701 6.688355 37 1 0 0.375640 4.764104 9.314532 38 1 0 0.129699 5.471906 11.442260 39 1 0 -0.465086 6.421879 13.635030 40 1 0 1.111194 10.231500 12.420775 41 1 0 1.700128 9.271249 10.204414 42 1 0 5.297146 8.175414 4.815663 43 1 0 5.570585 6.422163 4.984049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112251 0.000000 3 F 5.953833 5.270190 0.000000 4 O 2.826488 4.942659 4.194626 0.000000 5 H 3.703294 5.101732 4.277244 0.977936 0.000000 6 N 7.602596 7.052751 3.897199 4.840789 4.145921 7 N 5.592664 6.028998 3.900139 2.769931 1.967383 8 N 5.643797 6.201101 2.868574 2.964409 2.541828 9 N 2.567460 5.643253 5.407090 4.190420 5.146711 10 N 9.355783 11.770553 12.387420 11.734195 12.703511 11 C 6.842164 6.555165 4.342332 4.042414 3.195046 12 C 6.908968 6.812645 2.884156 4.267889 3.794778 13 C 4.692575 6.144588 2.742946 2.420913 2.509734 14 C 3.351291 4.913549 2.964288 1.379840 1.912909 15 C 3.667636 3.697909 2.426223 2.479655 2.926355 16 C 3.523851 2.337929 3.592549 2.812047 3.148294 17 C 4.617835 1.340022 3.980750 4.139320 4.371343 18 C 5.543529 2.408859 3.569429 5.052777 5.326690 19 C 5.744550 3.562577 2.348675 4.833860 5.081967 20 C 5.089452 4.065924 1.350424 3.788189 4.037798 21 C 2.868373 4.858454 3.288623 2.400802 3.209482 22 C 1.744174 4.999315 4.712315 2.897176 3.853339 23 C 1.714776 5.954469 7.091466 4.492177 5.400951 24 C 2.544417 6.146462 6.716269 4.925184 5.887643 25 C 3.990230 7.182968 7.785301 6.380154 7.346530 26 C 4.704320 8.089409 9.119761 7.339844 8.292424 27 C 6.080250 9.177577 10.174710 8.674902 9.634583 28 C 6.766690 9.455626 10.072802 9.149872 10.118664 29 C 6.301427 8.704094 8.889778 8.409582 9.369487 30 C 4.984754 7.548712 7.666222 7.024836 7.983352 31 C 8.200716 10.722283 11.340054 10.581033 11.550203 32 H 7.354833 6.835018 5.306950 4.623997 3.686047 33 H 7.408495 7.280965 2.642594 4.951461 4.633568 34 H 2.936993 2.589582 4.465020 2.443226 2.779183 35 H 6.136106 2.692288 4.500850 6.010126 6.339612 36 H 3.746818 5.601274 3.116894 3.330628 4.068870 37 H 2.446051 6.533553 8.118546 5.261445 6.111878 38 H 4.425859 8.117084 9.443320 7.187494 8.107177 39 H 6.780264 9.957304 11.188818 9.467450 10.414285 40 H 7.129253 9.171250 9.043706 9.033761 9.976886 41 H 4.917610 7.102909 6.743054 6.579454 7.510874 42 H 5.280170 6.503236 2.252753 3.356008 3.545014 43 H 4.721295 6.969851 3.798686 2.592770 2.713648 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191558 6.625312 6.143147 0.000000 10 N 15.696498 14.238034 13.665318 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431799 12 C 1.320307 2.198975 1.342515 7.193072 14.599736 13 C 3.609721 2.430432 1.454067 4.890226 12.328704 14 C 4.486777 2.878880 2.439497 3.775194 11.375810 15 C 4.932725 3.739825 3.278187 3.614381 11.002030 16 C 5.573213 4.243718 4.211432 4.033134 11.154386 17 C 6.168702 5.200775 5.147016 4.821830 11.390774 18 C 6.430742 5.864750 5.509540 5.078078 11.243654 19 C 5.634060 5.317235 4.700943 5.040548 11.475506 20 C 4.720120 4.224951 3.485168 4.550513 11.526655 21 C 5.786141 4.343544 3.762439 2.408758 9.953242 22 C 7.089323 5.400159 5.043943 1.299906 8.874803 23 C 9.189632 7.251916 7.174479 2.307116 7.768520 24 C 9.305712 7.567682 7.248335 1.377382 6.864560 25 C 10.635754 8.980242 8.574617 2.458834 5.389678 26 C 11.809485 10.034754 9.735142 3.739947 4.831830 27 C 13.046384 11.337749 10.970668 4.878393 3.509033 28 C 13.225872 11.690125 11.177759 5.072475 2.596079 29 C 12.198201 10.808179 10.191493 4.224909 3.510808 30 C 10.868737 9.434224 8.851287 2.839337 4.834512 31 C 14.589287 13.099450 12.550523 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585212 16.197258 33 H 2.150605 3.226506 2.129980 7.328413 14.507513 34 H 5.889073 4.236611 4.478616 4.134644 11.247754 35 H 7.478878 6.949318 6.586816 5.461115 10.934924 36 H 6.036509 4.890829 4.041387 2.560455 9.708409 37 H 10.047038 8.027625 8.066673 3.349925 7.732138 38 H 11.843431 9.940647 9.778028 4.093647 5.635823 39 H 13.956289 12.175503 11.873819 5.844470 3.485907 40 H 12.524028 11.290467 10.572940 4.860201 3.488904 41 H 10.093023 8.809666 8.125791 2.463760 5.654390 42 H 3.931489 3.305207 2.068721 4.940670 12.118877 43 H 4.149092 2.781711 2.084866 5.093281 12.399497 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617347 1.516418 0.000000 15 C 4.671289 4.121610 2.677686 1.553806 0.000000 16 C 5.078920 5.054110 3.893848 2.587368 1.485177 17 C 5.808364 5.750548 4.987138 3.821165 2.457697 18 C 6.371741 5.878876 5.296744 4.361469 2.818461 19 C 5.794094 4.924886 4.472263 3.852107 2.412326 20 C 4.845215 3.857234 3.147828 2.661542 1.475362 21 C 5.491020 4.794365 2.596849 1.472674 1.574181 22 C 6.620949 6.175797 3.877814 2.617459 2.674384 23 C 8.505669 8.401151 6.079051 4.784817 4.870529 24 C 8.805693 8.377617 6.027106 4.829428 4.734179 25 C 10.207648 9.648536 7.301628 6.183460 5.979939 26 C 11.287380 10.867197 8.477667 7.327542 7.201733 27 C 12.582126 12.060245 9.680669 8.578650 8.381641 28 C 12.898044 12.167763 9.858985 8.844916 8.526648 29 C 11.974360 11.100956 8.875758 7.931910 7.532311 30 C 10.607891 9.796092 7.549405 6.561431 6.196440 31 C 14.299088 13.507587 11.220250 10.243109 9.890438 32 H 1.080202 3.134259 4.461994 4.885000 5.445673 33 H 3.149835 1.080281 2.876448 4.058187 4.417592 34 H 5.159949 5.480440 4.171696 2.768437 2.226750 35 H 7.443089 6.928831 6.316725 5.341896 3.790606 36 H 5.964056 4.894538 2.761019 2.186141 2.209845 37 H 9.275505 9.323651 7.023603 5.725047 5.841747 38 H 11.207809 10.977166 8.574259 7.378786 7.371848 39 H 13.433111 12.999480 10.595736 9.473745 9.323059 40 H 12.410241 11.385725 9.264093 8.416703 7.935236 41 H 9.934273 8.985815 6.838215 5.935281 5.485158 42 H 4.143919 2.666088 1.087416 2.175393 2.895816 43 H 3.893048 3.176952 1.093744 2.118358 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359607 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636849 3.726710 4.044284 3.615650 2.649894 22 C 3.096314 4.133892 4.643009 4.572930 3.880845 23 C 4.720903 5.567081 6.299793 6.603898 6.139704 24 C 4.842322 5.577537 5.999989 6.180764 5.786183 25 C 6.106178 6.669261 6.902887 7.108073 6.858670 26 C 7.185409 7.738173 8.085890 8.398493 8.166549 27 C 8.395162 8.845858 9.060553 9.374156 9.232089 28 C 8.671339 9.023225 9.011963 9.237255 9.179286 29 C 7.811056 8.135664 7.976676 8.089811 8.045891 30 C 6.495219 6.917443 6.854014 6.941782 6.802585 31 C 10.039982 10.321343 10.227096 10.456814 10.465239 32 H 5.615903 6.274321 6.965812 6.538006 5.694148 33 H 5.520066 6.125498 6.004344 4.883145 3.866471 34 H 1.082884 2.109482 3.402505 3.827953 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380939 4.358138 3.684000 2.728038 37 H 5.538265 6.326239 7.149080 7.560653 7.142142 38 H 7.237572 7.865308 8.396899 8.771659 8.476545 39 H 9.261881 9.714685 10.001596 10.371868 10.229782 40 H 8.306385 8.542943 8.202890 8.235171 8.266151 41 H 5.937011 6.333119 6.118830 6.072954 5.935553 42 H 4.305256 5.242187 5.253395 4.230483 2.932721 43 H 4.676237 5.872496 6.281184 5.509592 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096941 4.721642 3.025051 2.507421 1.400788 27 C 7.281527 5.973491 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209630 4.268498 2.793600 29 C 6.486122 5.516508 4.953227 3.763932 2.421399 30 C 5.124792 4.130412 3.771742 2.484810 1.400264 31 C 8.829763 7.726979 6.623925 5.706903 4.232017 32 H 6.321305 7.339927 9.052541 9.476331 10.909268 33 H 4.999057 6.449846 8.782956 8.594983 9.769446 34 H 2.969140 3.077018 4.280066 4.703074 6.054293 35 H 4.841392 5.243123 6.652491 6.263838 6.981047 36 H 1.085548 2.129266 4.483626 3.906540 4.937327 37 H 4.931063 3.482312 1.080016 2.211309 2.944225 38 H 6.291858 4.839879 2.725613 2.734131 2.161298 39 H 8.227172 6.869161 5.071899 4.655412 3.406644 40 H 6.949094 6.155186 5.896397 4.634514 3.406246 41 H 4.466431 3.729714 4.035395 2.673208 2.145416 42 H 2.752652 4.145293 6.481077 6.199358 7.341291 43 H 3.076890 4.101363 6.080547 6.111893 7.380169 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414728 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926645 13.249837 13.639909 12.770321 11.392987 33 H 11.046708 12.169657 12.156914 11.016202 9.767005 34 H 6.987727 8.268393 8.716413 7.998920 6.666723 35 H 8.113780 8.972433 8.842462 7.824563 6.827702 36 H 6.255980 7.319337 7.302883 6.216855 4.927134 37 H 2.915000 4.248628 5.283832 5.309263 4.310820 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149288 1.083499 42 H 8.599513 9.712804 9.737409 8.652842 7.386898 43 H 8.469158 9.681048 9.932955 9.029718 7.719411 31 32 33 34 35 31 C 0.000000 32 H 15.055166 0.000000 33 H 13.448020 4.165316 0.000000 34 H 10.114862 5.563434 6.090512 0.000000 35 H 9.972458 8.010248 6.995544 4.185516 0.000000 36 H 8.621948 6.890955 4.865850 3.979690 5.081197 37 H 6.626604 9.742620 9.760783 4.969235 7.443502 38 H 4.587934 11.772316 11.255427 6.879424 8.490024 39 H 2.672046 14.060921 13.148006 9.054548 9.897423 40 H 2.673183 13.251733 11.202786 8.614202 7.985241 41 H 4.603185 10.767603 8.885502 6.259302 6.130380 42 H 11.044848 5.193442 2.568809 4.792210 6.214298 43 H 11.292357 4.797411 3.536029 4.764028 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605469 2.255814 0.000000 39 H 8.318934 4.703375 2.462611 0.000000 40 H 6.540180 6.331050 4.957273 4.297940 0.000000 41 H 4.123351 4.781267 4.293427 4.957437 2.486198 42 H 2.492686 7.489865 8.827415 10.679861 8.921178 43 H 3.226472 6.963455 8.497925 10.548403 9.471120 41 42 43 41 H 0.000000 42 H 6.570999 0.000000 43 H 7.095769 1.782416 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): 0.3255873 0.0636694 0.0617264 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 2864.6321476676 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 7. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2336 1532. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2767 1241. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001612 -0.000000404 0.000000006 2 9 -0.000000609 -0.000002199 0.000000383 3 9 -0.000001789 0.000001339 -0.000000087 4 8 0.000001144 0.000000739 -0.000000157 5 1 0.000001225 0.000000911 -0.000000240 6 7 -0.000000646 0.000002461 -0.000000349 7 7 0.000000722 0.000001702 -0.000000341 8 7 -0.000000100 0.000002149 -0.000000349 9 7 0.000000253 -0.000000132 0.000000035 10 7 -0.000000235 -0.000002088 0.000000410 11 6 0.000000358 0.000001982 -0.000000380 12 6 -0.000000816 0.000002569 -0.000000428 13 6 0.000000009 0.000002048 -0.000000330 14 6 0.000000246 0.000000964 -0.000000187 15 6 -0.000000569 0.000000310 0.000000049 16 6 -0.000000201 -0.000000719 0.000000137 17 6 -0.000000903 -0.000001379 0.000000239 18 6 -0.000001904 -0.000001126 0.000000297 19 6 -0.000002153 -0.000000378 0.000000204 20 6 -0.000001567 0.000000489 -0.000000033 21 6 -0.000000092 0.000000686 -0.000000130 22 6 0.000000509 0.000000025 -0.000000075 23 6 0.000001624 -0.000000962 0.000000061 24 6 0.000000891 -0.000000728 0.000000056 25 6 0.000000620 -0.000001020 0.000000117 26 6 0.000001301 -0.000001510 0.000000270 27 6 0.000001145 -0.000001620 0.000000283 28 6 0.000000147 -0.000001509 0.000000381 29 6 -0.000000613 -0.000001189 0.000000316 30 6 -0.000000322 -0.000000722 0.000000197 31 6 -0.000000014 -0.000002012 -0.000000026 32 1 0.000000693 0.000001760 -0.000000311 33 1 -0.000001425 0.000002874 -0.000000397 34 1 0.000000515 -0.000000857 0.000000111 35 1 -0.000002313 -0.000001783 0.000000412 36 1 -0.000000598 0.000001057 -0.000000137 37 1 0.000002276 -0.000001350 0.000000095 38 1 0.000002065 -0.000001627 0.000000159 39 1 0.000001665 -0.000002128 0.000000233 40 1 -0.000001246 -0.000000988 0.000000186 41 1 -0.000000828 -0.000000448 0.000000100 42 1 -0.000000672 0.000002307 -0.000000349 43 1 0.000000596 0.000002504 -0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002874 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 0.000000330 RMS 0.000000064 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 37 DE= 4.55D-13 DEPred=-1.14D-12 R=-3.98D-01 Trust test=-3.98D-01 RLast= 1.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00131 0.00233 0.00506 0.01057 0.01114 Eigenvalues --- 0.01380 0.01530 0.01540 0.01757 0.01795 Eigenvalues --- 0.01801 0.01895 0.01904 0.02047 0.02082 Eigenvalues --- 0.02099 0.02146 0.02151 0.02180 0.02186 Eigenvalues --- 0.02205 0.02216 0.02221 0.02359 0.02396 Eigenvalues --- 0.02489 0.02513 0.02548 0.02572 0.02632 Eigenvalues --- 0.03044 0.03276 0.04580 0.05295 0.05701 Eigenvalues --- 0.05868 0.05976 0.06338 0.07073 0.07645 Eigenvalues --- 0.08277 0.08971 0.09208 0.11163 0.12856 Eigenvalues --- 0.13132 0.14615 0.15714 0.15911 0.15941 Eigenvalues --- 0.15994 0.16002 0.16007 0.16025 0.16119 Eigenvalues --- 0.16475 0.17339 0.17769 0.20329 0.20939 Eigenvalues --- 0.21990 0.22285 0.22660 0.22921 0.23499 Eigenvalues --- 0.23756 0.24023 0.24356 0.24630 0.24802 Eigenvalues --- 0.25009 0.25347 0.25986 0.26197 0.27927 Eigenvalues --- 0.29320 0.29857 0.30944 0.31310 0.32813 Eigenvalues --- 0.33194 0.33498 0.34297 0.34446 0.34842 Eigenvalues --- 0.34981 0.35121 0.35227 0.35297 0.35388 Eigenvalues --- 0.35419 0.35448 0.35577 0.35675 0.35891 Eigenvalues --- 0.35947 0.36116 0.37305 0.40015 0.41998 Eigenvalues --- 0.42480 0.43646 0.45755 0.46009 0.46287 Eigenvalues --- 0.46767 0.47740 0.48464 0.48998 0.49319 Eigenvalues --- 0.50730 0.51343 0.51910 0.52395 0.53870 Eigenvalues --- 0.54952 0.55956 0.56774 0.58658 0.61913 Eigenvalues --- 0.64551 0.67212 1.29602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-8.30513426D-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: 0.24836 0.75164 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 -0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 -0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 -0.00000 0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 -0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 -0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 -0.00000 0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 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-0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.810657D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582896 5.331205 7.264145 2 9 0 -1.126009 7.964894 3.820228 3 9 0 3.877073 9.621375 3.832042 4 8 0 3.100076 5.639935 4.899426 5 1 0 3.275096 5.388970 3.970586 6 7 0 5.296557 7.400558 0.961291 7 7 0 4.416041 5.999740 2.488762 8 7 0 4.967721 7.072065 3.097031 9 7 0 2.037248 7.549119 8.475042 10 7 0 -0.334681 9.377313 15.478923 11 6 0 4.635406 6.244788 1.209165 12 6 0 5.483599 7.895721 2.170852 13 6 0 4.926132 7.189533 4.545749 14 6 0 3.519084 6.945292 5.055738 15 6 0 2.407022 8.020741 4.910690 16 6 0 1.047490 7.532776 4.565270 17 6 0 0.103303 8.392294 4.139262 18 6 0 0.339735 9.824170 4.264401 19 6 0 1.628838 10.191335 4.201983 20 6 0 2.656108 9.361245 4.347040 21 6 0 3.043497 7.598265 6.287083 22 6 0 2.260651 6.935973 7.350809 23 6 0 0.956798 5.544709 8.846191 24 6 0 1.298776 6.773333 9.341065 25 6 0 0.947367 7.316160 10.666789 26 6 0 0.338554 6.517226 11.643139 27 6 0 0.005121 7.043008 12.881064 28 6 0 0.283829 8.385919 13.160689 29 6 0 0.897068 9.192508 12.196483 30 6 0 1.225123 8.656911 10.960014 31 6 0 -0.058787 8.935569 14.445034 32 1 0 4.306317 5.565830 0.436149 33 1 0 5.967351 8.828076 2.423252 34 1 0 0.817144 6.480063 4.671914 35 1 0 -0.478116 10.459445 4.598606 36 1 0 3.666272 8.391705 6.688354 37 1 0 0.375629 4.764109 9.314528 38 1 0 0.129690 5.471909 11.442257 39 1 0 -0.465087 6.421878 13.635030 40 1 0 1.111208 10.231495 12.420782 41 1 0 1.700135 9.271247 10.204418 42 1 0 5.297141 8.175419 4.815664 43 1 0 5.570584 6.422171 4.984056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112245 0.000000 3 F 5.953833 5.270189 0.000000 4 O 2.826490 4.942660 4.194627 0.000000 5 H 3.703296 5.101736 4.277244 0.977936 0.000000 6 N 7.602596 7.052754 3.897201 4.840788 4.145920 7 N 5.592667 6.029008 3.900144 2.769932 1.967383 8 N 5.643798 6.201104 2.868576 2.964409 2.541827 9 N 2.567460 5.643258 5.407093 4.190420 5.146711 10 N 9.355783 11.770569 12.387424 11.734194 12.703511 11 C 6.842165 6.555175 4.342337 4.042414 3.195045 12 C 6.908969 6.812645 2.884156 4.267888 3.794777 13 C 4.692577 6.144589 2.742946 2.420914 2.509733 14 C 3.351292 4.913549 2.964289 1.379840 1.912909 15 C 3.667634 3.697909 2.426223 2.479655 2.926357 16 C 3.523847 2.337929 3.592549 2.812048 3.148298 17 C 4.617830 1.340022 3.980750 4.139320 4.371347 18 C 5.543523 2.408859 3.569429 5.052777 5.326694 19 C 5.744546 3.562577 2.348675 4.833860 5.081970 20 C 5.089450 4.065923 1.350424 3.788190 4.037800 21 C 2.868373 4.858453 3.288625 2.400802 3.209483 22 C 1.744174 4.999315 4.712316 2.897176 3.853340 23 C 1.714776 5.954468 7.091467 4.492179 5.400952 24 C 2.544417 6.146466 6.716271 4.925184 5.887644 25 C 3.990230 7.182976 7.785304 6.380154 7.346531 26 C 4.704320 8.089415 9.119764 7.339844 8.292425 27 C 6.080250 9.177586 10.174714 8.674902 9.634584 28 C 6.766690 9.455639 10.072806 9.149871 10.118664 29 C 6.301427 8.704109 8.889782 8.409581 9.369487 30 C 4.984754 7.548725 7.666226 7.024836 7.983353 31 C 8.200716 10.722298 11.340058 10.581033 11.550203 32 H 7.354835 6.835032 5.306956 4.623997 3.686047 33 H 7.408494 7.280960 2.642589 4.951459 4.633566 34 H 2.936990 2.589582 4.465019 2.443226 2.779186 35 H 6.136099 2.692289 4.500851 6.010126 6.339615 36 H 3.746819 5.601274 3.116897 3.330628 4.068870 37 H 2.446051 6.533550 8.118547 5.261446 6.111880 38 H 4.425859 8.117086 9.443322 7.187494 8.107177 39 H 6.780264 9.957312 11.188821 9.467450 10.414285 40 H 7.129253 9.171268 9.043711 9.033760 9.976887 41 H 4.917610 7.102924 6.743058 6.579454 7.510875 42 H 5.280173 6.503235 2.252752 3.356008 3.545014 43 H 4.721299 6.969852 3.798687 2.592772 2.713649 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191558 6.625314 6.143146 0.000000 10 N 15.696498 14.238035 13.665316 7.617262 0.000000 11 C 1.354388 1.321188 2.087788 7.825898 15.431800 12 C 1.320307 2.198975 1.342515 7.193071 14.599734 13 C 3.609721 2.430432 1.454067 4.890224 12.328699 14 C 4.486777 2.878882 2.439497 3.775194 11.375809 15 C 4.932727 3.739831 3.278189 3.614383 11.002035 16 C 5.573214 4.243727 4.211435 4.033138 11.154395 17 C 6.168706 5.200786 5.147019 4.821834 11.390786 18 C 6.430747 5.864761 5.509545 5.078081 11.243666 19 C 5.634065 5.317245 4.700947 5.040549 11.475513 20 C 4.720123 4.224959 3.485171 4.550515 11.526660 21 C 5.786141 4.343547 3.762440 2.408758 9.953241 22 C 7.089324 5.400161 5.043944 1.299906 8.874803 23 C 9.189632 7.251918 7.174480 2.307116 7.768520 24 C 9.305713 7.567684 7.248335 1.377382 6.864560 25 C 10.635754 8.980244 8.574617 2.458834 5.389678 26 C 11.809486 10.034755 9.735142 3.739947 4.831830 27 C 13.046384 11.337750 10.970667 4.878393 3.509033 28 C 13.225872 11.690126 11.177757 5.072475 2.596079 29 C 12.198202 10.808181 10.191492 4.224909 3.510808 30 C 10.868738 9.434226 8.851286 2.839337 4.834512 31 C 14.589287 13.099451 12.550521 6.477376 1.157662 32 H 2.150017 2.100842 3.128337 8.585215 16.197262 33 H 2.150605 3.226506 2.129980 7.328411 14.507509 34 H 5.889073 4.236617 4.478617 4.134649 11.247764 35 H 7.478884 6.949330 6.586820 5.461118 10.934938 36 H 6.036510 4.890831 4.041388 2.560454 9.708406 37 H 10.047038 8.027627 8.066674 3.349925 7.732138 38 H 11.843431 9.940648 9.778028 4.093647 5.635822 39 H 13.956289 12.175504 11.873818 5.844470 3.485906 40 H 12.524028 11.290469 10.572938 4.860201 3.488904 41 H 10.093024 8.809668 8.125790 2.463760 5.654390 42 H 3.931489 3.305207 2.068721 4.940668 12.118872 43 H 4.149093 2.781709 2.084866 5.093276 12.399486 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066079 3.617346 1.516418 0.000000 15 C 4.671294 4.121609 2.677686 1.553806 0.000000 16 C 5.078926 5.054109 3.893849 2.587368 1.485177 17 C 5.808374 5.750548 4.987138 3.821166 2.457697 18 C 6.371752 5.878877 5.296745 4.361470 2.818461 19 C 5.794104 4.924887 4.472263 3.852107 2.412325 20 C 4.845222 3.857234 3.147828 2.661543 1.475363 21 C 5.491022 4.794365 2.596848 1.472674 1.574181 22 C 6.620951 6.175796 3.877814 2.617460 2.674384 23 C 8.505671 8.401151 6.079051 4.784818 4.870529 24 C 8.805695 8.377616 6.027105 4.829428 4.734180 25 C 10.207650 9.648535 7.301625 6.183460 5.979942 26 C 11.287381 10.867196 8.477665 7.327542 7.201735 27 C 12.582127 12.060244 9.680666 8.578650 8.381644 28 C 12.898046 12.167761 9.858981 8.844915 8.526651 29 C 11.974363 11.100954 8.875753 7.931910 7.532315 30 C 10.607894 9.796090 7.549401 6.561431 6.196444 31 C 14.299090 13.507585 11.220245 10.243108 9.890442 32 H 1.080202 3.134259 4.461994 4.885002 5.445680 33 H 3.149835 1.080281 2.876448 4.058185 4.417588 34 H 5.159953 5.480438 4.171696 2.768437 2.226750 35 H 7.443101 6.928832 6.316725 5.341896 3.790606 36 H 5.964058 4.894538 2.761018 2.186141 2.209845 37 H 9.275507 9.323651 7.023604 5.725048 5.841747 38 H 11.207809 10.977165 8.574259 7.378786 7.371849 39 H 13.433112 12.999478 10.595733 9.473745 9.323062 40 H 12.410244 11.385723 9.264088 8.416703 7.935241 41 H 9.934277 8.985814 6.838211 5.935281 5.485163 42 H 4.143919 2.666088 1.087416 2.175393 2.895814 43 H 3.893048 3.176953 1.093744 2.118359 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745519 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328674 0.000000 21 C 2.636849 3.726709 4.044283 3.615649 2.649894 22 C 3.096314 4.133892 4.643008 4.572929 3.880845 23 C 4.720902 5.567080 6.299790 6.603896 6.139704 24 C 4.842326 5.577540 5.999991 6.180764 5.786184 25 C 6.106184 6.669267 6.902891 7.108076 6.858673 26 C 7.185413 7.738178 8.085893 8.398495 8.166551 27 C 8.395168 8.845865 9.060558 9.374160 9.232092 28 C 8.671347 9.023235 9.011972 9.237261 9.179291 29 C 7.811065 8.135676 7.976687 8.089819 8.045896 30 C 6.495227 6.917453 6.854024 6.941788 6.802590 31 C 10.039990 10.321354 10.227107 10.456821 10.465244 32 H 5.615912 6.274334 6.965827 6.538019 5.694157 33 H 5.520061 6.125493 6.004340 4.883140 3.866466 34 H 1.082884 2.109482 3.402505 3.827953 3.433444 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478975 4.380939 4.358137 3.683999 2.728038 37 H 5.538264 6.326237 7.149077 7.560650 7.142141 38 H 7.237574 7.865309 8.396900 8.771659 8.476546 39 H 9.261886 9.714691 10.001601 10.371870 10.229784 40 H 8.306396 8.542957 8.202904 8.235181 8.266157 41 H 5.937021 6.333131 6.118841 6.072962 5.935559 42 H 4.305254 5.242185 5.253393 4.230481 2.932719 43 H 4.676238 5.872497 6.281185 5.509591 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096941 4.721642 3.025051 2.507421 1.400789 27 C 7.281526 5.973491 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209630 4.268498 2.793600 29 C 6.486121 5.516508 4.953227 3.763932 2.421399 30 C 5.124792 4.130412 3.771743 2.484810 1.400264 31 C 8.829763 7.726979 6.623925 5.706902 4.232017 32 H 6.321308 7.339930 9.052543 9.476334 10.909271 33 H 4.999055 6.449845 8.782955 8.594981 9.769444 34 H 2.969141 3.077020 4.280068 4.703079 6.054300 35 H 4.841391 5.243121 6.652487 6.263839 6.981052 36 H 1.085548 2.129266 4.483626 3.906539 4.937326 37 H 4.931063 3.482312 1.080016 2.211309 2.944225 38 H 6.291858 4.839879 2.725613 2.734131 2.161298 39 H 8.227172 6.869161 5.071899 4.655412 3.406644 40 H 6.949094 6.155185 5.896398 4.634514 3.406246 41 H 4.466431 3.729714 4.035395 2.673208 2.145416 42 H 2.752652 4.145293 6.481077 6.199357 7.341289 43 H 3.076889 4.101362 6.080547 6.111889 7.380163 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414728 2.789896 2.408826 1.386845 0.000000 31 C 3.722482 2.455987 1.438417 2.456758 3.724438 32 H 11.926648 13.249840 13.639913 12.770326 11.392992 33 H 11.046706 12.169655 12.156911 11.016198 9.767002 34 H 6.987733 8.268400 8.716422 7.998930 6.666732 35 H 8.113783 8.972439 8.842473 7.824576 6.827712 36 H 6.255979 7.319336 7.302881 6.216853 4.927131 37 H 2.915000 4.248628 5.283832 5.309263 4.310820 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149288 1.083499 42 H 8.599512 9.712801 9.737404 8.652837 7.386893 43 H 8.469154 9.681042 9.932946 9.029708 7.719402 31 32 33 34 35 31 C 0.000000 32 H 15.055169 0.000000 33 H 13.448016 4.165316 0.000000 34 H 10.114872 5.563439 6.090508 0.000000 35 H 9.972470 8.010263 6.995540 4.185517 0.000000 36 H 8.621945 6.890957 4.865849 3.979691 5.081196 37 H 6.626604 9.742622 9.760783 4.969236 7.443497 38 H 4.587934 11.772317 11.255425 6.879427 8.490024 39 H 2.672046 14.060923 13.148004 9.054554 9.897427 40 H 2.673183 13.251739 11.202782 8.614213 7.985258 41 H 4.603184 10.767608 8.885499 6.259312 6.130393 42 H 11.044843 5.193442 2.568809 4.792209 6.214296 43 H 11.292347 4.797410 3.536031 4.764029 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605469 2.255814 0.000000 39 H 8.318933 4.703375 2.462611 0.000000 40 H 6.540177 6.331051 4.957273 4.297940 0.000000 41 H 4.123348 4.781267 4.293427 4.957437 2.486198 42 H 2.492685 7.489866 8.827415 10.679859 8.921171 43 H 3.226469 6.963456 8.497923 10.548397 9.471108 41 42 43 41 H 0.000000 42 H 6.570994 0.000000 43 H 7.095759 1.782416 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): 0.3255868 0.0636694 0.0617263 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 2864.6318153615 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1268 227. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2870 1860. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 4 cycles NFock= 4 Conv=0.11D-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 0.000001643 -0.000000410 -0.000000021 2 9 -0.000000635 -0.000002214 0.000000398 3 9 -0.000001806 0.000001333 -0.000000102 4 8 0.000001163 0.000000745 -0.000000193 5 1 0.000001203 0.000000900 -0.000000215 6 7 -0.000000553 0.000002462 -0.000000383 7 7 0.000000614 0.000001810 -0.000000317 8 7 -0.000000105 0.000002122 -0.000000377 9 7 0.000000228 -0.000000183 0.000000012 10 7 -0.000000273 -0.000002109 0.000000339 11 6 0.000000249 0.000001934 -0.000000335 12 6 -0.000000744 0.000002529 -0.000000309 13 6 0.000000024 0.000002053 -0.000000351 14 6 0.000000248 0.000000993 -0.000000180 15 6 -0.000000550 0.000000289 -0.000000013 16 6 -0.000000215 -0.000000699 0.000000141 17 6 -0.000000881 -0.000001338 0.000000262 18 6 -0.000001894 -0.000001227 0.000000317 19 6 -0.000002168 -0.000000237 0.000000142 20 6 -0.000001548 0.000000414 0.000000001 21 6 -0.000000098 0.000000656 -0.000000113 22 6 0.000000531 0.000000060 -0.000000029 23 6 0.000001681 -0.000000934 0.000000080 24 6 0.000000858 -0.000000690 0.000000057 25 6 0.000000638 -0.000001013 0.000000144 26 6 0.000001352 -0.000001472 0.000000138 27 6 0.000001103 -0.000001863 0.000000218 28 6 0.000000170 -0.000001608 0.000000202 29 6 -0.000000497 -0.000001040 0.000000114 30 6 -0.000000299 -0.000000855 0.000000117 31 6 -0.000000103 -0.000001792 0.000000497 32 1 0.000000666 0.000001768 -0.000000347 33 1 -0.000001407 0.000002875 -0.000000403 34 1 0.000000511 -0.000000862 0.000000115 35 1 -0.000002304 -0.000001774 0.000000410 36 1 -0.000000607 0.000001081 -0.000000139 37 1 0.000002278 -0.000001364 0.000000099 38 1 0.000002055 -0.000001622 0.000000173 39 1 0.000001630 -0.000002135 0.000000296 40 1 -0.000001256 -0.000000928 0.000000232 41 1 -0.000000838 -0.000000446 0.000000116 42 1 -0.000000664 0.000002301 -0.000000344 43 1 0.000000598 0.000002492 -0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002875 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 0.000000183 RMS 0.000000042 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 38 DE= 1.59D-11 DEPred=-3.81D-12 R=-4.18D+00 Trust test=-4.18D+00 RLast= 2.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00164 0.00242 0.00446 0.01033 0.01127 Eigenvalues --- 0.01371 0.01515 0.01544 0.01762 0.01785 Eigenvalues --- 0.01798 0.01894 0.01898 0.02044 0.02079 Eigenvalues --- 0.02098 0.02145 0.02150 0.02181 0.02186 Eigenvalues --- 0.02205 0.02215 0.02219 0.02358 0.02390 Eigenvalues --- 0.02492 0.02513 0.02548 0.02570 0.02633 Eigenvalues --- 0.03051 0.03314 0.04567 0.05312 0.05705 Eigenvalues --- 0.05856 0.06004 0.06310 0.07074 0.07617 Eigenvalues --- 0.08271 0.08966 0.09197 0.11064 0.12848 Eigenvalues --- 0.13034 0.14587 0.15708 0.15914 0.15947 Eigenvalues --- 0.15994 0.16001 0.16007 0.16026 0.16115 Eigenvalues --- 0.16471 0.17244 0.17767 0.20326 0.20959 Eigenvalues --- 0.21978 0.22284 0.22692 0.22929 0.23500 Eigenvalues --- 0.23760 0.23992 0.24347 0.24622 0.24789 Eigenvalues --- 0.25012 0.25302 0.25895 0.26101 0.28016 Eigenvalues --- 0.29310 0.29901 0.30810 0.31307 0.32952 Eigenvalues --- 0.33233 0.33565 0.34290 0.34434 0.34829 Eigenvalues --- 0.34983 0.35124 0.35225 0.35295 0.35387 Eigenvalues --- 0.35423 0.35454 0.35572 0.35674 0.35890 Eigenvalues --- 0.35943 0.36117 0.37408 0.40100 0.42049 Eigenvalues --- 0.42480 0.43641 0.45741 0.45981 0.46116 Eigenvalues --- 0.46703 0.47737 0.48461 0.48930 0.49340 Eigenvalues --- 0.50702 0.51128 0.51894 0.52390 0.53815 Eigenvalues --- 0.54911 0.55906 0.56803 0.58651 0.61922 Eigenvalues --- 0.64557 0.67335 1.29642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-4.61792057D-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= 1.63930560D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 -0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 0.00000 0.00000 -0.00000 -0.00000 2.60288 R15 2.18766 -0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 -0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 -0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 -0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 -0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 -0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 -0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 -0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 -0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 -0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 0.00000 0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A7 2.27677 -0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 -0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90258 0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 -0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 -0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10532 0.00000 0.00000 0.00000 0.00000 2.10533 A26 2.03695 -0.00000 0.00000 -0.00000 -0.00000 2.03695 A27 2.14564 0.00000 0.00000 -0.00000 -0.00000 2.14564 A28 1.94359 -0.00000 0.00000 0.00000 0.00000 1.94359 A29 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A30 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A31 2.10126 -0.00000 0.00000 -0.00000 -0.00000 2.10126 A32 2.08428 0.00000 0.00000 0.00000 0.00000 2.08428 A33 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11204 -0.00000 0.00000 -0.00000 -0.00000 2.11203 A35 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A36 2.07906 0.00000 0.00000 -0.00000 -0.00000 2.07906 A37 2.00525 0.00000 0.00000 0.00000 0.00000 2.00526 A38 2.06947 0.00000 0.00000 -0.00000 -0.00000 2.06947 A39 2.18534 -0.00000 0.00000 -0.00000 -0.00000 2.18534 A40 2.17335 -0.00000 0.00000 -0.00001 -0.00001 2.17334 A41 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 A42 2.13774 -0.00000 0.00000 -0.00000 -0.00000 2.13774 A43 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 A44 2.18258 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.542448D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582880 5.331209 7.264141 2 9 0 -1.125994 7.964933 3.820203 3 9 0 3.877107 9.621373 3.832074 4 8 0 3.100057 5.639935 4.899424 5 1 0 3.275079 5.388968 3.970585 6 7 0 5.296545 7.400555 0.961294 7 7 0 4.416030 5.999731 2.488762 8 7 0 4.967715 7.072052 3.097034 9 7 0 2.037247 7.549118 8.475044 10 7 0 -0.334689 9.377307 15.478925 11 6 0 4.635391 6.244786 1.209165 12 6 0 5.483592 7.895712 2.170857 13 6 0 4.926131 7.189511 4.545752 14 6 0 3.519080 6.945286 5.055740 15 6 0 2.407028 8.020747 4.910691 16 6 0 1.047495 7.532795 4.565263 17 6 0 0.103319 8.392321 4.139245 18 6 0 0.339765 9.824195 4.264385 19 6 0 1.628871 10.191352 4.201979 20 6 0 2.656130 9.361250 4.347049 21 6 0 3.043497 7.598260 6.287086 22 6 0 2.260645 6.935973 7.350810 23 6 0 0.956786 5.544712 8.846190 24 6 0 1.298772 6.773333 9.341067 25 6 0 0.947367 7.316158 10.666792 26 6 0 0.338623 6.517203 11.643167 27 6 0 0.005188 7.042984 12.881093 28 6 0 0.283825 8.385914 13.160691 29 6 0 0.896997 9.192525 12.196459 30 6 0 1.225054 8.656928 10.959991 31 6 0 -0.058793 8.935564 14.445036 32 1 0 4.306298 5.565833 0.436147 33 1 0 5.967347 8.828064 2.423260 34 1 0 0.817137 6.480084 4.671907 35 1 0 -0.478085 10.459477 4.598580 36 1 0 3.666277 8.391696 6.688358 37 1 0 0.375609 4.764117 9.314525 38 1 0 0.129820 5.471869 11.442306 39 1 0 -0.464964 6.421837 13.635079 40 1 0 1.111082 10.231528 12.420739 41 1 0 1.700014 9.271281 10.204375 42 1 0 5.297156 8.175389 4.815675 43 1 0 5.570571 6.422135 4.984052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112261 0.000000 3 F 5.953828 5.270195 0.000000 4 O 2.826487 4.942655 4.194627 0.000000 5 H 3.703294 5.101730 4.277251 0.977936 0.000000 6 N 7.602590 7.052722 3.897206 4.840786 4.145918 7 N 5.592666 6.028995 3.900156 2.769933 1.967384 8 N 5.643795 6.201088 2.868579 2.964408 2.541826 9 N 2.567461 5.643274 5.407079 4.190419 5.146710 10 N 9.355782 11.770589 12.387410 11.734193 12.703510 11 C 6.842162 6.555149 4.342349 4.042413 3.195045 12 C 6.908963 6.812617 2.884153 4.267885 3.794774 13 C 4.692574 6.144584 2.742944 2.420913 2.509731 14 C 3.351291 4.913547 2.964285 1.379840 1.912910 15 C 3.667637 3.697908 2.426221 2.479654 2.926358 16 C 3.523856 2.337929 3.592552 2.812045 3.148296 17 C 4.617844 1.340022 3.980753 4.139316 4.371342 18 C 5.543536 2.408858 3.569429 5.052774 5.326690 19 C 5.744558 3.562580 2.348675 4.833862 5.081972 20 C 5.089452 4.065923 1.350425 3.788189 4.037802 21 C 2.868372 4.858458 3.288613 2.400801 3.209483 22 C 1.744174 4.999327 4.712305 2.897175 3.853339 23 C 1.714776 5.954493 7.091459 4.492176 5.400950 24 C 2.544417 6.146490 6.716259 4.925181 5.887642 25 C 3.990229 7.183001 7.785291 6.380152 7.346529 26 C 4.704320 8.089487 9.119754 7.339836 8.292419 27 C 6.080249 9.177652 10.174703 8.674895 9.634579 28 C 6.766688 9.455662 10.072792 9.149869 10.118663 29 C 6.301425 8.704088 8.889764 8.409584 9.369489 30 C 4.984752 7.548699 7.666207 7.024839 7.983355 31 C 8.200714 10.722319 11.340044 10.581032 11.550202 32 H 7.354833 6.835006 5.306971 4.623997 3.686048 33 H 7.408487 7.280929 2.642575 4.951455 4.633563 34 H 2.936998 2.589581 4.465023 2.443223 2.779185 35 H 6.136117 2.692286 4.500850 6.010125 6.339612 36 H 3.746819 5.601277 3.116876 3.330628 4.068870 37 H 2.446052 6.533576 8.118540 5.261445 6.111879 38 H 4.425859 8.117198 9.443314 7.187480 8.107166 39 H 6.780264 9.957404 11.188812 9.467440 10.414278 40 H 7.129251 9.171214 9.043691 9.033766 9.976892 41 H 4.917607 7.102853 6.743035 6.579461 7.510880 42 H 5.280170 6.503238 2.252749 3.356008 3.545013 43 H 4.721293 6.969846 3.798684 2.592767 2.713638 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350639 0.000000 9 N 8.191553 6.625314 6.143145 0.000000 10 N 15.696495 14.238037 13.665318 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825895 15.431800 12 C 1.320307 2.198976 1.342515 7.193065 14.599732 13 C 3.609721 2.430430 1.454067 4.890225 12.328704 14 C 4.486774 2.878883 2.439496 3.775193 11.375810 15 C 4.932716 3.739831 3.278184 3.614386 11.002038 16 C 5.573195 4.243721 4.211426 4.033145 11.154401 17 C 6.168676 5.200774 5.147005 4.821848 11.390802 18 C 6.430716 5.864750 5.509530 5.078097 11.243687 19 C 5.634042 5.317241 4.700938 5.040562 11.475528 20 C 4.720111 4.224960 3.485167 4.550515 11.526662 21 C 5.786136 4.343548 3.762438 2.408758 9.953243 22 C 7.089318 5.400161 5.043942 1.299906 8.874803 23 C 9.189627 7.251917 7.174476 2.307116 7.768518 24 C 9.305707 7.567684 7.248332 1.377382 6.864560 25 C 10.635749 8.980244 8.574615 2.458834 5.389678 26 C 11.809476 10.034748 9.735129 3.739943 4.831830 27 C 13.046376 11.337745 10.970657 4.878391 3.509033 28 C 13.225868 11.690127 11.177757 5.072475 2.596079 29 C 12.198202 10.808188 10.191501 4.224913 3.510808 30 C 10.868737 9.434233 8.851295 2.839342 4.834513 31 C 14.589284 13.099453 12.550522 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585213 16.197262 33 H 2.150605 3.226506 2.129979 7.328402 14.507506 34 H 5.889059 4.236614 4.478611 4.134652 11.247766 35 H 7.478851 6.949318 6.586807 5.461141 10.934970 36 H 6.036506 4.890832 4.041387 2.560454 9.708410 37 H 10.047034 8.027627 8.066672 3.349925 7.732133 38 H 11.843416 9.940634 9.778005 4.093639 5.635824 39 H 13.956278 12.175495 11.873802 5.844466 3.485907 40 H 12.524032 11.290481 10.572955 4.860207 3.488904 41 H 10.093027 8.809681 8.125809 2.463769 5.654391 42 H 3.931491 3.305207 2.068722 4.940669 12.118878 43 H 4.149093 2.781702 2.084865 5.093280 12.399497 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479921 2.539608 0.000000 14 C 4.066078 3.617342 1.516418 0.000000 15 C 4.671288 4.121597 2.677688 1.553807 0.000000 16 C 5.078913 5.054092 3.893847 2.587367 1.485176 17 C 5.808352 5.750522 4.987135 3.821165 2.457696 18 C 6.371730 5.878849 5.296743 4.361469 2.818460 19 C 5.794091 4.924865 4.472265 3.852110 2.412329 20 C 4.845218 3.857220 3.147830 2.661542 1.475362 21 C 5.491020 4.794359 2.596850 1.472674 1.574182 22 C 6.620948 6.175790 3.877814 2.617459 2.674386 23 C 8.505668 8.401145 6.079048 4.784817 4.870534 24 C 8.805692 8.377610 6.027103 4.829427 4.734184 25 C 10.207647 9.648529 7.301625 6.183459 5.979946 26 C 11.287375 10.867182 8.477649 7.327535 7.201748 27 C 12.582122 12.060232 9.680653 8.578644 8.381656 28 C 12.898044 12.167757 9.858983 8.844915 8.526655 29 C 11.974364 11.100958 8.875771 7.931915 7.532309 30 C 10.607895 9.796094 7.549420 6.561437 6.196436 31 C 14.299089 13.507583 11.220249 10.243108 9.890445 32 H 1.080202 3.134259 4.461994 4.885002 5.445675 33 H 3.149835 1.080281 2.876449 4.058179 4.417572 34 H 5.159943 5.480425 4.171695 2.768436 2.226750 35 H 7.443077 6.928804 6.316725 5.341897 3.790606 36 H 5.964056 4.894532 2.761022 2.186141 2.209844 37 H 9.275505 9.323646 7.023602 5.725047 5.841752 38 H 11.207799 10.977142 8.574226 7.378772 7.371869 39 H 13.433105 12.999462 10.595711 9.473736 9.323079 40 H 12.410248 11.385734 9.264118 8.416712 7.935228 41 H 9.934280 8.985826 6.838246 5.935293 5.485143 42 H 4.143920 2.666090 1.087416 2.175394 2.895821 43 H 3.893043 3.176957 1.093744 2.118358 3.545271 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456649 0.000000 19 C 2.745524 2.359609 1.341825 0.000000 20 C 2.445112 2.738403 2.363620 1.328675 0.000000 21 C 2.636850 3.726714 4.044288 3.615655 2.649892 22 C 3.096320 4.133903 4.643019 4.572939 3.880845 23 C 4.720915 5.567101 6.299811 6.603912 6.139707 24 C 4.842336 5.577560 6.000012 6.180780 5.786186 25 C 6.106194 6.669288 6.902915 7.108093 6.858675 26 C 7.185447 7.738235 8.085952 8.398535 8.166565 27 C 8.395197 8.845916 9.060614 9.374198 9.232105 28 C 8.671354 9.023254 9.011994 9.237277 9.179292 29 C 7.811050 8.135659 7.976673 8.089809 8.045885 30 C 6.495209 6.917432 6.854005 6.941776 6.802577 31 C 10.039997 10.321372 10.227129 10.456837 10.465246 32 H 5.615901 6.274313 6.965805 6.538008 5.694155 33 H 5.520040 6.125463 6.004307 4.883111 3.866446 34 H 1.082884 2.109482 3.402504 3.827957 3.433445 35 H 3.300602 2.195940 1.088186 2.160659 3.330567 36 H 3.478974 4.380941 4.358140 3.684002 2.728033 37 H 5.538276 6.326257 7.149097 7.560667 7.142145 38 H 7.237628 7.865395 8.396986 8.771717 8.476568 39 H 9.261928 9.714763 10.001677 10.371922 10.229804 40 H 8.306365 8.542915 8.202863 8.235152 8.266137 41 H 5.936977 6.333072 6.118780 6.072920 5.935531 42 H 4.305258 5.242190 5.253400 4.230490 2.932728 43 H 4.676234 5.872493 6.281184 5.509595 4.187856 21 22 23 24 25 21 C 0.000000 22 C 1.477494 0.000000 23 C 3.888500 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096937 4.721639 3.025053 2.507420 1.400788 27 C 7.281523 5.973489 4.408038 3.778605 2.421870 28 C 7.448667 6.305939 5.209628 4.268497 2.793600 29 C 6.486127 5.516510 4.953223 3.763932 2.421399 30 C 5.124798 4.130415 3.771738 2.484810 1.400264 31 C 8.829764 7.726979 6.623923 5.706902 4.232017 32 H 6.321307 7.339928 9.052541 9.476332 10.909269 33 H 4.999047 6.449837 8.782947 8.594973 9.769436 34 H 2.969141 3.077023 4.280077 4.703086 6.054306 35 H 4.841400 5.243138 6.652515 6.263869 6.981086 36 H 1.085548 2.129266 4.483625 3.906538 4.937326 37 H 4.931063 3.482312 1.080016 2.211308 2.944223 38 H 6.291848 4.839872 2.725619 2.734130 2.161298 39 H 8.227167 6.869158 5.071901 4.655412 3.406643 40 H 6.949102 6.155190 5.896393 4.634514 3.406246 41 H 4.466442 3.729720 4.035390 2.673208 2.145416 42 H 2.752655 4.145294 6.481074 6.199355 7.341288 43 H 3.076894 4.101364 6.080542 6.111889 7.380165 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926645 13.249838 13.639911 12.770325 11.392991 33 H 11.046687 12.169639 12.156905 11.016202 9.767006 34 H 6.987762 8.268424 8.716425 7.998912 6.666711 35 H 8.113861 8.972513 8.842506 7.824563 6.827695 36 H 6.255968 7.319328 7.302883 6.216866 4.927145 37 H 2.915005 4.248629 5.283827 5.309255 4.310811 38 H 1.084743 2.134020 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599493 9.712787 9.737408 8.652858 7.386915 43 H 8.469129 9.681023 9.932953 9.029739 7.719435 31 32 33 34 35 31 C 0.000000 32 H 15.055168 0.000000 33 H 13.448012 4.165316 0.000000 34 H 10.114874 5.563432 6.090492 0.000000 35 H 9.972503 8.010239 6.995507 4.185515 0.000000 36 H 8.621948 6.890957 4.865841 3.979690 5.081204 37 H 6.626599 9.742621 9.760776 4.969245 7.443525 38 H 4.587935 11.772313 11.255397 6.879477 8.490134 39 H 2.672046 14.060921 13.147983 9.054591 9.897526 40 H 2.673183 13.251738 11.202795 8.614181 7.985210 41 H 4.603185 10.767607 8.885512 6.259269 6.130323 42 H 11.044848 5.193443 2.568811 4.792212 6.214306 43 H 11.292356 4.797404 3.536040 4.764025 7.282511 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605448 2.255832 0.000000 39 H 8.318920 4.703380 2.462612 0.000000 40 H 6.540198 6.331040 4.957273 4.297940 0.000000 41 H 4.123377 4.781256 4.293427 4.957438 2.486198 42 H 2.492689 7.489864 8.827380 10.679835 8.921206 43 H 3.226479 6.963452 8.497872 10.548363 9.471158 41 42 43 41 H 0.000000 42 H 6.571035 0.000000 43 H 7.095818 1.782416 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): 0.3255869 0.0636694 0.0617263 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 2864.6318104145 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000052 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1771. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2761 124. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1795 1303. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001692 -0.000000463 -0.000000017 2 9 -0.000000703 -0.000002212 0.000000384 3 9 -0.000001879 0.000001314 -0.000000146 4 8 0.000001184 0.000000756 0.000000026 5 1 0.000001207 0.000000932 -0.000000388 6 7 -0.000000792 0.000002448 -0.000000392 7 7 0.000000652 0.000001850 -0.000000227 8 7 -0.000000217 0.000001986 -0.000000498 9 7 0.000000096 -0.000000024 0.000000151 10 7 -0.000000242 -0.000002092 0.000000418 11 6 0.000000467 0.000002114 -0.000000503 12 6 -0.000000575 0.000002462 -0.000000347 13 6 0.000000008 0.000002092 -0.000000247 14 6 0.000000235 0.000000889 -0.000000261 15 6 -0.000000647 0.000000353 0.000000286 16 6 -0.000000159 -0.000000790 0.000000137 17 6 -0.000000747 -0.000001427 0.000000283 18 6 -0.000001963 -0.000000762 0.000000190 19 6 -0.000002285 -0.000000891 0.000000354 20 6 -0.000001322 0.000000746 -0.000000125 21 6 -0.000000105 0.000000818 -0.000000335 22 6 0.000000428 -0.000000104 -0.000000058 23 6 0.000001549 -0.000000931 0.000000145 24 6 0.000001036 -0.000000703 0.000000034 25 6 0.000000586 -0.000001028 0.000000089 26 6 0.000001328 -0.000001525 0.000000286 27 6 0.000001037 -0.000001937 0.000000107 28 6 0.000000198 -0.000001452 0.000000338 29 6 -0.000000459 -0.000001105 0.000000126 30 6 -0.000000320 -0.000000713 0.000000161 31 6 -0.000000093 -0.000001903 0.000000200 32 1 0.000000676 0.000001773 -0.000000268 33 1 -0.000001379 0.000002829 -0.000000429 34 1 0.000000519 -0.000000847 0.000000152 35 1 -0.000002293 -0.000001805 0.000000423 36 1 -0.000000556 0.000000958 -0.000000131 37 1 0.000002280 -0.000001335 0.000000048 38 1 0.000002044 -0.000001583 0.000000155 39 1 0.000001622 -0.000002122 0.000000279 40 1 -0.000001223 -0.000000954 0.000000229 41 1 -0.000000798 -0.000000467 0.000000165 42 1 -0.000000708 0.000002291 -0.000000383 43 1 0.000000618 0.000002562 -0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002829 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 0.000000387 RMS 0.000000062 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 39 DE= -8.00D-11 DEPred=-2.54D-11 R= 3.15D+00 Trust test= 3.15D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00172 0.00239 0.00453 0.01035 0.01123 Eigenvalues --- 0.01369 0.01518 0.01547 0.01763 0.01792 Eigenvalues --- 0.01799 0.01894 0.01897 0.02043 0.02079 Eigenvalues --- 0.02098 0.02145 0.02151 0.02181 0.02186 Eigenvalues --- 0.02205 0.02215 0.02219 0.02359 0.02389 Eigenvalues --- 0.02487 0.02513 0.02549 0.02573 0.02635 Eigenvalues --- 0.03066 0.03319 0.04575 0.05308 0.05710 Eigenvalues --- 0.05861 0.06006 0.06314 0.07069 0.07633 Eigenvalues --- 0.08263 0.08963 0.09198 0.11128 0.12909 Eigenvalues --- 0.13069 0.14542 0.15723 0.15909 0.15949 Eigenvalues --- 0.15994 0.16001 0.16007 0.16025 0.16116 Eigenvalues --- 0.16502 0.17303 0.17775 0.20331 0.20964 Eigenvalues --- 0.21986 0.22283 0.22676 0.22921 0.23500 Eigenvalues --- 0.23767 0.23996 0.24350 0.24624 0.24803 Eigenvalues --- 0.25013 0.25328 0.25949 0.26141 0.27990 Eigenvalues --- 0.29358 0.29866 0.30913 0.31310 0.32912 Eigenvalues --- 0.33185 0.33542 0.34299 0.34442 0.34829 Eigenvalues --- 0.34982 0.35123 0.35225 0.35296 0.35387 Eigenvalues --- 0.35423 0.35453 0.35578 0.35674 0.35888 Eigenvalues --- 0.35946 0.36116 0.37313 0.40055 0.42044 Eigenvalues --- 0.42480 0.43610 0.45749 0.46006 0.46169 Eigenvalues --- 0.46716 0.47733 0.48482 0.48983 0.49286 Eigenvalues --- 0.50657 0.51183 0.51908 0.52388 0.53820 Eigenvalues --- 0.54898 0.55874 0.56804 0.58651 0.61868 Eigenvalues --- 0.64566 0.67221 1.29621 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.91459580D-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= 1.71768608D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 -0.00000 0.00000 -0.00000 -0.00000 2.60288 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 -0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 -0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 -0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 -0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04093 -0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 -0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 -0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 -0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 -0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 -0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10533 0.00000 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0.00000 2.09928 A63 2.07689 0.00000 0.00000 -0.00000 -0.00000 2.07689 A64 2.08816 -0.00000 0.00000 -0.00000 -0.00000 2.08816 A65 2.10397 0.00000 0.00000 0.00000 0.00000 2.10397 A66 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A67 2.09768 0.00000 0.00000 -0.00000 -0.00000 2.09768 A68 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A69 2.09393 -0.00000 0.00000 0.00000 0.00000 2.09393 A70 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A71 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A72 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A73 2.10547 -0.00000 0.00000 0.00000 0.00000 2.10547 A74 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A75 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A76 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A77 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D2 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D3 -0.01220 -0.00000 0.00000 -0.00000 -0.00000 -0.01220 D4 3.12469 -0.00000 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1.19651 D23 2.27396 0.00000 0.00000 0.00001 0.00001 2.27397 D24 0.12416 0.00000 0.00000 0.00001 0.00001 0.12417 D25 -1.95424 0.00000 0.00000 0.00001 0.00001 -1.95423 D26 -0.00626 0.00000 0.00000 0.00000 0.00000 -0.00626 D27 -3.13653 -0.00000 0.00000 -0.00000 -0.00000 -3.13653 D28 -0.00356 -0.00000 0.00000 -0.00000 -0.00000 -0.00356 D29 -3.13754 -0.00000 0.00000 -0.00000 -0.00000 -3.13754 D30 1.19151 0.00000 0.00000 -0.00000 -0.00000 1.19150 D31 -1.32025 -0.00000 0.00000 -0.00000 -0.00000 -1.32025 D32 -2.62308 0.00000 0.00000 -0.00000 -0.00000 -2.62308 D33 -2.98485 0.00000 0.00000 -0.00000 -0.00000 -2.98486 D34 0.78658 -0.00000 0.00000 -0.00000 -0.00000 0.78657 D35 -0.51625 0.00000 0.00000 -0.00000 -0.00000 -0.51626 D36 -0.88074 -0.00000 0.00000 -0.00000 -0.00000 -0.88075 D37 2.89069 -0.00000 0.00000 -0.00000 -0.00000 2.89068 D38 1.58786 -0.00000 0.00000 -0.00000 -0.00000 1.58785 D39 -0.04510 0.00000 0.00000 0.00000 0.00000 -0.04510 D40 -2.56303 0.00000 0.00000 0.00000 0.00000 -2.56303 D41 2.45539 0.00000 0.00000 0.00000 0.00000 2.45539 D42 -0.06254 0.00000 0.00000 0.00000 0.00000 -0.06254 D43 0.07343 -0.00000 0.00000 -0.00000 -0.00000 0.07343 D44 2.66170 -0.00000 0.00000 -0.00000 -0.00000 2.66170 D45 -2.38733 -0.00000 0.00000 -0.00000 -0.00000 -2.38733 D46 0.20095 -0.00000 0.00000 -0.00000 -0.00000 0.20094 D47 -2.88943 0.00000 0.00000 -0.00000 -0.00000 -2.88943 D48 0.26671 0.00000 0.00000 -0.00000 -0.00000 0.26671 D49 -0.30207 -0.00000 0.00000 -0.00000 -0.00000 -0.30208 D50 2.85406 -0.00000 0.00000 -0.00000 -0.00000 2.85406 D51 2.27139 0.00000 0.00000 -0.00000 -0.00000 2.27139 D52 -0.85566 0.00000 0.00000 -0.00000 -0.00000 -0.85566 D53 0.10087 -0.00000 0.00000 0.00001 0.00001 0.10088 D54 3.08462 -0.00000 0.00000 0.00000 0.00000 3.08463 D55 -2.44613 0.00000 0.00000 0.00001 0.00001 -2.44612 D56 0.53763 -0.00000 0.00000 0.00000 0.00000 0.53763 D57 1.27398 0.00000 0.00000 0.00001 0.00001 1.27399 D58 -2.02545 -0.00000 0.00000 0.00000 0.00000 -2.02545 D59 -0.19238 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0.00000 0.00000 0.00000 1.17345 D78 -1.98084 0.00000 0.00000 0.00000 0.00000 -1.98084 D79 -2.75551 0.00000 0.00000 0.00000 0.00000 -2.75551 D80 0.37338 0.00000 0.00000 0.00000 0.00000 0.37338 D81 0.01167 0.00000 0.00000 0.00000 0.00000 0.01167 D82 -3.13821 0.00000 0.00000 0.00000 0.00000 -3.13820 D83 -3.12472 0.00000 0.00000 -0.00000 -0.00000 -3.12472 D84 0.00859 0.00000 0.00000 -0.00000 -0.00000 0.00859 D85 -3.00737 0.00000 0.00000 -0.00002 -0.00002 -3.00738 D86 0.13493 -0.00000 0.00000 -0.00002 -0.00002 0.13491 D87 0.14286 0.00000 0.00000 -0.00001 -0.00001 0.14284 D88 -2.99803 0.00000 0.00000 -0.00002 -0.00002 -2.99805 D89 -3.13341 -0.00000 0.00000 -0.00000 -0.00000 -3.13341 D90 0.01837 -0.00000 0.00000 -0.00000 -0.00000 0.01836 D91 0.00748 0.00000 0.00000 -0.00000 -0.00000 0.00748 D92 -3.12393 0.00000 0.00000 -0.00000 -0.00000 -3.12393 D93 3.13491 0.00000 0.00000 0.00000 0.00000 3.13492 D94 -0.00544 -0.00000 0.00000 0.00000 0.00000 -0.00544 D95 -0.00599 0.00000 0.00000 0.00000 0.00000 -0.00599 D96 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12770 -0.00000 0.00000 0.00000 0.00000 3.12770 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D103 3.13534 -0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 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 0.000010 0.000004 NO Predicted change in Energy=-4.809826D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582885 5.331206 7.264143 2 9 0 -1.125999 7.964923 3.820215 3 9 0 3.877097 9.621372 3.832063 4 8 0 3.100062 5.639934 4.899423 5 1 0 3.275081 5.388970 3.970583 6 7 0 5.296552 7.400556 0.961293 7 7 0 4.416029 5.999736 2.488759 8 7 0 4.967717 7.072056 3.097032 9 7 0 2.037247 7.549118 8.475043 10 7 0 -0.334686 9.377310 15.478924 11 6 0 4.635394 6.244789 1.209163 12 6 0 5.483599 7.895713 2.170856 13 6 0 4.926131 7.189517 4.545751 14 6 0 3.519082 6.945287 5.055739 15 6 0 2.407027 8.020745 4.910692 16 6 0 1.047494 7.532790 4.565268 17 6 0 0.103314 8.392314 4.139254 18 6 0 0.339756 9.824188 4.264392 19 6 0 1.628862 10.191346 4.201982 20 6 0 2.656125 9.361248 4.347047 21 6 0 3.043498 7.598260 6.287085 22 6 0 2.260647 6.935972 7.350810 23 6 0 0.956789 5.544711 8.846191 24 6 0 1.298772 6.773333 9.341066 25 6 0 0.947365 7.316159 10.666790 26 6 0 0.338607 6.517209 11.643160 27 6 0 0.005172 7.042990 12.881086 28 6 0 0.283825 8.385916 13.160690 29 6 0 0.897012 9.192522 12.196463 30 6 0 1.225068 8.656925 10.959995 31 6 0 -0.058792 8.935566 14.445035 32 1 0 4.306300 5.565837 0.436144 33 1 0 5.967357 8.828063 2.423259 34 1 0 0.817138 6.480079 4.671913 35 1 0 -0.478093 10.459469 4.598592 36 1 0 3.666278 8.391695 6.688358 37 1 0 0.375613 4.764115 9.314526 38 1 0 0.129789 5.471879 11.442295 39 1 0 -0.464993 6.421847 13.635068 40 1 0 1.111110 10.231521 12.420747 41 1 0 1.700040 9.271274 10.204384 42 1 0 5.297151 8.175397 4.815671 43 1 0 5.570575 6.422144 4.984052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112256 0.000000 3 F 5.953831 5.270193 0.000000 4 O 2.826489 4.942657 4.194626 0.000000 5 H 3.703296 5.101730 4.277246 0.977936 0.000000 6 N 7.602595 7.052738 3.897204 4.840788 4.145920 7 N 5.592668 6.028997 3.900148 2.769933 1.967384 8 N 5.643798 6.201095 2.868577 2.964409 2.541827 9 N 2.567461 5.643265 5.407084 4.190420 5.146711 10 N 9.355782 11.770578 12.387415 11.734195 12.703511 11 C 6.842166 6.555159 4.342341 4.042414 3.195046 12 C 6.908967 6.812632 2.884156 4.267887 3.794776 13 C 4.692576 6.144586 2.742944 2.420913 2.509732 14 C 3.351292 4.913548 2.964286 1.379840 1.912909 15 C 3.667637 3.697909 2.426222 2.479654 2.926356 16 C 3.523853 2.337929 3.592551 2.812045 3.148294 17 C 4.617840 1.340022 3.980752 4.139317 4.371341 18 C 5.543533 2.408858 3.569429 5.052775 5.326689 19 C 5.744554 3.562578 2.348675 4.833860 5.081968 20 C 5.089452 4.065924 1.350425 3.788189 4.037799 21 C 2.868373 4.858456 3.288618 2.400801 3.209482 22 C 1.744174 4.999321 4.712310 2.897176 3.853339 23 C 1.714776 5.954482 7.091463 4.492178 5.400952 24 C 2.544417 6.146479 6.716264 4.925183 5.887643 25 C 3.990229 7.182989 7.785296 6.380154 7.346531 26 C 4.704320 8.089464 9.119758 7.339840 8.292421 27 C 6.080249 9.177630 10.174707 8.674898 9.634581 28 C 6.766688 9.455649 10.072797 9.149871 10.118664 29 C 6.301425 8.704086 8.889770 8.409585 9.369489 30 C 4.984752 7.548698 7.666213 7.024839 7.983355 31 C 8.200715 10.722307 11.340050 10.581033 11.550203 32 H 7.354836 6.835015 5.306962 4.623998 3.686048 33 H 7.408492 7.280948 2.642585 4.951458 4.633565 34 H 2.936994 2.589582 4.465022 2.443224 2.779184 35 H 6.136112 2.692287 4.500850 6.010125 6.339611 36 H 3.746818 5.601276 3.116885 3.330628 4.068869 37 H 2.446052 6.533565 8.118543 5.261447 6.111881 38 H 4.425859 8.117166 9.443317 7.187485 8.107171 39 H 6.780264 9.957376 11.188816 9.467444 10.414281 40 H 7.129251 9.171220 9.043698 9.033766 9.976891 41 H 4.917608 7.102863 6.743042 6.579460 7.510879 42 H 5.280171 6.503237 2.252750 3.356008 3.545013 43 H 4.721295 6.969848 3.798685 2.592768 2.713644 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191556 6.625314 6.143146 0.000000 10 N 15.696497 14.238037 13.665318 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825897 15.431801 12 C 1.320307 2.198975 1.342515 7.193069 14.599734 13 C 3.609721 2.430431 1.454067 4.890226 12.328703 14 C 4.486776 2.878883 2.439497 3.775194 11.375810 15 C 4.932722 3.739830 3.278187 3.614383 11.002035 16 C 5.573206 4.243722 4.211430 4.033140 11.154397 17 C 6.168690 5.200776 5.147011 4.821840 11.390794 18 C 6.430730 5.864751 5.509536 5.078090 11.243678 19 C 5.634051 5.317239 4.700941 5.040555 11.475521 20 C 4.720117 4.224957 3.485168 4.550514 11.526660 21 C 5.786139 4.343547 3.762439 2.408758 9.953243 22 C 7.089322 5.400162 5.043944 1.299907 8.874803 23 C 9.189631 7.251919 7.174479 2.307116 7.768518 24 C 9.305711 7.567685 7.248334 1.377382 6.864560 25 C 10.635752 8.980245 8.574617 2.458834 5.389678 26 C 11.809480 10.034751 9.735134 3.739944 4.831830 27 C 13.046380 11.337747 10.970661 4.878391 3.509033 28 C 13.225871 11.690127 11.177758 5.072475 2.596079 29 C 12.198203 10.808186 10.191500 4.224912 3.510808 30 C 10.868739 9.434231 8.851294 2.839340 4.834513 31 C 14.589286 13.099453 12.550523 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585215 16.197263 33 H 2.150605 3.226506 2.129980 7.328408 14.507509 34 H 5.889068 4.236615 4.478615 4.134648 11.247762 35 H 7.478865 6.949319 6.586812 5.461131 10.934956 36 H 6.036508 4.890831 4.041387 2.560454 9.708409 37 H 10.047038 8.027629 8.066675 3.349925 7.732134 38 H 11.843422 9.940638 9.778012 4.093641 5.635823 39 H 13.956283 12.175498 11.873807 5.844467 3.485907 40 H 12.524032 11.290478 10.572951 4.860205 3.488904 41 H 10.093028 8.809678 8.125806 2.463767 5.654390 42 H 3.931490 3.305207 2.068721 4.940669 12.118876 43 H 4.149093 2.781706 2.084866 5.093280 12.399494 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066079 3.617345 1.516419 0.000000 15 C 4.671291 4.121605 2.677687 1.553807 0.000000 16 C 5.078919 5.054102 3.893848 2.587367 1.485177 17 C 5.808360 5.750536 4.987136 3.821165 2.457697 18 C 6.371737 5.878863 5.296744 4.361469 2.818460 19 C 5.794094 4.924876 4.472264 3.852108 2.412327 20 C 4.845218 3.857228 3.147829 2.661542 1.475362 21 C 5.491021 4.794363 2.596850 1.472674 1.574181 22 C 6.620950 6.175794 3.877815 2.617460 2.674385 23 C 8.505671 8.401149 6.079050 4.784818 4.870532 24 C 8.805694 8.377614 6.027105 4.829428 4.734182 25 C 10.207650 9.648533 7.301626 6.183459 5.979943 26 C 11.287378 10.867187 8.477653 7.327537 7.201744 27 C 12.582125 12.060237 9.680657 8.578646 8.381652 28 C 12.898045 12.167760 9.858983 8.844915 8.526652 29 C 11.974365 11.100959 8.875767 7.931914 7.532308 30 C 10.607895 9.796095 7.549416 6.561436 6.196435 31 C 14.299090 13.507585 11.220249 10.243109 9.890442 32 H 1.080202 3.134259 4.461994 4.885003 5.445677 33 H 3.149835 1.080281 2.876448 4.058183 4.417583 34 H 5.159949 5.480434 4.171696 2.768436 2.226750 35 H 7.443084 6.928817 6.316725 5.341897 3.790606 36 H 5.964057 4.894535 2.761020 2.186141 2.209845 37 H 9.275508 9.323650 7.023604 5.725048 5.841749 38 H 11.207804 10.977150 8.574235 7.378776 7.371863 39 H 13.433109 12.999468 10.595717 9.473738 9.323073 40 H 12.410247 11.385733 9.264111 8.416710 7.935229 41 H 9.934280 8.985825 6.838239 5.935291 5.485145 42 H 4.143920 2.666089 1.087416 2.175393 2.895819 43 H 3.893046 3.176954 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456650 0.000000 19 C 2.745522 2.359608 1.341824 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636849 3.726712 4.044287 3.615653 2.649893 22 C 3.096317 4.133898 4.643015 4.572935 3.880845 23 C 4.720909 5.567092 6.299804 6.603906 6.139706 24 C 4.842330 5.577551 6.000004 6.180773 5.786185 25 C 6.106188 6.669278 6.902905 7.108085 6.858673 26 C 7.185436 7.738217 8.085934 8.398522 8.166561 27 C 8.395187 8.845899 9.060597 9.374185 9.232101 28 C 8.671349 9.023244 9.011984 9.237269 9.179290 29 C 7.811050 8.135657 7.976671 8.089807 8.045886 30 C 6.495209 6.917431 6.854004 6.941774 6.802578 31 C 10.039992 10.321363 10.227119 10.456829 10.465244 32 H 5.615905 6.274320 6.965810 6.538008 5.694154 33 H 5.520054 6.125481 6.004326 4.883128 3.866459 34 H 1.082884 2.109482 3.402504 3.827955 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330568 36 H 3.478974 4.380941 4.358141 3.684002 2.728035 37 H 5.538270 6.326249 7.149090 7.560660 7.142144 38 H 7.237612 7.865370 8.396962 8.771700 8.476562 39 H 9.261915 9.714741 10.001655 10.371907 10.229798 40 H 8.306368 8.542919 8.202867 8.235155 8.266140 41 H 5.936983 6.333080 6.118789 6.072925 5.935536 42 H 4.305257 5.242188 5.253398 4.230486 2.932724 43 H 4.676236 5.872495 6.281184 5.509593 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096938 4.721639 3.025052 2.507420 1.400788 27 C 7.281524 5.973489 4.408037 3.778605 2.421870 28 C 7.448666 6.305939 5.209629 4.268497 2.793600 29 C 6.486125 5.516510 4.953224 3.763932 2.421399 30 C 5.124796 4.130414 3.771739 2.484810 1.400264 31 C 8.829764 7.726979 6.623923 5.706902 4.232017 32 H 6.321307 7.339930 9.052544 9.476334 10.909271 33 H 4.999052 6.449842 8.782952 8.594978 9.769441 34 H 2.969139 3.077019 4.280071 4.703080 6.054300 35 H 4.841397 5.243132 6.652505 6.263857 6.981071 36 H 1.085548 2.129266 4.483625 3.906538 4.937326 37 H 4.931063 3.482312 1.080016 2.211309 2.944223 38 H 6.291850 4.839873 2.725617 2.734130 2.161298 39 H 8.227168 6.869158 5.071900 4.655412 3.406644 40 H 6.949100 6.155189 5.896394 4.634514 3.406246 41 H 4.466439 3.729719 4.035391 2.673208 2.145416 42 H 2.752654 4.145294 6.481076 6.199356 7.341289 43 H 3.076892 4.101363 6.080545 6.111890 7.380166 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926647 13.249840 13.639913 12.770325 11.392991 33 H 11.046694 12.169646 12.156909 11.016204 9.767008 34 H 6.987751 8.268415 8.716420 7.998912 6.666711 35 H 8.113837 8.972490 8.842492 7.824559 6.827691 36 H 6.255970 7.319329 7.302883 6.216863 4.927143 37 H 2.915004 4.248629 5.283829 5.309257 4.310813 38 H 1.084743 2.134020 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599498 9.712791 9.737407 8.652853 7.386910 43 H 8.469136 9.681028 9.932952 9.029732 7.719428 31 32 33 34 35 31 C 0.000000 32 H 15.055169 0.000000 33 H 13.448015 4.165316 0.000000 34 H 10.114870 5.563437 6.090503 0.000000 35 H 9.972489 8.010245 6.995526 4.185516 0.000000 36 H 8.621948 6.890957 4.865845 3.979690 5.081203 37 H 6.626601 9.742624 9.760781 4.969239 7.443514 38 H 4.587934 11.772316 11.255406 6.879462 8.490103 39 H 2.672046 14.060924 13.147990 9.054579 9.897497 40 H 2.673183 13.251738 11.202794 8.614184 7.985213 41 H 4.603185 10.767607 8.885512 6.259275 6.130332 42 H 11.044847 5.193443 2.568810 4.792211 6.214302 43 H 11.292354 4.797407 3.536035 4.764026 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605452 2.255828 0.000000 39 H 8.318923 4.703379 2.462612 0.000000 40 H 6.540193 6.331043 4.957273 4.297940 0.000000 41 H 4.123371 4.781259 4.293427 4.957438 2.486198 42 H 2.492687 7.489865 8.827388 10.679841 8.921198 43 H 3.226475 6.963454 8.497885 10.548372 9.471147 41 42 43 41 H 0.000000 42 H 6.571026 0.000000 43 H 7.095805 1.782416 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): 0.3255870 0.0636694 0.0617263 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 2864.6317772506 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000015 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 3264 3192. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3329 327. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001701 -0.000000375 -0.000000053 2 9 -0.000000537 -0.000002174 0.000000423 3 9 -0.000001752 0.000001352 -0.000000143 4 8 0.000001158 0.000000678 -0.000000123 5 1 0.000001214 0.000000907 -0.000000257 6 7 -0.000000681 0.000002439 -0.000000281 7 7 0.000000564 0.000001630 -0.000000275 8 7 -0.000000177 0.000002089 -0.000000279 9 7 0.000000321 -0.000000167 0.000000055 10 7 -0.000000284 -0.000002090 0.000000389 11 6 0.000000435 0.000002168 -0.000000400 12 6 -0.000000680 0.000002530 -0.000000604 13 6 0.000000043 0.000002043 -0.000000286 14 6 0.000000204 0.000000858 -0.000000253 15 6 -0.000000553 0.000000380 0.000000175 16 6 -0.000000275 -0.000000726 0.000000090 17 6 -0.000000916 -0.000001384 0.000000224 18 6 -0.000001902 -0.000001089 0.000000326 19 6 -0.000002185 -0.000000493 0.000000240 20 6 -0.000001606 0.000000597 -0.000000130 21 6 -0.000000085 0.000000670 -0.000000159 22 6 0.000000428 0.000000015 -0.000000074 23 6 0.000001658 -0.000000985 0.000000116 24 6 0.000000824 -0.000000673 0.000000000 25 6 0.000000644 -0.000001025 0.000000121 26 6 0.000001303 -0.000001504 0.000000265 27 6 0.000001135 -0.000001694 0.000000272 28 6 0.000000148 -0.000001539 0.000000324 29 6 -0.000000584 -0.000001153 0.000000242 30 6 -0.000000309 -0.000000733 0.000000192 31 6 -0.000000001 -0.000001961 0.000000104 32 1 0.000000665 0.000001780 -0.000000272 33 1 -0.000001406 0.000002869 -0.000000390 34 1 0.000000518 -0.000000868 0.000000125 35 1 -0.000002303 -0.000001795 0.000000395 36 1 -0.000000574 0.000001084 -0.000000117 37 1 0.000002274 -0.000001352 0.000000096 38 1 0.000002085 -0.000001636 0.000000155 39 1 0.000001663 -0.000002121 0.000000249 40 1 -0.000001267 -0.000000969 0.000000195 41 1 -0.000000844 -0.000000447 0.000000105 42 1 -0.000000668 0.000002353 -0.000000351 43 1 0.000000602 0.000002510 -0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002869 RMS 0.000001105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000057 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 40 DE= -2.55D-11 DEPred=-4.81D-12 R= 5.29D+00 Trust test= 5.29D+00 RLast= 4.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00124 0.00246 0.00460 0.01049 0.01134 Eigenvalues --- 0.01371 0.01524 0.01544 0.01768 0.01792 Eigenvalues --- 0.01800 0.01896 0.01899 0.02045 0.02079 Eigenvalues --- 0.02098 0.02145 0.02151 0.02182 0.02186 Eigenvalues --- 0.02205 0.02217 0.02219 0.02358 0.02393 Eigenvalues --- 0.02488 0.02514 0.02550 0.02575 0.02636 Eigenvalues --- 0.03066 0.03328 0.04566 0.05317 0.05715 Eigenvalues --- 0.05862 0.06063 0.06350 0.07073 0.07637 Eigenvalues --- 0.08273 0.08984 0.09203 0.11162 0.12906 Eigenvalues --- 0.13050 0.14648 0.15726 0.15910 0.15953 Eigenvalues --- 0.15994 0.16002 0.16007 0.16028 0.16115 Eigenvalues --- 0.16519 0.17423 0.17776 0.20325 0.21016 Eigenvalues --- 0.21988 0.22294 0.22690 0.22931 0.23510 Eigenvalues --- 0.23768 0.24004 0.24344 0.24633 0.24823 Eigenvalues --- 0.25013 0.25347 0.25982 0.26181 0.28022 Eigenvalues --- 0.29350 0.29895 0.30979 0.31352 0.32944 Eigenvalues --- 0.33218 0.33540 0.34303 0.34440 0.34822 Eigenvalues --- 0.34984 0.35126 0.35229 0.35297 0.35390 Eigenvalues --- 0.35423 0.35453 0.35580 0.35677 0.35892 Eigenvalues --- 0.35947 0.36134 0.37352 0.40049 0.42023 Eigenvalues --- 0.42480 0.43688 0.45756 0.45994 0.46292 Eigenvalues --- 0.46743 0.47749 0.48496 0.49009 0.49363 Eigenvalues --- 0.50714 0.51235 0.51936 0.52382 0.53861 Eigenvalues --- 0.54912 0.55937 0.56802 0.58656 0.61944 Eigenvalues --- 0.64609 0.67225 1.29640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-7.06275776D-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: 0.17588 0.82412 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 0.00000 -0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 -0.00000 0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 0.00000 2.55193 R5 1.84803 0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 -0.00000 0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 0.00000 2.55942 R8 2.49502 -0.00000 -0.00000 0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 -0.00000 0.00000 2.55234 R10 2.49668 0.00000 -0.00000 0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 -0.00000 0.00000 -0.00000 2.74779 R13 2.45647 0.00000 -0.00000 0.00000 0.00000 2.45647 R14 2.60288 0.00000 0.00000 -0.00000 -0.00000 2.60288 R15 2.18766 0.00000 -0.00000 0.00000 -0.00000 2.18766 R16 2.04129 -0.00000 0.00000 -0.00000 0.00000 2.04129 R17 2.04143 -0.00000 0.00000 -0.00000 0.00000 2.04143 R18 2.86562 -0.00000 -0.00000 0.00000 -0.00000 2.86562 R19 2.05492 0.00000 -0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 0.00000 0.00000 -0.00000 0.00000 2.93627 R22 2.78295 -0.00000 -0.00000 0.00000 -0.00000 2.78295 R23 2.80658 0.00000 -0.00000 0.00000 -0.00000 2.80658 R24 2.78803 0.00000 -0.00000 0.00000 -0.00000 2.78803 R25 2.97477 -0.00000 0.00000 -0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 -0.00000 0.00000 2.54359 R27 2.04635 -0.00000 -0.00000 0.00000 0.00000 2.04635 R28 2.75267 0.00000 -0.00000 0.00000 -0.00000 2.75267 R29 2.53568 -0.00000 0.00000 -0.00000 0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00000 0.00000 2.51083 R32 2.79206 -0.00000 -0.00000 0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 -0.00000 0.00000 2.05139 R34 2.58511 0.00000 -0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 -0.00000 0.00000 -0.00000 0.00000 2.04093 R36 2.78739 0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 0.00000 -0.00000 0.00000 -0.00000 2.64711 R38 2.64612 0.00000 -0.00000 0.00000 -0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 -0.00000 0.00000 2.04987 R41 2.64513 -0.00000 -0.00000 0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 -0.00000 0.00000 0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 0.00000 2.62076 R46 2.04899 -0.00000 -0.00000 0.00000 -0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 0.00000 2.04752 A1 1.55228 0.00000 0.00000 -0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 -0.00000 0.00000 1.87132 A3 1.79418 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0.00748 -0.00000 0.00000 0.00000 0.00000 0.00748 D92 -3.12393 0.00000 0.00000 0.00000 0.00000 -3.12393 D93 3.13492 -0.00000 -0.00000 0.00000 -0.00000 3.13492 D94 -0.00544 0.00000 -0.00000 0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 -0.00000 0.00000 -0.00000 -0.00599 D96 3.13684 0.00000 0.00000 -0.00000 -0.00000 3.13684 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12770 -0.00000 -0.00000 -0.00000 -0.00000 3.12770 D100 -0.00897 -0.00000 -0.00000 0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 -0.00000 0.00000 -0.00000 -0.00136 D102 -3.14007 -0.00000 -0.00000 0.00000 0.00000 -3.14007 D103 3.13534 -0.00000 -0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 -0.00000 0.00000 -0.00000 -0.00336 D105 0.00283 -0.00000 0.00000 -0.00000 0.00000 0.00283 D106 -3.14002 -0.00000 -0.00000 0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14124 -0.00000 -0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 -0.00000 0.00000 0.00000 0.00091 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 0.000009 0.000004 NO Predicted change in Energy=-1.291471D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582879 5.331208 7.264141 2 9 0 -1.125996 7.964932 3.820209 3 9 0 3.877103 9.621372 3.832068 4 8 0 3.100058 5.639934 4.899422 5 1 0 3.275078 5.388969 3.970583 6 7 0 5.296551 7.400554 0.961294 7 7 0 4.416030 5.999733 2.488760 8 7 0 4.967717 7.072052 3.097034 9 7 0 2.037246 7.549118 8.475043 10 7 0 -0.334684 9.377307 15.478926 11 6 0 4.635395 6.244786 1.209164 12 6 0 5.483597 7.895711 2.170858 13 6 0 4.926131 7.189513 4.545752 14 6 0 3.519080 6.945286 5.055739 15 6 0 2.407028 8.020746 4.910692 16 6 0 1.047494 7.532794 4.565265 17 6 0 0.103317 8.392320 4.139250 18 6 0 0.339762 9.824194 4.264389 19 6 0 1.628868 10.191350 4.201982 20 6 0 2.656129 9.361249 4.347048 21 6 0 3.043496 7.598260 6.287085 22 6 0 2.260645 6.935972 7.350809 23 6 0 0.956784 5.544713 8.846189 24 6 0 1.298770 6.773333 9.341066 25 6 0 0.947365 7.316159 10.666791 26 6 0 0.338622 6.517204 11.643166 27 6 0 0.005187 7.042985 12.881092 28 6 0 0.283826 8.385915 13.160691 29 6 0 0.896997 9.192525 12.196459 30 6 0 1.225053 8.656929 10.959990 31 6 0 -0.058791 8.935564 14.445036 32 1 0 4.306302 5.565834 0.436145 33 1 0 5.967355 8.828061 2.423261 34 1 0 0.817136 6.480083 4.671909 35 1 0 -0.478087 10.459476 4.598587 36 1 0 3.666278 8.391694 6.688359 37 1 0 0.375606 4.764118 9.314524 38 1 0 0.129817 5.471870 11.442305 39 1 0 -0.464965 6.421838 13.635079 40 1 0 1.111084 10.231528 12.420738 41 1 0 1.700013 9.271281 10.204374 42 1 0 5.297153 8.175392 4.815673 43 1 0 5.570572 6.422138 4.984053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112257 0.000000 3 F 5.953830 5.270193 0.000000 4 O 2.826489 4.942656 4.194626 0.000000 5 H 3.703296 5.101730 4.277248 0.977936 0.000000 6 N 7.602594 7.052732 3.897205 4.840787 4.145919 7 N 5.592668 6.028998 3.900152 2.769933 1.967385 8 N 5.643798 6.201093 2.868579 2.964408 2.541827 9 N 2.567461 5.643269 5.407082 4.190420 5.146711 10 N 9.355782 11.770585 12.387414 11.734194 12.703511 11 C 6.842165 6.555157 4.342345 4.042414 3.195046 12 C 6.908966 6.812626 2.884155 4.267886 3.794775 13 C 4.692576 6.144586 2.742944 2.420913 2.509732 14 C 3.351292 4.913548 2.964285 1.379840 1.912909 15 C 3.667637 3.697909 2.426222 2.479654 2.926357 16 C 3.523854 2.337929 3.592551 2.812045 3.148295 17 C 4.617841 1.340022 3.980752 4.139317 4.371342 18 C 5.543534 2.408858 3.569429 5.052774 5.326689 19 C 5.744555 3.562579 2.348675 4.833861 5.081969 20 C 5.089452 4.065923 1.350425 3.788189 4.037800 21 C 2.868373 4.858456 3.288616 2.400801 3.209483 22 C 1.744174 4.999323 4.712308 2.897176 3.853339 23 C 1.714776 5.954487 7.091462 4.492178 5.400952 24 C 2.544417 6.146484 6.716262 4.925183 5.887643 25 C 3.990229 7.182995 7.785294 6.380153 7.346530 26 C 4.704320 8.089480 9.119757 7.339838 8.292420 27 C 6.080249 9.177645 10.174707 8.674897 9.634580 28 C 6.766688 9.455656 10.072795 9.149871 10.118664 29 C 6.301425 8.704083 8.889768 8.409585 9.369490 30 C 4.984752 7.548693 7.666211 7.024840 7.983356 31 C 8.200714 10.722314 11.340048 10.581033 11.550203 32 H 7.354836 6.835014 5.306966 4.623998 3.686048 33 H 7.408490 7.280940 2.642580 4.951456 4.633564 34 H 2.936995 2.589582 4.465022 2.443224 2.779184 35 H 6.136113 2.692287 4.500850 6.010125 6.339611 36 H 3.746819 5.601277 3.116882 3.330628 4.068870 37 H 2.446052 6.533569 8.118542 5.261446 6.111881 38 H 4.425859 8.117190 9.443317 7.187482 8.107168 39 H 6.780264 9.957398 11.188815 9.467442 10.414280 40 H 7.129251 9.171210 9.043695 9.033767 9.976892 41 H 4.917608 7.102848 6.743039 6.579462 7.510881 42 H 5.280171 6.503237 2.252750 3.356008 3.545013 43 H 4.721295 6.969848 3.798684 2.592768 2.713642 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191555 6.625315 6.143146 0.000000 10 N 15.696497 14.238037 13.665318 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825897 15.431801 12 C 1.320307 2.198976 1.342515 7.193068 14.599733 13 C 3.609721 2.430431 1.454067 4.890225 12.328703 14 C 4.486775 2.878884 2.439497 3.775194 11.375810 15 C 4.932720 3.739832 3.278186 3.614384 11.002037 16 C 5.573202 4.243723 4.211429 4.033142 11.154400 17 C 6.168686 5.200777 5.147010 4.821844 11.390799 18 C 6.430725 5.864753 5.509534 5.078093 11.243683 19 C 5.634048 5.317242 4.700940 5.040558 11.475525 20 C 4.720115 4.224959 3.485168 4.550514 11.526661 21 C 5.786138 4.343548 3.762439 2.408758 9.953243 22 C 7.089321 5.400162 5.043943 1.299907 8.874803 23 C 9.189630 7.251919 7.174478 2.307116 7.768518 24 C 9.305709 7.567685 7.248333 1.377382 6.864560 25 C 10.635751 8.980245 8.574616 2.458834 5.389678 26 C 11.809478 10.034749 9.735131 3.739943 4.831830 27 C 13.046378 11.337746 10.970658 4.878391 3.509033 28 C 13.225870 11.690128 11.177758 5.072475 2.596079 29 C 12.198203 10.808188 10.191501 4.224913 3.510808 30 C 10.868739 9.434233 8.851296 2.839342 4.834512 31 C 14.589285 13.099453 12.550523 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585215 16.197263 33 H 2.150605 3.226506 2.129980 7.328405 14.507507 34 H 5.889065 4.236616 4.478614 4.134650 11.247764 35 H 7.478860 6.949321 6.586811 5.461135 10.934964 36 H 6.036507 4.890832 4.041387 2.560454 9.708409 37 H 10.047037 8.027629 8.066674 3.349925 7.732133 38 H 11.843418 9.940635 9.778007 4.093639 5.635823 39 H 13.956281 12.175496 11.873803 5.844466 3.485907 40 H 12.524034 11.290481 10.572955 4.860207 3.488904 41 H 10.093029 8.809681 8.125810 2.463769 5.654390 42 H 3.931490 3.305207 2.068721 4.940669 12.118876 43 H 4.149093 2.781704 2.084866 5.093279 12.399494 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539608 0.000000 14 C 4.066079 3.617344 1.516419 0.000000 15 C 4.671291 4.121602 2.677688 1.553807 0.000000 16 C 5.078919 5.054098 3.893847 2.587367 1.485176 17 C 5.808359 5.750531 4.987136 3.821165 2.457697 18 C 6.371736 5.878857 5.296743 4.361469 2.818460 19 C 5.794094 4.924872 4.472264 3.852108 2.412327 20 C 4.845220 3.857225 3.147830 2.661542 1.475362 21 C 5.491022 4.794361 2.596850 1.472674 1.574181 22 C 6.620950 6.175793 3.877815 2.617460 2.674385 23 C 8.505671 8.401148 6.079050 4.784818 4.870533 24 C 8.805694 8.377612 6.027104 4.829427 4.734183 25 C 10.207649 9.648531 7.301625 6.183459 5.979944 26 C 11.287377 10.867184 8.477649 7.327535 7.201747 27 C 12.582124 12.060234 9.680654 8.578644 8.381655 28 C 12.898046 12.167759 9.858983 8.844915 8.526653 29 C 11.974366 11.100960 8.875770 7.931915 7.532308 30 C 10.607896 9.796096 7.549419 6.561437 6.196434 31 C 14.299090 13.507584 11.220248 10.243109 9.890444 32 H 1.080202 3.134259 4.461994 4.885003 5.445678 33 H 3.149835 1.080281 2.876449 4.058181 4.417578 34 H 5.159949 5.480431 4.171695 2.768436 2.226750 35 H 7.443084 6.928812 6.316726 5.341897 3.790607 36 H 5.964057 4.894534 2.761020 2.186141 2.209844 37 H 9.275508 9.323648 7.023604 5.725048 5.841750 38 H 11.207801 10.977144 8.574227 7.378773 7.371868 39 H 13.433107 12.999463 10.595711 9.473736 9.323078 40 H 12.410249 11.385735 9.264116 8.416713 7.935227 41 H 9.934281 8.985827 6.838245 5.935293 5.485142 42 H 4.143920 2.666089 1.087416 2.175393 2.895819 43 H 3.893045 3.176956 1.093744 2.118358 3.545271 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456650 0.000000 19 C 2.745522 2.359608 1.341825 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636850 3.726712 4.044288 3.615654 2.649892 22 C 3.096318 4.133900 4.643017 4.572936 3.880845 23 C 4.720911 5.567096 6.299807 6.603908 6.139706 24 C 4.842333 5.577555 6.000008 6.180776 5.786185 25 C 6.106191 6.669283 6.902910 7.108089 6.858674 26 C 7.185444 7.738230 8.085947 8.398531 8.166564 27 C 8.395195 8.845911 9.060609 9.374194 9.232104 28 C 8.671352 9.023249 9.011990 9.237273 9.179292 29 C 7.811048 8.135655 7.976669 8.089806 8.045885 30 C 6.495206 6.917428 6.854000 6.941772 6.802576 31 C 10.039995 10.321368 10.227125 10.456833 10.465245 32 H 5.615906 6.274320 6.965811 6.538010 5.694156 33 H 5.520048 6.125474 6.004318 4.883121 3.866454 34 H 1.082884 2.109482 3.402504 3.827955 3.433445 35 H 3.300602 2.195940 1.088186 2.160659 3.330568 36 H 3.478974 4.380941 4.358141 3.684002 2.728034 37 H 5.538272 6.326252 7.149092 7.560662 7.142144 38 H 7.237625 7.865389 8.396980 8.771712 8.476567 39 H 9.261926 9.714757 10.001671 10.371918 10.229803 40 H 8.306363 8.542911 8.202859 8.235149 8.266137 41 H 5.936975 6.333068 6.118776 6.072916 5.935530 42 H 4.305257 5.242189 5.253398 4.230487 2.932725 43 H 4.676235 5.872494 6.281184 5.509594 4.187855 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096936 4.721638 3.025053 2.507420 1.400788 27 C 7.281523 5.973489 4.408038 3.778605 2.421870 28 C 7.448667 6.305939 5.209628 4.268497 2.793600 29 C 6.486126 5.516510 4.953223 3.763932 2.421399 30 C 5.124798 4.130415 3.771738 2.484810 1.400264 31 C 8.829764 7.726979 6.623923 5.706902 4.232016 32 H 6.321308 7.339930 9.052544 9.476334 10.909271 33 H 4.999050 6.449840 8.782950 8.594976 9.769438 34 H 2.969140 3.077020 4.280074 4.703083 6.054303 35 H 4.841398 5.243134 6.652509 6.263862 6.981078 36 H 1.085548 2.129266 4.483625 3.906538 4.937326 37 H 4.931063 3.482312 1.080016 2.211308 2.944223 38 H 6.291848 4.839872 2.725619 2.734130 2.161298 39 H 8.227167 6.869157 5.071901 4.655412 3.406643 40 H 6.949102 6.155190 5.896393 4.634514 3.406246 41 H 4.466442 3.729720 4.035390 2.673208 2.145416 42 H 2.752654 4.145294 6.481076 6.199356 7.341288 43 H 3.076892 4.101363 6.080544 6.111889 7.380164 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926647 13.249840 13.639913 12.770326 11.392992 33 H 11.046690 12.169641 12.156907 11.016204 9.767008 34 H 6.987759 8.268422 8.716423 7.998910 6.666709 35 H 8.113854 8.972506 8.842499 7.824556 6.827687 36 H 6.255968 7.319327 7.302883 6.216865 4.927145 37 H 2.915005 4.248629 5.283828 5.309255 4.310812 38 H 1.084743 2.134020 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599494 9.712787 9.737407 8.652857 7.386914 43 H 8.469129 9.681022 9.932951 9.029737 7.719433 31 32 33 34 35 31 C 0.000000 32 H 15.055170 0.000000 33 H 13.448013 4.165316 0.000000 34 H 10.114872 5.563437 6.090498 0.000000 35 H 9.972496 8.010245 6.995518 4.185516 0.000000 36 H 8.621948 6.890957 4.865843 3.979690 5.081203 37 H 6.626600 9.742625 9.760779 4.969241 7.443518 38 H 4.587935 11.772315 11.255400 6.879474 8.490126 39 H 2.672046 14.060924 13.147985 9.054589 9.897519 40 H 2.673183 13.251739 11.202796 8.614180 7.985204 41 H 4.603185 10.767608 8.885515 6.259267 6.130317 42 H 11.044846 5.193443 2.568810 4.792212 6.214304 43 H 11.292353 4.797406 3.536037 4.764026 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605447 2.255832 0.000000 39 H 8.318919 4.703380 2.462612 0.000000 40 H 6.540198 6.331040 4.957273 4.297940 0.000000 41 H 4.123377 4.781256 4.293427 4.957438 2.486198 42 H 2.492688 7.489865 8.827380 10.679835 8.921205 43 H 3.226476 6.963454 8.497873 10.548363 9.471155 41 42 43 41 H 0.000000 42 H 6.571034 0.000000 43 H 7.095816 1.782416 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): 0.3255869 0.0636694 0.0617263 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 2864.6317112539 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000014 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2672. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2231 2147. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2672. Iteration 1 A^-1*A deviation from orthogonality is 1.49D-15 for 3130 2943. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001728 -0.000000390 -0.000000041 2 9 -0.000000598 -0.000002186 0.000000417 3 9 -0.000001826 0.000001337 -0.000000156 4 8 0.000001185 0.000000706 -0.000000120 5 1 0.000001203 0.000000906 -0.000000266 6 7 -0.000000662 0.000002455 -0.000000333 7 7 0.000000562 0.000001760 -0.000000241 8 7 -0.000000191 0.000002049 -0.000000370 9 7 0.000000259 -0.000000137 0.000000056 10 7 -0.000000267 -0.000002094 0.000000380 11 6 0.000000408 0.000002103 -0.000000410 12 6 -0.000000644 0.000002506 -0.000000461 13 6 0.000000034 0.000002053 -0.000000292 14 6 0.000000181 0.000000852 -0.000000237 15 6 -0.000000582 0.000000403 0.000000205 16 6 -0.000000220 -0.000000735 0.000000096 17 6 -0.000000850 -0.000001436 0.000000251 18 6 -0.000001964 -0.000000989 0.000000303 19 6 -0.000002202 -0.000000553 0.000000252 20 6 -0.000001464 0.000000573 -0.000000124 21 6 -0.000000078 0.000000700 -0.000000214 22 6 0.000000438 -0.000000005 -0.000000071 23 6 0.000001640 -0.000000983 0.000000134 24 6 0.000000851 -0.000000666 0.000000012 25 6 0.000000634 -0.000001026 0.000000118 26 6 0.000001275 -0.000001492 0.000000229 27 6 0.000001050 -0.000001850 0.000000177 28 6 0.000000171 -0.000001535 0.000000279 29 6 -0.000000457 -0.000001101 0.000000150 30 6 -0.000000264 -0.000000764 0.000000176 31 6 -0.000000070 -0.000001879 0.000000295 32 1 0.000000659 0.000001779 -0.000000286 33 1 -0.000001392 0.000002847 -0.000000409 34 1 0.000000517 -0.000000843 0.000000125 35 1 -0.000002299 -0.000001798 0.000000408 36 1 -0.000000580 0.000001049 -0.000000118 37 1 0.000002276 -0.000001348 0.000000088 38 1 0.000002030 -0.000001606 0.000000142 39 1 0.000001595 -0.000002109 0.000000260 40 1 -0.000001212 -0.000000960 0.000000237 41 1 -0.000000794 -0.000000467 0.000000147 42 1 -0.000000676 0.000002337 -0.000000359 43 1 0.000000597 0.000002538 -0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002847 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 0.000000188 RMS 0.000000040 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 41 DE= 2.09D-11 DEPred=-1.29D-11 R=-1.62D+00 Trust test=-1.62D+00 RLast= 3.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 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 0 1 ITU= 0 Eigenvalues --- 0.00193 0.00233 0.00421 0.01022 0.01129 Eigenvalues --- 0.01357 0.01517 0.01548 0.01759 0.01791 Eigenvalues --- 0.01800 0.01895 0.01897 0.02043 0.02079 Eigenvalues --- 0.02098 0.02145 0.02151 0.02182 0.02186 Eigenvalues --- 0.02205 0.02217 0.02219 0.02358 0.02388 Eigenvalues --- 0.02490 0.02513 0.02551 0.02578 0.02637 Eigenvalues --- 0.03072 0.03324 0.04584 0.05315 0.05716 Eigenvalues --- 0.05866 0.06042 0.06327 0.07066 0.07625 Eigenvalues --- 0.08260 0.08989 0.09190 0.11086 0.12912 Eigenvalues --- 0.12982 0.14432 0.15730 0.15910 0.15949 Eigenvalues --- 0.15994 0.16002 0.16007 0.16030 0.16116 Eigenvalues --- 0.16517 0.17342 0.17771 0.20327 0.20982 Eigenvalues --- 0.21982 0.22273 0.22670 0.22924 0.23507 Eigenvalues --- 0.23770 0.23983 0.24346 0.24636 0.24796 Eigenvalues --- 0.25012 0.25353 0.25974 0.26183 0.28001 Eigenvalues --- 0.29375 0.29884 0.30892 0.31349 0.32952 Eigenvalues --- 0.33225 0.33557 0.34312 0.34433 0.34812 Eigenvalues --- 0.34985 0.35125 0.35225 0.35296 0.35389 Eigenvalues --- 0.35422 0.35452 0.35579 0.35677 0.35892 Eigenvalues --- 0.35945 0.36130 0.37373 0.40087 0.42029 Eigenvalues --- 0.42480 0.43655 0.45753 0.45984 0.46229 Eigenvalues --- 0.46722 0.47732 0.48508 0.48970 0.49345 Eigenvalues --- 0.50632 0.51185 0.51939 0.52390 0.53779 Eigenvalues --- 0.54857 0.55919 0.56805 0.58638 0.61982 Eigenvalues --- 0.64633 0.67229 1.29645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-3.30889532D-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= 1.93090752D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 -0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 -0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 -0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 -0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04093 -0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 -0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 -0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 -0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 -0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10533 0.00000 0.00000 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0.00000 0.00000 -0.19238 D60 -2.54930 -0.00000 0.00000 0.00000 0.00000 -2.54930 D61 2.32753 -0.00000 0.00000 0.00000 0.00000 2.32753 D62 -0.02939 -0.00000 0.00000 0.00000 0.00000 -0.02939 D63 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D64 -0.20508 -0.00000 0.00000 0.00000 0.00000 -0.20508 D65 -0.01840 -0.00000 0.00000 -0.00000 -0.00000 -0.01840 D66 2.92186 -0.00000 0.00000 0.00000 0.00000 2.92186 D67 -2.82269 -0.00000 0.00000 0.00000 0.00000 -2.82269 D68 0.53623 -0.00000 0.00000 0.00000 0.00000 0.53623 D69 0.51590 -0.00000 0.00000 0.00000 0.00000 0.51590 D70 -2.40836 0.00000 0.00000 0.00000 0.00000 -2.40836 D71 -0.28212 0.00000 0.00000 0.00000 0.00000 -0.28212 D72 2.62557 -0.00000 0.00000 -0.00000 -0.00000 2.62557 D73 2.72194 -0.00000 0.00000 -0.00001 -0.00001 2.72193 D74 -0.25477 -0.00000 0.00000 -0.00000 -0.00000 -0.25477 D75 -0.14305 -0.00000 0.00000 0.00001 0.00001 -0.14304 D76 2.98584 0.00000 0.00000 0.00001 0.00001 2.98585 D77 1.17345 -0.00000 0.00000 0.00000 0.00000 1.17346 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.691855D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582907 5.331200 7.264149 2 9 0 -1.126006 7.964906 3.820241 3 9 0 3.877081 9.621370 3.832043 4 8 0 3.100074 5.639933 4.899424 5 1 0 3.275086 5.388971 3.970582 6 7 0 5.296554 7.400559 0.961288 7 7 0 4.416021 5.999747 2.488755 8 7 0 4.967717 7.072062 3.097027 9 7 0 2.037252 7.549117 8.475043 10 7 0 -0.334700 9.377319 15.478914 11 6 0 4.635388 6.244798 1.209158 12 6 0 5.483605 7.895715 2.170851 13 6 0 4.926134 7.189525 4.545746 14 6 0 3.519087 6.945288 5.055737 15 6 0 2.407027 8.020741 4.910694 16 6 0 1.047493 7.532780 4.565278 17 6 0 0.103307 8.392301 4.139271 18 6 0 0.339745 9.824177 4.264410 19 6 0 1.628848 10.191337 4.201990 20 6 0 2.656117 9.361244 4.347044 21 6 0 3.043504 7.598260 6.287085 22 6 0 2.260658 6.935969 7.350812 23 6 0 0.956806 5.544705 8.846194 24 6 0 1.298781 6.773331 9.341066 25 6 0 0.947368 7.316160 10.666788 26 6 0 0.338573 6.517220 11.643145 27 6 0 0.005134 7.043004 12.881068 28 6 0 0.283819 8.385921 13.160684 29 6 0 0.897041 9.192515 12.196471 30 6 0 1.225101 8.656916 10.960004 31 6 0 -0.058803 8.935574 14.445027 32 1 0 4.306288 5.565848 0.436140 33 1 0 5.967371 8.828061 2.423254 34 1 0 0.817143 6.480068 4.671922 35 1 0 -0.478104 10.459454 4.598618 36 1 0 3.666283 8.391698 6.688356 37 1 0 0.375636 4.764105 9.314531 38 1 0 0.129728 5.471898 11.442271 39 1 0 -0.465059 6.421870 13.635040 40 1 0 1.111163 10.231508 12.420763 41 1 0 1.700100 9.271257 10.204403 42 1 0 5.297147 8.175409 4.815663 43 1 0 5.570583 6.422158 4.984048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112252 0.000000 3 F 5.953835 5.270189 0.000000 4 O 2.826488 4.942660 4.194626 0.000000 5 H 3.703294 5.101730 4.277242 0.977936 0.000000 6 N 7.602597 7.052757 3.897197 4.840791 4.145923 7 N 5.592663 6.028994 3.900133 2.769930 1.967383 8 N 5.643797 6.201102 2.868572 2.964409 2.541829 9 N 2.567461 5.643250 5.407092 4.190421 5.146711 10 N 9.355783 11.770546 12.387424 11.734195 12.703511 11 C 6.842164 6.555165 4.342326 4.042415 3.195047 12 C 6.908970 6.812653 2.884158 4.267891 3.794780 13 C 4.692575 6.144589 2.742946 2.420913 2.509735 14 C 3.351291 4.913549 2.964288 1.379840 1.912909 15 C 3.667636 3.697909 2.426223 2.479655 2.926354 16 C 3.523852 2.337929 3.592549 2.812048 3.148293 17 C 4.617836 1.340022 3.980750 4.139320 4.371341 18 C 5.543530 2.408859 3.569429 5.052777 5.326689 19 C 5.744551 3.562577 2.348675 4.833860 5.081965 20 C 5.089453 4.065924 1.350424 3.788189 4.037796 21 C 2.868373 4.858453 3.288625 2.400802 3.209482 22 C 1.744174 4.999314 4.712317 2.897176 3.853338 23 C 1.714776 5.954468 7.091468 4.492178 5.400951 24 C 2.544417 6.146459 6.716271 4.925184 5.887643 25 C 3.990230 7.182964 7.785304 6.380154 7.346530 26 C 4.704320 8.089414 9.119764 7.339843 8.292423 27 C 6.080249 9.177580 10.174714 8.674901 9.634582 28 C 6.766689 9.455620 10.072805 9.149872 10.118664 29 C 6.301426 8.704078 8.889781 8.409583 9.369487 30 C 4.984753 7.548696 7.666224 7.024837 7.983353 31 C 8.200715 10.722276 11.340058 10.581034 11.550203 32 H 7.354833 6.835015 5.306943 4.623997 3.686047 33 H 7.408498 7.280976 2.642601 4.951463 4.633570 34 H 2.936993 2.589582 4.465019 2.443226 2.779182 35 H 6.136107 2.692289 4.500851 6.010127 6.339610 36 H 3.746818 5.601274 3.116898 3.330628 4.068869 37 H 2.446051 6.533551 8.118548 5.261445 6.111878 38 H 4.425859 8.117099 9.443322 7.187491 8.107175 39 H 6.780264 9.957313 11.188821 9.467448 10.414284 40 H 7.129252 9.171227 9.043709 9.033763 9.976887 41 H 4.917609 7.102884 6.743055 6.579456 7.510875 42 H 5.280170 6.503236 2.252754 3.356008 3.545015 43 H 4.721294 6.969851 3.798687 2.592770 2.713651 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191559 6.625310 6.143147 0.000000 10 N 15.696499 14.238033 13.665320 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825895 15.431798 12 C 1.320307 2.198975 1.342515 7.193074 14.599739 13 C 3.609721 2.430432 1.454067 4.890227 12.328706 14 C 4.486779 2.878878 2.439497 3.775195 11.375811 15 C 4.932728 3.739821 3.278187 3.614380 11.002029 16 C 5.573217 4.243715 4.211434 4.033132 11.154382 17 C 6.168707 5.200771 5.147017 4.821827 11.390769 18 C 6.430746 5.864746 5.509541 5.078076 11.243650 19 C 5.634062 5.317230 4.700943 5.040546 11.475503 20 C 4.720121 4.224946 3.485167 4.550513 11.526655 21 C 5.786142 4.343543 3.762439 2.408758 9.953243 22 C 7.089325 5.400157 5.043944 1.299906 8.874803 23 C 9.189634 7.251915 7.174479 2.307116 7.768519 24 C 9.305714 7.567681 7.248335 1.377382 6.864560 25 C 10.635755 8.980241 8.574618 2.458834 5.389678 26 C 11.809486 10.034751 9.735140 3.739946 4.831830 27 C 13.046385 11.337747 10.970667 4.878393 3.509033 28 C 13.225873 11.690124 11.177760 5.072475 2.596079 29 C 12.198203 10.808179 10.191496 4.224910 3.510808 30 C 10.868739 9.434224 8.851290 2.839338 4.834513 31 C 14.589288 13.099449 12.550524 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585210 16.197257 33 H 2.150605 3.226506 2.129980 7.328417 14.507518 34 H 5.889078 4.236609 4.478617 4.134641 11.247750 35 H 7.478882 6.949314 6.586817 5.461113 10.934918 36 H 6.036510 4.890827 4.041387 2.560456 9.708410 37 H 10.047040 8.027624 8.066674 3.349925 7.732137 38 H 11.843430 9.940643 9.778024 4.093645 5.635823 39 H 13.956290 12.175500 11.873816 5.844469 3.485907 40 H 12.524031 11.290468 10.572944 4.860203 3.488904 41 H 10.093026 8.809667 8.125797 2.463762 5.654390 42 H 3.931488 3.305206 2.068721 4.940670 12.118879 43 H 4.149092 2.781714 2.084867 5.093281 12.399499 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066077 3.617349 1.516418 0.000000 15 C 4.671288 4.121614 2.677686 1.553806 0.000000 16 C 5.078919 5.054116 3.893848 2.587368 1.485177 17 C 5.808363 5.750555 4.987138 3.821165 2.457697 18 C 6.371740 5.878882 5.296744 4.361470 2.818461 19 C 5.794091 4.924892 4.472262 3.852106 2.412325 20 C 4.845212 3.857238 3.147828 2.661542 1.475363 21 C 5.491020 4.794367 2.596848 1.472674 1.574181 22 C 6.620949 6.175799 3.877814 2.617460 2.674383 23 C 8.505670 8.401153 6.079051 4.784818 4.870529 24 C 8.805693 8.377619 6.027106 4.829428 4.734178 25 C 10.207648 9.648538 7.301628 6.183460 5.979938 26 C 11.287379 10.867197 8.477664 7.327541 7.201734 27 C 12.582125 12.060246 9.680667 8.578649 8.381642 28 C 12.898044 12.167765 9.858986 8.844916 8.526646 29 C 11.974361 11.100960 8.875762 7.931912 7.532307 30 C 10.607892 9.796096 7.549410 6.561433 6.196436 31 C 14.299088 13.507590 11.220251 10.243109 9.890436 32 H 1.080202 3.134259 4.461995 4.884999 5.445670 33 H 3.149835 1.080281 2.876447 4.058190 4.417599 34 H 5.159949 5.480445 4.171697 2.768437 2.226750 35 H 7.443088 6.928837 6.316725 5.341896 3.790606 36 H 5.964055 4.894539 2.761018 2.186141 2.209845 37 H 9.275506 9.323653 7.023604 5.725047 5.841747 38 H 11.207807 10.977163 8.574253 7.378783 7.371851 39 H 13.433110 12.999479 10.595731 9.473743 9.323061 40 H 12.410242 11.385731 9.264100 8.416706 7.935231 41 H 9.934274 8.985822 6.838224 5.935285 5.485152 42 H 4.143918 2.666088 1.087416 2.175393 2.895815 43 H 3.893050 3.176950 1.093744 2.118358 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745519 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328674 0.000000 21 C 2.636848 3.726709 4.044284 3.615649 2.649894 22 C 3.096313 4.133891 4.643008 4.572929 3.880845 23 C 4.720902 5.567081 6.299793 6.603898 6.139705 24 C 4.842321 5.577535 5.999988 6.180762 5.786183 25 C 6.106176 6.669257 6.902884 7.108071 6.858670 26 C 7.185412 7.738178 8.085895 8.398496 8.166552 27 C 8.395164 8.845861 9.060557 9.374159 9.232091 28 C 8.671335 9.023221 9.011958 9.237252 9.179286 29 C 7.811048 8.135651 7.976664 8.089803 8.045888 30 C 6.495210 6.917430 6.854001 6.941773 6.802582 31 C 10.039978 10.321338 10.227092 10.456812 10.465239 32 H 5.615901 6.274318 6.965808 6.538001 5.694143 33 H 5.520074 6.125508 6.004356 4.883155 3.866479 34 H 1.082884 2.109482 3.402505 3.827952 3.433445 35 H 3.300603 2.195942 1.088186 2.160659 3.330569 36 H 3.478974 4.380939 4.358138 3.684000 2.728039 37 H 5.538264 6.326238 7.149080 7.560653 7.142143 38 H 7.237580 7.865319 8.396911 8.771666 8.476549 39 H 9.261885 9.714693 10.001605 10.371873 10.229786 40 H 8.306373 8.542925 8.202871 8.235159 8.266146 41 H 5.936997 6.333098 6.118807 6.072939 5.935547 42 H 4.305255 5.242187 5.253395 4.230482 2.932720 43 H 4.676237 5.872496 6.281185 5.509591 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096940 4.721641 3.025051 2.507421 1.400788 27 C 7.281526 5.973490 4.408037 3.778605 2.421870 28 C 7.448666 6.305939 5.209630 4.268498 2.793600 29 C 6.486123 5.516508 4.953226 3.763932 2.421399 30 C 5.124794 4.130413 3.771741 2.484810 1.400264 31 C 8.829764 7.726979 6.623924 5.706902 4.232017 32 H 6.321304 7.339926 9.052541 9.476330 10.909267 33 H 4.999060 6.449850 8.782959 8.594987 9.769450 34 H 2.969139 3.077016 4.280065 4.703072 6.054290 35 H 4.841392 5.243122 6.652490 6.263836 6.981043 36 H 1.085548 2.129266 4.483626 3.906540 4.937328 37 H 4.931063 3.482312 1.080016 2.211309 2.944225 38 H 6.291856 4.839877 2.725614 2.734131 2.161298 39 H 8.227171 6.869160 5.071899 4.655412 3.406644 40 H 6.949096 6.155187 5.896396 4.634514 3.406246 41 H 4.466434 3.729716 4.035394 2.673208 2.145416 42 H 2.752652 4.145293 6.481077 6.199358 7.341292 43 H 3.076890 4.101363 6.080546 6.111893 7.380169 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399742 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926644 13.249836 13.639908 12.770319 11.392986 33 H 11.046708 12.169659 12.156918 11.016208 9.767012 34 H 6.987729 8.268394 8.716409 7.998911 6.666714 35 H 8.113787 8.972438 8.842457 7.824547 6.827685 36 H 6.255978 7.319336 7.302885 6.216859 4.927138 37 H 2.915001 4.248628 5.283831 5.309261 4.310818 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395477 2.149288 1.083499 42 H 8.599510 9.712802 9.737410 8.652847 7.386903 43 H 8.469153 9.681044 9.932956 9.029724 7.719418 31 32 33 34 35 31 C 0.000000 32 H 15.055164 0.000000 33 H 13.448024 4.165316 0.000000 34 H 10.114858 5.563432 6.090520 0.000000 35 H 9.972452 8.010244 6.995556 4.185517 0.000000 36 H 8.621949 6.890953 4.865853 3.979690 5.081197 37 H 6.626603 9.742620 9.760786 4.969233 7.443501 38 H 4.587934 11.772315 11.255425 6.879430 8.490039 39 H 2.672046 14.060920 13.148006 9.054552 9.897433 40 H 2.673184 13.251732 11.202795 8.614191 7.985217 41 H 4.603185 10.767601 8.885512 6.259288 6.130352 42 H 11.044850 5.193441 2.568808 4.792210 6.214298 43 H 11.292359 4.797413 3.536026 4.764029 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605464 2.255818 0.000000 39 H 8.318932 4.703376 2.462611 0.000000 40 H 6.540186 6.331048 4.957273 4.297940 0.000000 41 H 4.123359 4.781265 4.293427 4.957438 2.486198 42 H 2.492685 7.489865 8.827408 10.679857 8.921186 43 H 3.226470 6.963455 8.497914 10.548395 9.471130 41 42 43 41 H 0.000000 42 H 6.571009 0.000000 43 H 7.095781 1.782416 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): 0.3255874 0.0636694 0.0617263 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 2864.6321913516 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000052 -0.000039 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1983. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1982 756. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1983. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3293 2688. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001614 -0.000000419 -0.000000006 2 9 -0.000000615 -0.000002208 0.000000400 3 9 -0.000001787 0.000001338 -0.000000106 4 8 0.000001147 0.000000758 -0.000000209 5 1 0.000001212 0.000000904 -0.000000211 6 7 -0.000000541 0.000002455 -0.000000363 7 7 0.000000651 0.000001770 -0.000000388 8 7 -0.000000024 0.000002201 -0.000000279 9 7 0.000000213 -0.000000175 0.000000016 10 7 -0.000000262 -0.000002106 0.000000354 11 6 0.000000228 0.000001927 -0.000000345 12 6 -0.000000828 0.000002521 -0.000000383 13 6 -0.000000008 0.000002043 -0.000000379 14 6 0.000000246 0.000000987 -0.000000171 15 6 -0.000000524 0.000000274 -0.000000027 16 6 -0.000000211 -0.000000701 0.000000141 17 6 -0.000000955 -0.000001349 0.000000262 18 6 -0.000001887 -0.000001268 0.000000302 19 6 -0.000002087 -0.000000149 0.000000126 20 6 -0.000001639 0.000000384 0.000000027 21 6 -0.000000036 0.000000618 -0.000000077 22 6 0.000000507 0.000000073 -0.000000051 23 6 0.000001667 -0.000000916 0.000000030 24 6 0.000000870 -0.000000714 0.000000091 25 6 0.000000642 -0.000001020 0.000000156 26 6 0.000001330 -0.000001457 0.000000142 27 6 0.000001133 -0.000001721 0.000000278 28 6 0.000000162 -0.000001609 0.000000226 29 6 -0.000000561 -0.000001092 0.000000205 30 6 -0.000000306 -0.000000852 0.000000147 31 6 -0.000000071 -0.000001866 0.000000327 32 1 0.000000685 0.000001762 -0.000000347 33 1 -0.000001412 0.000002876 -0.000000388 34 1 0.000000514 -0.000000862 0.000000103 35 1 -0.000002317 -0.000001779 0.000000425 36 1 -0.000000603 0.000001107 -0.000000137 37 1 0.000002283 -0.000001356 0.000000117 38 1 0.000002074 -0.000001636 0.000000171 39 1 0.000001644 -0.000002130 0.000000275 40 1 -0.000001254 -0.000000955 0.000000221 41 1 -0.000000834 -0.000000443 0.000000097 42 1 -0.000000666 0.000002307 -0.000000334 43 1 0.000000608 0.000002477 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002876 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 0.000000200 RMS 0.000000041 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 42 DE= 8.23D-11 DEPred=-1.69D-11 R=-4.87D+00 Trust test=-4.87D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 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 0 ITU= 1 0 Eigenvalues --- 0.00144 0.00242 0.00454 0.01053 0.01125 Eigenvalues --- 0.01369 0.01526 0.01542 0.01763 0.01792 Eigenvalues --- 0.01800 0.01897 0.01898 0.02044 0.02079 Eigenvalues --- 0.02098 0.02145 0.02151 0.02182 0.02186 Eigenvalues --- 0.02205 0.02217 0.02221 0.02358 0.02396 Eigenvalues --- 0.02490 0.02514 0.02553 0.02580 0.02637 Eigenvalues --- 0.03068 0.03312 0.04580 0.05315 0.05710 Eigenvalues --- 0.05866 0.06068 0.06356 0.07073 0.07640 Eigenvalues --- 0.08270 0.08993 0.09200 0.11160 0.12904 Eigenvalues --- 0.13074 0.14510 0.15733 0.15909 0.15952 Eigenvalues --- 0.15994 0.16001 0.16007 0.16032 0.16114 Eigenvalues --- 0.16525 0.17327 0.17781 0.20326 0.20983 Eigenvalues --- 0.21988 0.22278 0.22684 0.22919 0.23504 Eigenvalues --- 0.23768 0.24004 0.24346 0.24628 0.24820 Eigenvalues --- 0.25012 0.25351 0.25986 0.26209 0.27971 Eigenvalues --- 0.29342 0.29869 0.30949 0.31354 0.32907 Eigenvalues --- 0.33220 0.33535 0.34312 0.34440 0.34818 Eigenvalues --- 0.34985 0.35122 0.35229 0.35295 0.35390 Eigenvalues --- 0.35423 0.35453 0.35579 0.35678 0.35895 Eigenvalues --- 0.35948 0.36138 0.37337 0.40113 0.42031 Eigenvalues --- 0.42480 0.43628 0.45755 0.46012 0.46274 Eigenvalues --- 0.46731 0.47744 0.48512 0.48954 0.49388 Eigenvalues --- 0.50745 0.51136 0.51935 0.52395 0.53829 Eigenvalues --- 0.54896 0.55969 0.56797 0.58653 0.62082 Eigenvalues --- 0.64669 0.67229 1.29656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-5.05353816D-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: 0.42473 0.57527 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001849 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 -0.00000 0.00000 3.29601 R2 3.24046 -0.00000 -0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 0.00000 2.55193 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60752 -0.00000 -0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 0.00000 0.00000 -0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 -0.00000 0.00000 2.49502 R9 2.55234 0.00000 0.00000 -0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 -0.00000 0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 -0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 0.00000 0.00000 -0.00000 0.00000 2.45647 R14 2.60288 0.00000 -0.00000 0.00000 -0.00000 2.60288 R15 2.18766 -0.00000 -0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 -0.00000 0.00000 2.04129 R17 2.04143 0.00000 -0.00000 0.00000 -0.00000 2.04143 R18 2.86562 0.00000 0.00000 -0.00000 0.00000 2.86562 R19 2.05492 0.00000 -0.00000 0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 -0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 0.00000 -0.00000 0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 -0.00000 0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 -0.00000 0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 -0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 -0.00000 0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 0.00000 2.04635 R28 2.75267 0.00000 -0.00000 0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00000 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-0.00000 -0.00132 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 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 0.000018 0.000004 NO Predicted change in Energy=-2.225999D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582892 5.331204 7.264145 2 9 0 -1.126000 7.964922 3.820225 3 9 0 3.877094 9.621370 3.832056 4 8 0 3.100065 5.639933 4.899423 5 1 0 3.275080 5.388970 3.970582 6 7 0 5.296552 7.400556 0.961291 7 7 0 4.416024 5.999740 2.488757 8 7 0 4.967717 7.072056 3.097030 9 7 0 2.037250 7.549117 8.475043 10 7 0 -0.334695 9.377313 15.478919 11 6 0 4.635389 6.244793 1.209160 12 6 0 5.483602 7.895712 2.170855 13 6 0 4.926132 7.189517 4.545749 14 6 0 3.519083 6.945286 5.055738 15 6 0 2.407028 8.020744 4.910693 16 6 0 1.047494 7.532788 4.565272 17 6 0 0.103313 8.392313 4.139261 18 6 0 0.339755 9.824187 4.264400 19 6 0 1.628861 10.191345 4.201986 20 6 0 2.656125 9.361247 4.347047 21 6 0 3.043501 7.598259 6.287085 22 6 0 2.260652 6.935970 7.350810 23 6 0 0.956795 5.544709 8.846192 24 6 0 1.298776 6.773332 9.341066 25 6 0 0.947367 7.316159 10.666789 26 6 0 0.338602 6.517210 11.643158 27 6 0 0.005165 7.042993 12.881082 28 6 0 0.283821 8.385918 13.160687 29 6 0 0.897013 9.192522 12.196463 30 6 0 1.225072 8.656924 10.959995 31 6 0 -0.058798 8.935569 14.445031 32 1 0 4.306291 5.565842 0.436142 33 1 0 5.967365 8.828059 2.423258 34 1 0 0.817139 6.480077 4.671916 35 1 0 -0.478093 10.459467 4.598602 36 1 0 3.666282 8.391695 6.688358 37 1 0 0.375620 4.764112 9.314528 38 1 0 0.129783 5.471881 11.442292 39 1 0 -0.465004 6.421851 13.635062 40 1 0 1.111113 10.231521 12.420747 41 1 0 1.700048 9.271272 10.204385 42 1 0 5.297151 8.175398 4.815668 43 1 0 5.570577 6.422146 4.984050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112255 0.000000 3 F 5.953832 5.270191 0.000000 4 O 2.826488 4.942658 4.194626 0.000000 5 H 3.703295 5.101729 4.277245 0.977936 0.000000 6 N 7.602596 7.052744 3.897200 4.840789 4.145921 7 N 5.592665 6.028995 3.900142 2.769931 1.967384 8 N 5.643797 6.201097 2.868575 2.964409 2.541828 9 N 2.567461 5.643260 5.407087 4.190420 5.146711 10 N 9.355782 11.770564 12.387419 11.734195 12.703511 11 C 6.842165 6.555159 4.342335 4.042414 3.195046 12 C 6.908968 6.812639 2.884156 4.267888 3.794778 13 C 4.692575 6.144587 2.742945 2.420913 2.509733 14 C 3.351292 4.913548 2.964287 1.379840 1.912909 15 C 3.667637 3.697909 2.426223 2.479655 2.926356 16 C 3.523853 2.337929 3.592550 2.812046 3.148293 17 C 4.617839 1.340022 3.980751 4.139319 4.371341 18 C 5.543533 2.408859 3.569429 5.052776 5.326688 19 C 5.744554 3.562578 2.348675 4.833860 5.081967 20 C 5.089453 4.065924 1.350424 3.788189 4.037798 21 C 2.868373 4.858455 3.288620 2.400802 3.209482 22 C 1.744174 4.999319 4.712313 2.897176 3.853339 23 C 1.714776 5.954478 7.091465 4.492178 5.400951 24 C 2.544417 6.146472 6.716267 4.925183 5.887643 25 C 3.990229 7.182979 7.785299 6.380154 7.346530 26 C 4.704320 8.089450 9.119761 7.339840 8.292421 27 C 6.080249 9.177615 10.174710 8.674898 9.634581 28 C 6.766688 9.455637 10.072800 9.149871 10.118664 29 C 6.301426 8.704076 8.889774 8.409584 9.369489 30 C 4.984752 7.548690 7.666217 7.024839 7.983354 31 C 8.200715 10.722294 11.340053 10.581033 11.550203 32 H 7.354834 6.835012 5.306953 4.623997 3.686048 33 H 7.408494 7.280959 2.642591 4.951460 4.633567 34 H 2.936995 2.589582 4.465021 2.443225 2.779183 35 H 6.136111 2.692288 4.500850 6.010126 6.339610 36 H 3.746818 5.601276 3.116890 3.330628 4.068870 37 H 2.446052 6.533560 8.118545 5.261446 6.111880 38 H 4.425859 8.117151 9.443320 7.187486 8.107171 39 H 6.780264 9.957360 11.188819 9.467445 10.414281 40 H 7.129251 9.171212 9.043702 9.033766 9.976890 41 H 4.917608 7.102859 6.743046 6.579460 7.510878 42 H 5.280170 6.503237 2.252752 3.356008 3.545014 43 H 4.721294 6.969849 3.798685 2.592769 2.713647 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191557 6.625312 6.143146 0.000000 10 N 15.696498 14.238035 13.665319 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431799 12 C 1.320307 2.198975 1.342515 7.193071 14.599736 13 C 3.609721 2.430431 1.454067 4.890226 12.328705 14 C 4.486777 2.878880 2.439497 3.775194 11.375811 15 C 4.932724 3.739826 3.278186 3.614382 11.002033 16 C 5.573209 4.243718 4.211431 4.033137 11.154390 17 C 6.168696 5.200773 5.147013 4.821836 11.390783 18 C 6.430735 5.864748 5.509537 5.078085 11.243666 19 C 5.634054 5.317234 4.700941 5.040552 11.475514 20 C 4.720117 4.224951 3.485167 4.550514 11.526658 21 C 5.786140 4.343545 3.762439 2.408758 9.953243 22 C 7.089323 5.400159 5.043943 1.299906 8.874803 23 C 9.189632 7.251917 7.174479 2.307116 7.768518 24 C 9.305711 7.567683 7.248334 1.377382 6.864560 25 C 10.635753 8.980243 8.574617 2.458834 5.389678 26 C 11.809481 10.034750 9.735135 3.739944 4.831830 27 C 13.046381 11.337746 10.970662 4.878392 3.509033 28 C 13.225871 11.690126 11.177759 5.072475 2.596079 29 C 12.198203 10.808184 10.191500 4.224912 3.510808 30 C 10.868739 9.434229 8.851294 2.839340 4.834513 31 C 14.589287 13.099451 12.550524 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585212 16.197260 33 H 2.150605 3.226506 2.129980 7.328411 14.507513 34 H 5.889071 4.236612 4.478615 4.134645 11.247756 35 H 7.478870 6.949316 6.586814 5.461124 10.934940 36 H 6.036508 4.890829 4.041387 2.560455 9.708410 37 H 10.047038 8.027627 8.066674 3.349925 7.732134 38 H 11.843423 9.940638 9.778014 4.093642 5.635823 39 H 13.956285 12.175497 11.873809 5.844467 3.485907 40 H 12.524033 11.290475 10.572951 4.860205 3.488904 41 H 10.093028 8.809675 8.125805 2.463766 5.654390 42 H 3.931489 3.305207 2.068721 4.940669 12.118878 43 H 4.149092 2.781710 2.084866 5.093280 12.399497 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617346 1.516418 0.000000 15 C 4.671289 4.121608 2.677687 1.553806 0.000000 16 C 5.078918 5.054107 3.893848 2.587367 1.485177 17 C 5.808360 5.750543 4.987137 3.821165 2.457697 18 C 6.371736 5.878870 5.296744 4.361469 2.818460 19 C 5.794091 4.924881 4.472263 3.852107 2.412326 20 C 4.845215 3.857231 3.147829 2.661542 1.475362 21 C 5.491020 4.794364 2.596849 1.472674 1.574181 22 C 6.620949 6.175796 3.877814 2.617460 2.674384 23 C 8.505670 8.401150 6.079050 4.784818 4.870531 24 C 8.805693 8.377615 6.027105 4.829428 4.734180 25 C 10.207648 9.648535 7.301627 6.183460 5.979941 26 C 11.287377 10.867190 8.477656 7.327538 7.201741 27 C 12.582124 12.060239 9.680659 8.578646 8.381649 28 C 12.898044 12.167762 9.858985 8.844916 8.526650 29 C 11.974363 11.100961 8.875767 7.931914 7.532306 30 C 10.607894 9.796096 7.549416 6.561436 6.196434 31 C 14.299089 13.507587 11.220250 10.243109 9.890440 32 H 1.080202 3.134259 4.461994 4.885001 5.445673 33 H 3.149835 1.080281 2.876448 4.058186 4.417589 34 H 5.159948 5.480438 4.171696 2.768436 2.226750 35 H 7.443084 6.928824 6.316725 5.341897 3.790606 36 H 5.964056 4.894536 2.761019 2.186141 2.209845 37 H 9.275507 9.323651 7.023604 5.725048 5.841749 38 H 11.207803 10.977153 8.574237 7.378777 7.371860 39 H 13.433108 12.999470 10.595720 9.473739 9.323070 40 H 12.410245 11.385735 9.264111 8.416710 7.935227 41 H 9.934278 8.985826 6.838237 5.935290 5.485145 42 H 4.143919 2.666088 1.087416 2.175393 2.895817 43 H 3.893048 3.176953 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745521 2.359607 1.341824 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636849 3.726711 4.044286 3.615652 2.649893 22 C 3.096315 4.133896 4.643013 4.572933 3.880845 23 C 4.720907 5.567089 6.299801 6.603904 6.139706 24 C 4.842327 5.577545 5.999998 6.180769 5.786184 25 C 6.106183 6.669270 6.902897 7.108080 6.858672 26 C 7.185429 7.738206 8.085924 8.398516 8.166559 27 C 8.395180 8.845888 9.060585 9.374178 9.232099 28 C 8.671343 9.023234 9.011973 9.237262 9.179289 29 C 7.811046 8.135650 7.976663 8.089802 8.045885 30 C 6.495206 6.917425 6.853997 6.941770 6.802578 31 C 10.039986 10.321352 10.227108 10.456822 10.465242 32 H 5.615902 6.274317 6.965807 6.538004 5.694148 33 H 5.520062 6.125491 6.004337 4.883139 3.866467 34 H 1.082884 2.109482 3.402504 3.827954 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380940 4.358140 3.684002 2.728037 37 H 5.538268 6.326245 7.149086 7.560658 7.142144 38 H 7.237606 7.865359 8.396951 8.771693 8.476560 39 H 9.261908 9.714729 10.001642 10.371898 10.229796 40 H 8.306365 8.542913 8.202860 8.235150 8.266140 41 H 5.936982 6.333077 6.118785 6.072923 5.935536 42 H 4.305256 5.242188 5.253397 4.230485 2.932723 43 H 4.676236 5.872495 6.281184 5.509593 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096938 4.721639 3.025052 2.507420 1.400788 27 C 7.281524 5.973489 4.408037 3.778605 2.421870 28 C 7.448667 6.305939 5.209629 4.268497 2.793600 29 C 6.486125 5.516510 4.953224 3.763932 2.421399 30 C 5.124796 4.130414 3.771739 2.484810 1.400264 31 C 8.829764 7.726979 6.623923 5.706902 4.232017 32 H 6.321305 7.339928 9.052542 9.476332 10.909269 33 H 4.999055 6.449845 8.782954 8.594981 9.769444 34 H 2.969139 3.077018 4.280070 4.703077 6.054296 35 H 4.841395 5.243129 6.652501 6.263850 6.981061 36 H 1.085548 2.129266 4.483625 3.906539 4.937327 37 H 4.931063 3.482312 1.080016 2.211309 2.944224 38 H 6.291851 4.839874 2.725617 2.734130 2.161298 39 H 8.227169 6.869158 5.071900 4.655412 3.406644 40 H 6.949100 6.155188 5.896394 4.634514 3.406246 41 H 4.466439 3.729718 4.035391 2.673208 2.145416 42 H 2.752653 4.145293 6.481076 6.199357 7.341290 43 H 3.076891 4.101363 6.080545 6.111891 7.380167 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926645 13.249838 13.639910 12.770322 11.392988 33 H 11.046698 12.169650 12.156913 11.016207 9.767011 34 H 6.987745 8.268409 8.716415 7.998908 6.666709 35 H 8.113824 8.972475 8.842478 7.824548 6.827682 36 H 6.255972 7.319331 7.302884 6.216863 4.927143 37 H 2.915003 4.248629 5.283829 5.309257 4.310814 38 H 1.084743 2.134020 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599500 9.712794 9.737409 8.652854 7.386910 43 H 8.469139 9.681032 9.932954 9.029733 7.719428 31 32 33 34 35 31 C 0.000000 32 H 15.055167 0.000000 33 H 13.448019 4.165316 0.000000 34 H 10.114864 5.563434 6.090510 0.000000 35 H 9.972473 8.010242 6.995538 4.185516 0.000000 36 H 8.621949 6.890955 4.865848 3.979690 5.081201 37 H 6.626601 9.742622 9.760783 4.969237 7.443511 38 H 4.587934 11.772315 11.255411 6.879455 8.490089 39 H 2.672046 14.060922 13.147995 9.054572 9.897481 40 H 2.673183 13.251735 11.202797 8.614182 7.985204 41 H 4.603185 10.767604 8.885515 6.259274 6.130327 42 H 11.044849 5.193442 2.568809 4.792211 6.214301 43 H 11.292357 4.797410 3.536031 4.764027 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605454 2.255826 0.000000 39 H 8.318925 4.703378 2.462612 0.000000 40 H 6.540193 6.331043 4.957273 4.297940 0.000000 41 H 4.123370 4.781260 4.293427 4.957438 2.486198 42 H 2.492686 7.489865 8.827392 10.679844 8.921198 43 H 3.226473 6.963454 8.497890 10.548377 9.471147 41 42 43 41 H 0.000000 42 H 6.571024 0.000000 43 H 7.095803 1.782416 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): 0.3255872 0.0636694 0.0617263 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 2864.6319881262 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000029 0.000022 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2643. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2102 373. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2928 1772. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 3 cycles NFock= 3 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 0.000001658 -0.000000407 0.000000003 2 9 -0.000000564 -0.000002202 0.000000422 3 9 -0.000001708 0.000001351 -0.000000169 4 8 0.000001162 0.000000759 -0.000000160 5 1 0.000001208 0.000000912 -0.000000238 6 7 -0.000000589 0.000002448 -0.000000345 7 7 0.000000570 0.000001743 -0.000000336 8 7 -0.000000082 0.000002135 -0.000000340 9 7 0.000000249 -0.000000091 -0.000000089 10 7 -0.000000259 -0.000002109 0.000000348 11 6 0.000000326 0.000002018 -0.000000379 12 6 -0.000000728 0.000002526 -0.000000455 13 6 -0.000000020 0.000002056 -0.000000293 14 6 0.000000222 0.000000917 -0.000000136 15 6 -0.000000475 0.000000211 0.000000145 16 6 -0.000000297 -0.000000716 0.000000077 17 6 -0.000000925 -0.000001245 0.000000230 18 6 -0.000001901 -0.000001146 0.000000325 19 6 -0.000002417 -0.000000320 0.000000183 20 6 -0.000001507 0.000000477 0.000000019 21 6 -0.000000060 0.000000670 -0.000000167 22 6 0.000000497 0.000000067 -0.000000008 23 6 0.000001630 -0.000001048 0.000000029 24 6 0.000000912 -0.000000713 0.000000012 25 6 0.000000621 -0.000001011 0.000000150 26 6 0.000001228 -0.000001546 0.000000312 27 6 0.000001097 -0.000001593 0.000000266 28 6 0.000000151 -0.000001517 0.000000349 29 6 -0.000000583 -0.000001202 0.000000363 30 6 -0.000000250 -0.000000668 0.000000211 31 6 -0.000000005 -0.000001979 0.000000054 32 1 0.000000668 0.000001769 -0.000000315 33 1 -0.000001394 0.000002859 -0.000000391 34 1 0.000000527 -0.000000877 0.000000120 35 1 -0.000002230 -0.000001840 0.000000396 36 1 -0.000000609 0.000001047 -0.000000153 37 1 0.000002277 -0.000001354 0.000000108 38 1 0.000002027 -0.000001617 0.000000127 39 1 0.000001613 -0.000002113 0.000000209 40 1 -0.000001203 -0.000001006 0.000000200 41 1 -0.000000776 -0.000000472 0.000000107 42 1 -0.000000668 0.000002319 -0.000000352 43 1 0.000000608 0.000002505 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002859 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 0.000000305 RMS 0.000000046 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 43 DE= -7.41D-11 DEPred=-2.23D-11 R= 3.33D+00 Trust test= 3.33D+00 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 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= 0 1 0 Eigenvalues --- 0.00205 0.00231 0.00428 0.01028 0.01131 Eigenvalues --- 0.01354 0.01519 0.01548 0.01758 0.01791 Eigenvalues --- 0.01800 0.01896 0.01898 0.02043 0.02078 Eigenvalues --- 0.02098 0.02145 0.02151 0.02182 0.02186 Eigenvalues --- 0.02205 0.02217 0.02219 0.02358 0.02389 Eigenvalues --- 0.02493 0.02514 0.02554 0.02580 0.02639 Eigenvalues --- 0.03067 0.03320 0.04592 0.05317 0.05708 Eigenvalues --- 0.05866 0.06054 0.06338 0.07067 0.07620 Eigenvalues --- 0.08265 0.08998 0.09192 0.11056 0.12877 Eigenvalues --- 0.12999 0.14381 0.15730 0.15907 0.15951 Eigenvalues --- 0.15993 0.16002 0.16007 0.16030 0.16111 Eigenvalues --- 0.16527 0.17273 0.17776 0.20326 0.20966 Eigenvalues --- 0.21983 0.22275 0.22660 0.22925 0.23507 Eigenvalues --- 0.23770 0.23999 0.24341 0.24629 0.24813 Eigenvalues --- 0.25012 0.25338 0.25962 0.26174 0.27961 Eigenvalues --- 0.29345 0.29889 0.30867 0.31353 0.32947 Eigenvalues --- 0.33237 0.33565 0.34311 0.34431 0.34812 Eigenvalues --- 0.34985 0.35125 0.35229 0.35295 0.35390 Eigenvalues --- 0.35422 0.35453 0.35577 0.35679 0.35893 Eigenvalues --- 0.35947 0.36143 0.37376 0.40048 0.42021 Eigenvalues --- 0.42481 0.43619 0.45755 0.45976 0.46215 Eigenvalues --- 0.46701 0.47739 0.48508 0.48931 0.49317 Eigenvalues --- 0.50665 0.51044 0.51934 0.52402 0.53773 Eigenvalues --- 0.54869 0.55941 0.56812 0.58642 0.62059 Eigenvalues --- 0.64686 0.67225 1.29666 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.81913196D-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= 2.05242059D-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 3.29601 0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 -0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 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0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 -0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 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0.00000 0.00000 -0.00599 D96 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.146039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582909 5.331197 7.264150 2 9 0 -1.126007 7.964899 3.820243 3 9 0 3.877077 9.621371 3.832042 4 8 0 3.100076 5.639931 4.899423 5 1 0 3.275087 5.388971 3.970581 6 7 0 5.296556 7.400564 0.961287 7 7 0 4.416021 5.999751 2.488753 8 7 0 4.967718 7.072065 3.097026 9 7 0 2.037253 7.549116 8.475043 10 7 0 -0.334701 9.377323 15.478912 11 6 0 4.635388 6.244803 1.209156 12 6 0 5.483607 7.895718 2.170851 13 6 0 4.926134 7.189528 4.545745 14 6 0 3.519087 6.945287 5.055737 15 6 0 2.407027 8.020739 4.910695 16 6 0 1.047493 7.532776 4.565279 17 6 0 0.103306 8.392296 4.139274 18 6 0 0.339740 9.824172 4.264413 19 6 0 1.628843 10.191334 4.201992 20 6 0 2.656114 9.361242 4.347045 21 6 0 3.043505 7.598259 6.287085 22 6 0 2.260660 6.935967 7.350812 23 6 0 0.956808 5.544703 8.846196 24 6 0 1.298782 6.773330 9.341067 25 6 0 0.947368 7.316160 10.666788 26 6 0 0.338562 6.517225 11.643142 27 6 0 0.005123 7.043010 12.881064 28 6 0 0.283819 8.385924 13.160683 29 6 0 0.897053 9.192514 12.196473 30 6 0 1.225113 8.656914 10.960007 31 6 0 -0.058803 8.935577 14.445025 32 1 0 4.306288 5.565853 0.436138 33 1 0 5.967374 8.828064 2.423254 34 1 0 0.817145 6.480064 4.671923 35 1 0 -0.478109 10.459447 4.598622 36 1 0 3.666283 8.391697 6.688356 37 1 0 0.375640 4.764103 9.314533 38 1 0 0.129707 5.471904 11.442264 39 1 0 -0.465080 6.421879 13.635032 40 1 0 1.111183 10.231504 12.420768 41 1 0 1.700120 9.271251 10.204409 42 1 0 5.297145 8.175412 4.815662 43 1 0 5.570585 6.422162 4.984047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112251 0.000000 3 F 5.953836 5.270189 0.000000 4 O 2.826490 4.942660 4.194627 0.000000 5 H 3.703296 5.101729 4.277241 0.977936 0.000000 6 N 7.602600 7.052760 3.897197 4.840792 4.145924 7 N 5.592665 6.028992 3.900130 2.769930 1.967383 8 N 5.643799 6.201103 2.868572 2.964410 2.541830 9 N 2.567460 5.643248 5.407092 4.190422 5.146711 10 N 9.355783 11.770542 12.387421 11.734196 12.703511 11 C 6.842167 6.555165 4.342324 4.042415 3.195048 12 C 6.908973 6.812656 2.884159 4.267892 3.794782 13 C 4.692576 6.144588 2.742946 2.420914 2.509735 14 C 3.351292 4.913549 2.964289 1.379840 1.912908 15 C 3.667636 3.697909 2.426224 2.479655 2.926354 16 C 3.523851 2.337929 3.592549 2.812048 3.148292 17 C 4.617836 1.340022 3.980749 4.139320 4.371340 18 C 5.543529 2.408859 3.569429 5.052778 5.326688 19 C 5.744550 3.562576 2.348675 4.833860 5.081964 20 C 5.089453 4.065924 1.350424 3.788190 4.037796 21 C 2.868373 4.858453 3.288626 2.400802 3.209482 22 C 1.744174 4.999313 4.712318 2.897177 3.853339 23 C 1.714776 5.954466 7.091468 4.492180 5.400953 24 C 2.544417 6.146457 6.716271 4.925185 5.887644 25 C 3.990230 7.182961 7.785303 6.380156 7.346532 26 C 4.704320 8.089404 9.119764 7.339846 8.292426 27 C 6.080250 9.177571 10.174713 8.674904 9.634585 28 C 6.766689 9.455617 10.072803 9.149873 10.118665 29 C 6.301427 8.704082 8.889779 8.409583 9.369487 30 C 4.984754 7.548700 7.666223 7.024838 7.983353 31 C 8.200715 10.722272 11.340056 10.581035 11.550204 32 H 7.354836 6.835014 5.306940 4.623997 3.686048 33 H 7.408501 7.280982 2.642605 4.951464 4.633572 34 H 2.936994 2.589582 4.465019 2.443226 2.779180 35 H 6.136105 2.692289 4.500851 6.010127 6.339609 36 H 3.746818 5.601275 3.116900 3.330628 4.068869 37 H 2.446051 6.533549 8.118548 5.261447 6.111881 38 H 4.425860 8.117084 9.443322 7.187496 8.107179 39 H 6.780264 9.957300 11.188820 9.467452 10.414287 40 H 7.129252 9.171235 9.043707 9.033762 9.976887 41 H 4.917610 7.102896 6.743055 6.579455 7.510874 42 H 5.280171 6.503235 2.252754 3.356008 3.545015 43 H 4.721296 6.969851 3.798687 2.592771 2.713652 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191560 6.625310 6.143147 0.000000 10 N 15.696498 14.238033 13.665319 7.617262 0.000000 11 C 1.354387 1.321188 2.087788 7.825896 15.431798 12 C 1.320307 2.198975 1.342515 7.193075 14.599738 13 C 3.609721 2.430432 1.454067 4.890227 12.328705 14 C 4.486780 2.878878 2.439498 3.775195 11.375810 15 C 4.932730 3.739820 3.278188 3.614379 11.002027 16 C 5.573219 4.243714 4.211434 4.033131 11.154380 17 C 6.168710 5.200769 5.147018 4.821825 11.390765 18 C 6.430750 5.864744 5.509542 5.078073 11.243643 19 C 5.634065 5.317228 4.700943 5.040543 11.475497 20 C 4.720123 4.224944 3.485168 4.550511 11.526651 21 C 5.786143 4.343542 3.762439 2.408758 9.953242 22 C 7.089326 5.400158 5.043945 1.299906 8.874803 23 C 9.189636 7.251917 7.174481 2.307116 7.768519 24 C 9.305715 7.567682 7.248336 1.377382 6.864560 25 C 10.635756 8.980242 8.574619 2.458834 5.389678 26 C 11.809488 10.034754 9.735143 3.739947 4.831830 27 C 13.046386 11.337749 10.970669 4.878393 3.509033 28 C 13.225873 11.690124 11.177759 5.072475 2.596079 29 C 12.198202 10.808178 10.191494 4.224909 3.510808 30 C 10.868738 9.434223 8.851288 2.839337 4.834512 31 C 14.589288 13.099449 12.550524 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585211 16.197257 33 H 2.150605 3.226506 2.129980 7.328418 14.507516 34 H 5.889080 4.236607 4.478618 4.134641 11.247750 35 H 7.478885 6.949312 6.586818 5.461109 10.934910 36 H 6.036510 4.890826 4.041387 2.560455 9.708409 37 H 10.047043 8.027627 8.066676 3.349926 7.732137 38 H 11.843434 9.940648 9.778029 4.093647 5.635822 39 H 13.956292 12.175503 11.873820 5.844470 3.485906 40 H 12.524028 11.290466 10.572940 4.860201 3.488904 41 H 10.093024 8.809664 8.125792 2.463760 5.654390 42 H 3.931488 3.305206 2.068721 4.940669 12.118877 43 H 4.149091 2.781716 2.084867 5.093281 12.399499 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539607 0.000000 14 C 4.066078 3.617351 1.516418 0.000000 15 C 4.671288 4.121617 2.677686 1.553806 0.000000 16 C 5.078920 5.054119 3.893848 2.587368 1.485177 17 C 5.808364 5.750559 4.987138 3.821165 2.457697 18 C 6.371740 5.878886 5.296745 4.361470 2.818461 19 C 5.794091 4.924895 4.472262 3.852106 2.412325 20 C 4.845211 3.857241 3.147828 2.661543 1.475363 21 C 5.491020 4.794368 2.596848 1.472674 1.574180 22 C 6.620950 6.175800 3.877815 2.617460 2.674383 23 C 8.505672 8.401155 6.079052 4.784818 4.870529 24 C 8.805694 8.377620 6.027107 4.829428 4.734177 25 C 10.207649 9.648539 7.301629 6.183460 5.979937 26 C 11.287381 10.867200 8.477668 7.327543 7.201732 27 C 12.582127 12.060248 9.680670 8.578650 8.381640 28 C 12.898044 12.167765 9.858986 8.844916 8.526645 29 C 11.974360 11.100958 8.875759 7.931911 7.532307 30 C 10.607891 9.796094 7.549407 6.561432 6.196436 31 C 14.299088 13.507589 11.220250 10.243109 9.890434 32 H 1.080202 3.134259 4.461995 4.884999 5.445670 33 H 3.149835 1.080281 2.876447 4.058192 4.417602 34 H 5.159950 5.480448 4.171696 2.768436 2.226750 35 H 7.443088 6.928841 6.316725 5.341896 3.790606 36 H 5.964055 4.894539 2.761017 2.186141 2.209845 37 H 9.275509 9.323655 7.023605 5.725048 5.841747 38 H 11.207811 10.977168 8.574259 7.378786 7.371848 39 H 13.433113 12.999482 10.595736 9.473745 9.323058 40 H 12.410239 11.385727 9.264095 8.416704 7.935231 41 H 9.934272 8.985818 6.838217 5.935282 5.485153 42 H 4.143918 2.666088 1.087416 2.175393 2.895814 43 H 3.893051 3.176949 1.093744 2.118358 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745519 2.359605 1.341824 0.000000 20 C 2.445112 2.738404 2.363624 1.328674 0.000000 21 C 2.636848 3.726709 4.044284 3.615649 2.649894 22 C 3.096312 4.133890 4.643007 4.572928 3.880845 23 C 4.720901 5.567079 6.299790 6.603895 6.139704 24 C 4.842320 5.577532 5.999984 6.180759 5.786181 25 C 6.106175 6.669255 6.902879 7.108067 6.858668 26 C 7.185407 7.738170 8.085885 8.398488 8.166548 27 C 8.395159 8.845853 9.060547 9.374151 9.232087 28 C 8.671334 9.023217 9.011953 9.237247 9.179283 29 C 7.811050 8.135653 7.976664 8.089801 8.045886 30 C 6.495213 6.917433 6.854003 6.941773 6.802581 31 C 10.039976 10.321334 10.227086 10.456806 10.465235 32 H 5.615900 6.274317 6.965807 6.538000 5.694142 33 H 5.520079 6.125514 6.004362 4.883162 3.866484 34 H 1.082884 2.109482 3.402505 3.827952 3.433445 35 H 3.300602 2.195941 1.088185 2.160659 3.330570 36 H 3.478974 4.380940 4.358138 3.684000 2.728039 37 H 5.538263 6.326236 7.149077 7.560650 7.142142 38 H 7.237573 7.865307 8.396898 8.771657 8.476545 39 H 9.261879 9.714682 10.001591 10.371863 10.229781 40 H 8.306377 8.542930 8.202875 8.235160 8.266146 41 H 5.937003 6.333107 6.118815 6.072943 5.935548 42 H 4.305254 5.242186 5.253394 4.230481 2.932720 43 H 4.676237 5.872497 6.281185 5.509591 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540218 1.475023 0.000000 26 C 6.096941 4.721642 3.025051 2.507421 1.400789 27 C 7.281526 5.973491 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209630 4.268498 2.793600 29 C 6.486122 5.516508 4.953227 3.763932 2.421399 30 C 5.124793 4.130412 3.771742 2.484810 1.400264 31 C 8.829763 7.726979 6.623925 5.706902 4.232016 32 H 6.321304 7.339927 9.052543 9.476331 10.909268 33 H 4.999062 6.449852 8.782961 8.594988 9.769451 34 H 2.969139 3.077017 4.280065 4.703072 6.054290 35 H 4.841391 5.243120 6.652486 6.263831 6.981037 36 H 1.085548 2.129266 4.483626 3.906539 4.937327 37 H 4.931063 3.482312 1.080016 2.211309 2.944225 38 H 6.291857 4.839878 2.725613 2.734131 2.161298 39 H 8.227172 6.869161 5.071899 4.655412 3.406644 40 H 6.949094 6.155186 5.896397 4.634514 3.406246 41 H 4.466432 3.729715 4.035395 2.673208 2.145416 42 H 2.752651 4.145293 6.481077 6.199358 7.341291 43 H 3.076889 4.101363 6.080548 6.111894 7.380171 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722482 2.455987 1.438417 2.456758 3.724438 32 H 11.926646 13.249838 13.639908 12.770319 11.392986 33 H 11.046711 12.169661 12.156918 11.016206 9.767010 34 H 6.987726 8.268391 8.716409 7.998915 6.666717 35 H 8.113774 8.972425 8.842450 7.824547 6.827687 36 H 6.255979 7.319336 7.302883 6.216856 4.927135 37 H 2.915000 4.248628 5.283832 5.309263 4.310819 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149288 1.083499 42 H 8.599512 9.712803 9.737408 8.652843 7.386899 43 H 8.469159 9.681049 9.932957 9.029721 7.719414 31 32 33 34 35 31 C 0.000000 32 H 15.055164 0.000000 33 H 13.448023 4.165316 0.000000 34 H 10.114858 5.563432 6.090524 0.000000 35 H 9.972444 8.010243 6.995562 4.185517 0.000000 36 H 8.621947 6.890953 4.865854 3.979690 5.081197 37 H 6.626604 9.742623 9.760789 4.969234 7.443497 38 H 4.587933 11.772318 11.255430 6.879425 8.490021 39 H 2.672046 14.060923 13.148009 9.054547 9.897416 40 H 2.673183 13.251730 11.202791 8.614196 7.985222 41 H 4.603184 10.767600 8.885508 6.259295 6.130362 42 H 11.044847 5.193441 2.568808 4.792209 6.214297 43 H 11.292359 4.797415 3.536023 4.764029 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605467 2.255816 0.000000 39 H 8.318933 4.703376 2.462611 0.000000 40 H 6.540181 6.331050 4.957273 4.297940 0.000000 41 H 4.123353 4.781267 4.293427 4.957438 2.486198 42 H 2.492684 7.489866 8.827413 10.679860 8.921179 43 H 3.226469 6.963457 8.497924 10.548403 9.471123 41 42 43 41 H 0.000000 42 H 6.571001 0.000000 43 H 7.095773 1.782416 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): 0.3255874 0.0636694 0.0617264 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 2864.6321678670 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000039 -0.000030 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1955. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2637 2496. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1955. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 3293 2688. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001631 -0.000000409 -0.000000070 2 9 -0.000000705 -0.000002229 0.000000365 3 9 -0.000001928 0.000001307 -0.000000041 4 8 0.000001129 0.000000729 -0.000000226 5 1 0.000001210 0.000000894 -0.000000177 6 7 -0.000000507 0.000002467 -0.000000403 7 7 0.000000653 0.000001787 -0.000000346 8 7 -0.000000072 0.000002173 -0.000000310 9 7 0.000000202 -0.000000232 0.000000145 10 7 -0.000000277 -0.000002086 0.000000402 11 6 0.000000202 0.000001894 -0.000000265 12 6 -0.000000852 0.000002533 -0.000000301 13 6 0.000000034 0.000002053 -0.000000400 14 6 0.000000269 0.000001094 -0.000000249 15 6 -0.000000572 0.000000335 -0.000000160 16 6 -0.000000177 -0.000000677 0.000000190 17 6 -0.000000894 -0.000001513 0.000000337 18 6 -0.000001837 -0.000001247 0.000000248 19 6 -0.000001775 -0.000000226 0.000000129 20 6 -0.000001692 0.000000440 -0.000000034 21 6 -0.000000093 0.000000615 -0.000000050 22 6 0.000000531 0.000000024 -0.000000091 23 6 0.000001738 -0.000000788 0.000000079 24 6 0.000000764 -0.000000714 0.000000150 25 6 0.000000657 -0.000001016 0.000000122 26 6 0.000001398 -0.000001406 0.000000018 27 6 0.000001128 -0.000001811 0.000000257 28 6 0.000000162 -0.000001635 0.000000203 29 6 -0.000000519 -0.000001040 0.000000117 30 6 -0.000000321 -0.000000979 0.000000095 31 6 -0.000000094 -0.000001821 0.000000429 32 1 0.000000686 0.000001771 -0.000000359 33 1 -0.000001419 0.000002889 -0.000000397 34 1 0.000000515 -0.000000851 0.000000095 35 1 -0.000002416 -0.000001697 0.000000471 36 1 -0.000000590 0.000001127 -0.000000131 37 1 0.000002294 -0.000001361 0.000000111 38 1 0.000002068 -0.000001634 0.000000185 39 1 0.000001639 -0.000002146 0.000000301 40 1 -0.000001259 -0.000000922 0.000000230 41 1 -0.000000852 -0.000000438 0.000000111 42 1 -0.000000664 0.000002279 -0.000000332 43 1 0.000000608 0.000002464 -0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002889 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 0.000000252 RMS 0.000000067 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 44 DE= 5.64D-11 DEPred=-1.15D-11 R=-4.92D+00 Trust test=-4.92D+00 RLast= 9.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00138 0.00244 0.00450 0.01057 0.01129 Eigenvalues --- 0.01367 0.01530 0.01545 0.01763 0.01792 Eigenvalues --- 0.01799 0.01898 0.01901 0.02043 0.02079 Eigenvalues --- 0.02098 0.02145 0.02151 0.02182 0.02187 Eigenvalues --- 0.02205 0.02217 0.02222 0.02358 0.02398 Eigenvalues --- 0.02491 0.02514 0.02555 0.02581 0.02640 Eigenvalues --- 0.03078 0.03325 0.04579 0.05328 0.05715 Eigenvalues --- 0.05868 0.06096 0.06376 0.07076 0.07639 Eigenvalues --- 0.08273 0.09003 0.09199 0.11155 0.12882 Eigenvalues --- 0.13073 0.14523 0.15735 0.15906 0.15952 Eigenvalues --- 0.15994 0.16002 0.16007 0.16036 0.16111 Eigenvalues --- 0.16542 0.17310 0.17785 0.20328 0.21011 Eigenvalues --- 0.21988 0.22277 0.22696 0.22924 0.23508 Eigenvalues --- 0.23773 0.24006 0.24342 0.24622 0.24846 Eigenvalues --- 0.25012 0.25337 0.25981 0.26189 0.28001 Eigenvalues --- 0.29354 0.29884 0.30931 0.31396 0.32929 Eigenvalues --- 0.33227 0.33547 0.34315 0.34435 0.34820 Eigenvalues --- 0.34994 0.35125 0.35228 0.35297 0.35391 Eigenvalues --- 0.35423 0.35455 0.35578 0.35680 0.35894 Eigenvalues --- 0.35949 0.36151 0.37374 0.40154 0.42047 Eigenvalues --- 0.42481 0.43658 0.45757 0.46036 0.46267 Eigenvalues --- 0.46729 0.47747 0.48523 0.48945 0.49410 Eigenvalues --- 0.50772 0.51050 0.51938 0.52399 0.53859 Eigenvalues --- 0.54888 0.55957 0.56817 0.58691 0.62103 Eigenvalues --- 0.64714 0.67208 1.29670 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-8.97020904D-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: 0.33898 0.66102 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001691 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 -0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 -0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 -0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 -0.00000 0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 -0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 0.00000 0.00000 -0.00000 0.00000 2.45647 R14 2.60288 -0.00000 -0.00000 0.00000 -0.00000 2.60288 R15 2.18766 0.00000 -0.00000 0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 -0.00000 -0.00000 0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 0.00000 -0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 -0.00000 0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 -0.00000 0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 -0.00000 0.00000 2.97477 R26 2.54359 -0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 -0.00000 -0.00000 0.00000 0.00000 2.04635 R28 2.75267 0.00000 -0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 -0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 -0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 0.00000 -0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 -0.00000 0.00000 2.05139 R34 2.58511 -0.00000 -0.00000 0.00000 -0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 -0.00000 -0.00000 0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 -0.00000 0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 -0.00000 0.00000 -0.00000 2.64612 R39 2.61854 0.00000 0.00000 -0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 -0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 -0.00000 0.00000 2.71821 R45 2.62076 0.00000 0.00000 -0.00000 0.00000 2.62076 R46 2.04899 0.00000 0.00000 -0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 -0.00000 -0.00000 0.00000 -0.00000 1.55228 A2 1.87132 0.00000 0.00000 -0.00000 0.00000 1.87132 A3 1.79418 -0.00000 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3.08463 D55 -2.44611 -0.00000 -0.00000 -0.00000 -0.00000 -2.44611 D56 0.53763 0.00000 -0.00000 0.00000 -0.00000 0.53763 D57 1.27400 -0.00000 -0.00001 -0.00000 -0.00001 1.27399 D58 -2.02545 0.00000 -0.00000 -0.00000 -0.00000 -2.02545 D59 -0.19238 0.00000 -0.00000 -0.00000 -0.00000 -0.19238 D60 -2.54930 0.00000 -0.00000 -0.00000 -0.00000 -2.54930 D61 2.32753 0.00000 0.00000 -0.00000 0.00000 2.32753 D62 -0.02939 0.00000 0.00000 0.00000 0.00000 -0.02939 D63 3.13785 -0.00000 -0.00000 -0.00000 -0.00000 3.13785 D64 -0.20508 0.00000 -0.00000 -0.00000 -0.00000 -0.20508 D65 -0.01840 0.00000 0.00000 0.00000 0.00000 -0.01840 D66 2.92186 0.00000 -0.00000 0.00000 -0.00000 2.92186 D67 -2.82269 0.00000 -0.00000 0.00000 -0.00000 -2.82269 D68 0.53623 0.00000 -0.00000 0.00000 -0.00000 0.53623 D69 0.51590 -0.00000 -0.00000 0.00000 -0.00000 0.51590 D70 -2.40836 -0.00000 -0.00000 0.00000 -0.00000 -2.40836 D71 -0.28212 -0.00000 -0.00000 -0.00000 -0.00000 -0.28212 D72 2.62557 -0.00000 0.00000 -0.00000 0.00000 2.62557 D73 2.72193 0.00000 0.00000 0.00000 0.00000 2.72193 D74 -0.25477 0.00000 0.00000 -0.00000 0.00000 -0.25477 D75 -0.14304 0.00000 -0.00000 0.00000 -0.00000 -0.14304 D76 2.98585 -0.00000 -0.00000 -0.00000 -0.00000 2.98585 D77 1.17346 0.00000 -0.00000 0.00000 -0.00000 1.17346 D78 -1.98083 -0.00000 -0.00000 -0.00000 -0.00000 -1.98084 D79 -2.75551 0.00000 -0.00000 0.00000 -0.00000 -2.75551 D80 0.37339 0.00000 -0.00000 -0.00000 -0.00000 0.37338 D81 0.01167 -0.00000 0.00000 -0.00000 0.00000 0.01167 D82 -3.13820 -0.00000 -0.00000 -0.00000 -0.00000 -3.13821 D83 -3.12472 -0.00000 0.00000 -0.00000 0.00000 -3.12472 D84 0.00859 0.00000 0.00000 -0.00000 0.00000 0.00859 D85 -3.00743 0.00000 0.00003 0.00000 0.00003 -3.00740 D86 0.13487 0.00000 0.00003 0.00000 0.00003 0.13489 D87 0.14280 0.00000 0.00003 0.00000 0.00003 0.14282 D88 -2.99809 0.00000 0.00003 0.00000 0.00003 -2.99807 D89 -3.13341 -0.00000 0.00000 0.00000 0.00000 -3.13341 D90 0.01836 0.00000 0.00000 0.00000 0.00000 0.01836 D91 0.00748 -0.00000 0.00000 0.00000 0.00000 0.00748 D92 -3.12393 0.00000 0.00000 0.00000 0.00000 -3.12393 D93 3.13492 -0.00000 -0.00000 -0.00000 -0.00000 3.13492 D94 -0.00544 0.00000 -0.00000 -0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 -0.00000 -0.00000 -0.00000 -0.00599 D96 3.13684 0.00000 -0.00000 -0.00000 -0.00000 3.13684 D97 -0.00384 0.00000 -0.00000 0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 -0.00000 0.00000 -3.14051 D99 3.12770 -0.00000 -0.00000 -0.00000 -0.00000 3.12770 D100 -0.00897 -0.00000 -0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14007 -0.00000 0.00000 -0.00000 0.00000 -3.14007 D103 3.13534 -0.00000 -0.00000 0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 -0.00000 -0.00000 -0.00000 -0.00336 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 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=-2.602423D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582898 5.331201 7.264147 2 9 0 -1.126003 7.964914 3.820230 3 9 0 3.877088 9.621370 3.832052 4 8 0 3.100068 5.639932 4.899423 5 1 0 3.275082 5.388970 3.970581 6 7 0 5.296554 7.400559 0.961290 7 7 0 4.416022 5.999744 2.488755 8 7 0 4.967717 7.072059 3.097029 9 7 0 2.037251 7.549117 8.475043 10 7 0 -0.334697 9.377317 15.478916 11 6 0 4.635389 6.244797 1.209159 12 6 0 5.483604 7.895714 2.170854 13 6 0 4.926133 7.189521 4.545748 14 6 0 3.519085 6.945286 5.055738 15 6 0 2.407028 8.020742 4.910694 16 6 0 1.047494 7.532784 4.565274 17 6 0 0.103311 8.392307 4.139265 18 6 0 0.339750 9.824182 4.264404 19 6 0 1.628855 10.191341 4.201988 20 6 0 2.656121 9.361245 4.347046 21 6 0 3.043502 7.598259 6.287085 22 6 0 2.260654 6.935969 7.350811 23 6 0 0.956799 5.544707 8.846193 24 6 0 1.298778 6.773331 9.341066 25 6 0 0.947367 7.316159 10.666789 26 6 0 0.338589 6.517215 11.643153 27 6 0 0.005151 7.042999 12.881076 28 6 0 0.283821 8.385920 13.160686 29 6 0 0.897027 9.192519 12.196466 30 6 0 1.225086 8.656920 10.959999 31 6 0 -0.058800 8.935572 14.445029 32 1 0 4.306290 5.565847 0.436140 33 1 0 5.967369 8.828060 2.423257 34 1 0 0.817141 6.480073 4.671918 35 1 0 -0.478098 10.459460 4.598609 36 1 0 3.666282 8.391695 6.688357 37 1 0 0.375627 4.764109 9.314530 38 1 0 0.129758 5.471889 11.442283 39 1 0 -0.465029 6.421861 13.635053 40 1 0 1.111137 10.231515 12.420754 41 1 0 1.700072 9.271265 10.204393 42 1 0 5.297149 8.175403 4.815667 43 1 0 5.570580 6.422151 4.984049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112254 0.000000 3 F 5.953834 5.270190 0.000000 4 O 2.826489 4.942658 4.194626 0.000000 5 H 3.703295 5.101729 4.277243 0.977936 0.000000 6 N 7.602597 7.052749 3.897199 4.840790 4.145923 7 N 5.592665 6.028993 3.900137 2.769931 1.967384 8 N 5.643798 6.201099 2.868574 2.964409 2.541829 9 N 2.567461 5.643256 5.407089 4.190421 5.146711 10 N 9.355782 11.770557 12.387419 11.734195 12.703511 11 C 6.842166 6.555160 4.342331 4.042415 3.195047 12 C 6.908970 6.812645 2.884157 4.267890 3.794780 13 C 4.692575 6.144587 2.742945 2.420913 2.509734 14 C 3.351292 4.913548 2.964288 1.379840 1.912909 15 C 3.667637 3.697909 2.426223 2.479655 2.926355 16 C 3.523853 2.337929 3.592550 2.812047 3.148292 17 C 4.617838 1.340022 3.980751 4.139319 4.371340 18 C 5.543532 2.408859 3.569429 5.052776 5.326688 19 C 5.744552 3.562577 2.348675 4.833860 5.081966 20 C 5.089453 4.065924 1.350424 3.788189 4.037797 21 C 2.868373 4.858454 3.288622 2.400802 3.209482 22 C 1.744174 4.999317 4.712314 2.897176 3.853339 23 C 1.714776 5.954475 7.091466 4.492178 5.400952 24 C 2.544417 6.146467 6.716268 4.925184 5.887643 25 C 3.990230 7.182974 7.785300 6.380155 7.346531 26 C 4.704320 8.089436 9.119762 7.339842 8.292423 27 C 6.080249 9.177601 10.174711 8.674900 9.634582 28 C 6.766689 9.455631 10.072801 9.149872 10.118664 29 C 6.301426 8.704079 8.889776 8.409584 9.369488 30 C 4.984753 7.548694 7.666219 7.024839 7.983354 31 C 8.200715 10.722287 11.340053 10.581034 11.550203 32 H 7.354835 6.835012 5.306948 4.623997 3.686048 33 H 7.408496 7.280967 2.642597 4.951462 4.633569 34 H 2.936995 2.589582 4.465020 2.443226 2.779181 35 H 6.136109 2.692288 4.500850 6.010126 6.339609 36 H 3.746818 5.601275 3.116893 3.330628 4.068869 37 H 2.446052 6.533557 8.118546 5.261446 6.111880 38 H 4.425859 8.117130 9.443320 7.187489 8.107173 39 H 6.780264 9.957341 11.188819 9.467447 10.414283 40 H 7.129252 9.171220 9.043703 9.033764 9.976889 41 H 4.917609 7.102871 6.743049 6.579458 7.510877 42 H 5.280170 6.503236 2.252752 3.356008 3.545015 43 H 4.721295 6.969850 3.798686 2.592770 2.713649 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191558 6.625311 6.143147 0.000000 10 N 15.696498 14.238034 13.665319 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431799 12 C 1.320307 2.198975 1.342515 7.193072 14.599737 13 C 3.609721 2.430432 1.454067 4.890226 12.328705 14 C 4.486778 2.878879 2.439497 3.775194 11.375810 15 C 4.932726 3.739823 3.278187 3.614381 11.002030 16 C 5.573213 4.243716 4.211432 4.033135 11.154387 17 C 6.168700 5.200771 5.147014 4.821832 11.390777 18 C 6.430740 5.864746 5.509539 5.078081 11.243658 19 C 5.634058 5.317231 4.700942 5.040549 11.475508 20 C 4.720119 4.224948 3.485167 4.550513 11.526655 21 C 5.786141 4.343544 3.762439 2.408758 9.953242 22 C 7.089324 5.400159 5.043944 1.299906 8.874803 23 C 9.189633 7.251917 7.174479 2.307116 7.768518 24 C 9.305713 7.567683 7.248335 1.377382 6.864560 25 C 10.635754 8.980243 8.574617 2.458834 5.389678 26 C 11.809484 10.034751 9.735138 3.739945 4.831830 27 C 13.046383 11.337747 10.970664 4.878392 3.509033 28 C 13.225872 11.690125 11.177759 5.072475 2.596079 29 C 12.198203 10.808182 10.191498 4.224911 3.510808 30 C 10.868739 9.434227 8.851292 2.839339 4.834512 31 C 14.589287 13.099450 12.550523 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585212 16.197258 33 H 2.150605 3.226506 2.129980 7.328413 14.507514 34 H 5.889074 4.236609 4.478616 4.134644 11.247754 35 H 7.478875 6.949314 6.586815 5.461119 10.934930 36 H 6.036509 4.890828 4.041387 2.560455 9.708409 37 H 10.047040 8.027627 8.066675 3.349926 7.732135 38 H 11.843427 9.940641 9.778019 4.093643 5.635823 39 H 13.956287 12.175499 11.873812 5.844468 3.485906 40 H 12.524031 11.290472 10.572947 4.860204 3.488904 41 H 10.093026 8.809671 8.125800 2.463764 5.654390 42 H 3.931489 3.305207 2.068721 4.940669 12.118877 43 H 4.149092 2.781712 2.084866 5.093281 12.399498 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617348 1.516418 0.000000 15 C 4.671288 4.121611 2.677687 1.553806 0.000000 16 C 5.078918 5.054111 3.893848 2.587368 1.485177 17 C 5.808360 5.750548 4.987137 3.821165 2.457697 18 C 6.371737 5.878876 5.296744 4.361470 2.818461 19 C 5.794090 4.924886 4.472263 3.852107 2.412326 20 C 4.845213 3.857235 3.147828 2.661543 1.475362 21 C 5.491020 4.794366 2.596849 1.472674 1.574181 22 C 6.620949 6.175797 3.877814 2.617460 2.674384 23 C 8.505671 8.401152 6.079050 4.784818 4.870531 24 C 8.805694 8.377617 6.027106 4.829428 4.734179 25 C 10.207649 9.648536 7.301627 6.183460 5.979940 26 C 11.287379 10.867193 8.477659 7.327539 7.201738 27 C 12.582125 12.060242 9.680663 8.578648 8.381646 28 C 12.898044 12.167763 9.858985 8.844916 8.526648 29 C 11.974362 11.100960 8.875764 7.931913 7.532307 30 C 10.607893 9.796096 7.549413 6.561435 6.196435 31 C 14.299088 13.507587 11.220250 10.243109 9.890438 32 H 1.080202 3.134259 4.461995 4.885000 5.445671 33 H 3.149835 1.080281 2.876448 4.058188 4.417594 34 H 5.159948 5.480442 4.171696 2.768436 2.226750 35 H 7.443085 6.928830 6.316725 5.341897 3.790606 36 H 5.964055 4.894537 2.761019 2.186141 2.209845 37 H 9.275508 9.323652 7.023604 5.725048 5.841748 38 H 11.207806 10.977158 8.574245 7.378780 7.371856 39 H 13.433110 12.999474 10.595725 9.473741 9.323066 40 H 12.410243 11.385732 9.264105 8.416708 7.935228 41 H 9.934275 8.985823 6.838230 5.935287 5.485148 42 H 4.143919 2.666088 1.087416 2.175393 2.895816 43 H 3.893049 3.176951 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636849 3.726710 4.044285 3.615651 2.649894 22 C 3.096314 4.133894 4.643011 4.572931 3.880845 23 C 4.720905 5.567086 6.299797 6.603901 6.139705 24 C 4.842325 5.577541 5.999994 6.180766 5.786183 25 C 6.106181 6.669265 6.902891 7.108076 6.858671 26 C 7.185422 7.738195 8.085911 8.398507 8.166555 27 C 8.395174 8.845877 9.060572 9.374169 9.232095 28 C 8.671340 9.023229 9.011967 9.237257 9.179287 29 C 7.811047 8.135651 7.976663 8.089802 8.045885 30 C 6.495208 6.917428 6.853999 6.941771 6.802579 31 C 10.039983 10.321346 10.227100 10.456816 10.465239 32 H 5.615900 6.274316 6.965806 6.538001 5.694145 33 H 5.520068 6.125500 6.004346 4.883147 3.866473 34 H 1.082884 2.109482 3.402504 3.827953 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380940 4.358139 3.684001 2.728038 37 H 5.538267 6.326243 7.149084 7.560655 7.142143 38 H 7.237595 7.865343 8.396933 8.771681 8.476555 39 H 9.261898 9.714713 10.001625 10.371887 10.229791 40 H 8.306369 8.542919 8.202865 8.235153 8.266142 41 H 5.936989 6.333087 6.118795 6.072930 5.935540 42 H 4.305256 5.242187 5.253396 4.230484 2.932722 43 H 4.676236 5.872496 6.281185 5.509592 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096939 4.721640 3.025052 2.507421 1.400788 27 C 7.281525 5.973490 4.408037 3.778605 2.421870 28 C 7.448666 6.305939 5.209629 4.268497 2.793600 29 C 6.486124 5.516509 4.953225 3.763932 2.421399 30 C 5.124795 4.130413 3.771741 2.484810 1.400264 31 C 8.829763 7.726979 6.623924 5.706902 4.232016 32 H 6.321305 7.339927 9.052543 9.476332 10.909268 33 H 4.999058 6.449847 8.782957 8.594984 9.769446 34 H 2.969140 3.077018 4.280069 4.703076 6.054295 35 H 4.841394 5.243126 6.652496 6.263844 6.981053 36 H 1.085548 2.129266 4.483625 3.906539 4.937327 37 H 4.931063 3.482312 1.080016 2.211309 2.944224 38 H 6.291853 4.839875 2.725616 2.734131 2.161298 39 H 8.227170 6.869159 5.071900 4.655412 3.406643 40 H 6.949098 6.155187 5.896395 4.634514 3.406246 41 H 4.466436 3.729717 4.035393 2.673208 2.145416 42 H 2.752652 4.145293 6.481076 6.199357 7.341290 43 H 3.076891 4.101363 6.080546 6.111892 7.380168 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722482 2.455987 1.438417 2.456758 3.724438 32 H 11.926646 13.249838 13.639909 12.770321 11.392987 33 H 11.046703 12.169653 12.156915 11.016207 9.767011 34 H 6.987740 8.268403 8.716413 7.998911 6.666712 35 H 8.113807 8.972458 8.842468 7.824547 6.827684 36 H 6.255974 7.319333 7.302884 6.216861 4.927140 37 H 2.915002 4.248629 5.283830 5.309259 4.310816 38 H 1.084743 2.134020 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395477 2.149288 1.083499 42 H 8.599504 9.712796 9.737408 8.652850 7.386906 43 H 8.469146 9.681038 9.932955 9.029729 7.719423 31 32 33 34 35 31 C 0.000000 32 H 15.055165 0.000000 33 H 13.448020 4.165316 0.000000 34 H 10.114862 5.563432 6.090515 0.000000 35 H 9.972463 8.010241 6.995547 4.185516 0.000000 36 H 8.621948 6.890954 4.865850 3.979690 5.081199 37 H 6.626602 9.742623 9.760785 4.969237 7.443506 38 H 4.587934 11.772316 11.255417 6.879446 8.490067 39 H 2.672046 14.060922 13.148000 9.054564 9.897459 40 H 2.673183 13.251733 11.202795 8.614187 7.985210 41 H 4.603185 10.767602 8.885512 6.259281 6.130338 42 H 11.044848 5.193442 2.568809 4.792210 6.214299 43 H 11.292357 4.797412 3.536028 4.764028 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605458 2.255823 0.000000 39 H 8.318927 4.703378 2.462612 0.000000 40 H 6.540189 6.331045 4.957273 4.297940 0.000000 41 H 4.123364 4.781262 4.293427 4.957438 2.486198 42 H 2.492685 7.489865 8.827399 10.679849 8.921191 43 H 3.226472 6.963455 8.497901 10.548385 9.471139 41 42 43 41 H 0.000000 42 H 6.571016 0.000000 43 H 7.095793 1.782416 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): 0.3255873 0.0636694 0.0617263 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 2864.6320564117 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000026 0.000020 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 933. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2923 926. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 933. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 873 843. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001647 -0.000000430 -0.000000028 2 9 -0.000000578 -0.000002201 0.000000417 3 9 -0.000001757 0.000001346 -0.000000147 4 8 0.000001148 0.000000747 -0.000000170 5 1 0.000001213 0.000000908 -0.000000228 6 7 -0.000000566 0.000002442 -0.000000354 7 7 0.000000577 0.000001751 -0.000000332 8 7 -0.000000078 0.000002147 -0.000000327 9 7 0.000000200 -0.000000159 0.000000006 10 7 -0.000000255 -0.000002112 0.000000333 11 6 0.000000296 0.000001995 -0.000000360 12 6 -0.000000757 0.000002530 -0.000000421 13 6 0.000000004 0.000002042 -0.000000336 14 6 0.000000253 0.000000985 -0.000000193 15 6 -0.000000522 0.000000208 0.000000044 16 6 -0.000000284 -0.000000680 0.000000093 17 6 -0.000000917 -0.000001321 0.000000256 18 6 -0.000001916 -0.000001213 0.000000319 19 6 -0.000002241 -0.000000257 0.000000161 20 6 -0.000001530 0.000000456 0.000000022 21 6 -0.000000103 0.000000656 -0.000000124 22 6 0.000000512 0.000000054 -0.000000001 23 6 0.000001676 -0.000000928 0.000000067 24 6 0.000000869 -0.000000686 0.000000067 25 6 0.000000631 -0.000001010 0.000000129 26 6 0.000001308 -0.000001474 0.000000125 27 6 0.000001031 -0.000001930 0.000000163 28 6 0.000000195 -0.000001617 0.000000151 29 6 -0.000000408 -0.000001022 0.000000081 30 6 -0.000000254 -0.000000857 0.000000120 31 6 -0.000000154 -0.000001740 0.000000619 32 1 0.000000672 0.000001772 -0.000000322 33 1 -0.000001399 0.000002866 -0.000000392 34 1 0.000000527 -0.000000877 0.000000117 35 1 -0.000002276 -0.000001795 0.000000419 36 1 -0.000000587 0.000001082 -0.000000143 37 1 0.000002284 -0.000001358 0.000000102 38 1 0.000002007 -0.000001601 0.000000153 39 1 0.000001570 -0.000002123 0.000000290 40 1 -0.000001199 -0.000000933 0.000000263 41 1 -0.000000784 -0.000000468 0.000000144 42 1 -0.000000661 0.000002316 -0.000000341 43 1 0.000000605 0.000002490 -0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002866 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 0.000000311 RMS 0.000000044 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 45 DE= -1.32D-11 DEPred=-2.60D-11 R= 5.07D-01 Trust test= 5.07D-01 RLast= 6.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00219 0.00229 0.00427 0.01027 0.01133 Eigenvalues --- 0.01348 0.01522 0.01550 0.01755 0.01791 Eigenvalues --- 0.01800 0.01895 0.01898 0.02042 0.02078 Eigenvalues --- 0.02098 0.02145 0.02151 0.02182 0.02187 Eigenvalues --- 0.02205 0.02218 0.02221 0.02358 0.02389 Eigenvalues --- 0.02495 0.02514 0.02555 0.02581 0.02641 Eigenvalues --- 0.03082 0.03326 0.04600 0.05324 0.05713 Eigenvalues --- 0.05871 0.06062 0.06353 0.07067 0.07620 Eigenvalues --- 0.08269 0.08999 0.09186 0.11020 0.12862 Eigenvalues --- 0.12995 0.14298 0.15730 0.15905 0.15952 Eigenvalues --- 0.15994 0.16002 0.16007 0.16033 0.16110 Eigenvalues --- 0.16529 0.17239 0.17782 0.20334 0.20973 Eigenvalues --- 0.21983 0.22268 0.22659 0.22921 0.23497 Eigenvalues --- 0.23777 0.23986 0.24339 0.24620 0.24814 Eigenvalues --- 0.25012 0.25327 0.25970 0.26199 0.27989 Eigenvalues --- 0.29354 0.29888 0.30884 0.31384 0.32950 Eigenvalues --- 0.33240 0.33564 0.34313 0.34431 0.34807 Eigenvalues --- 0.34992 0.35126 0.35230 0.35294 0.35391 Eigenvalues --- 0.35424 0.35456 0.35577 0.35681 0.35895 Eigenvalues --- 0.35949 0.36151 0.37350 0.40106 0.42047 Eigenvalues --- 0.42481 0.43620 0.45751 0.45992 0.46168 Eigenvalues --- 0.46703 0.47742 0.48521 0.48899 0.49307 Eigenvalues --- 0.50588 0.51019 0.51916 0.52402 0.53750 Eigenvalues --- 0.54860 0.55918 0.56825 0.58641 0.62037 Eigenvalues --- 0.64730 0.67168 1.29681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-4.01655647D-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= 2.18867178D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 -0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 -0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 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0.00000 2.09573 A7 2.27677 0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90259 A18 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01183 A23 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10532 -0.00000 0.00000 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-0.00599 D96 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 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 0.000030 0.000004 NO Predicted change in Energy=-1.747817D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582916 5.331196 7.264151 2 9 0 -1.126011 7.964886 3.820251 3 9 0 3.877067 9.621371 3.832033 4 8 0 3.100083 5.639931 4.899425 5 1 0 3.275093 5.388971 3.970582 6 7 0 5.296557 7.400565 0.961285 7 7 0 4.416022 5.999755 2.488753 8 7 0 4.967719 7.072069 3.097025 9 7 0 2.037255 7.549116 8.475043 10 7 0 -0.334702 9.377326 15.478910 11 6 0 4.635390 6.244804 1.209156 12 6 0 5.483609 7.895721 2.170849 13 6 0 4.926135 7.189534 4.545744 14 6 0 3.519089 6.945289 5.055737 15 6 0 2.407025 8.020737 4.910695 16 6 0 1.047492 7.532770 4.565281 17 6 0 0.103301 8.392287 4.139279 18 6 0 0.339732 9.824164 4.264418 19 6 0 1.628834 10.191328 4.201993 20 6 0 2.656107 9.361241 4.347043 21 6 0 3.043506 7.598260 6.287085 22 6 0 2.260663 6.935968 7.350812 23 6 0 0.956813 5.544702 8.846196 24 6 0 1.298784 6.773330 9.341067 25 6 0 0.947369 7.316160 10.666788 26 6 0 0.338541 6.517232 11.643133 27 6 0 0.005101 7.043017 12.881055 28 6 0 0.283819 8.385925 13.160682 29 6 0 0.897075 9.192508 12.196481 30 6 0 1.225135 8.656908 10.960015 31 6 0 -0.058803 8.935579 14.445024 32 1 0 4.306289 5.565854 0.436139 33 1 0 5.967376 8.828067 2.423251 34 1 0 0.817148 6.480057 4.671926 35 1 0 -0.478118 10.459437 4.598629 36 1 0 3.666282 8.391700 6.688355 37 1 0 0.375647 4.764100 9.314535 38 1 0 0.129667 5.471916 11.442249 39 1 0 -0.465119 6.421891 13.635016 40 1 0 1.111222 10.231494 12.420782 41 1 0 1.700159 9.271240 10.204423 42 1 0 5.297142 8.175421 4.815659 43 1 0 5.570590 6.422172 4.984047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112246 0.000000 3 F 5.953837 5.270187 0.000000 4 O 2.826490 4.942661 4.194627 0.000000 5 H 3.703296 5.101730 4.277239 0.977936 0.000000 6 N 7.602601 7.052768 3.897194 4.840793 4.145925 7 N 5.592664 6.028994 3.900126 2.769929 1.967382 8 N 5.643799 6.201107 2.868570 2.964410 2.541830 9 N 2.567460 5.643244 5.407096 4.190422 5.146711 10 N 9.355784 11.770535 12.387426 11.734197 12.703512 11 C 6.842167 6.555169 4.342319 4.042415 3.195048 12 C 6.908974 6.812664 2.884160 4.267893 3.794782 13 C 4.692576 6.144590 2.742947 2.420914 2.509736 14 C 3.351292 4.913549 2.964290 1.379840 1.912908 15 C 3.667635 3.697910 2.426224 2.479655 2.926353 16 C 3.523849 2.337929 3.592548 2.812049 3.148292 17 C 4.617831 1.340022 3.980748 4.139321 4.371341 18 C 5.543525 2.408859 3.569429 5.052778 5.326689 19 C 5.744546 3.562575 2.348675 4.833859 5.081963 20 C 5.089452 4.065924 1.350424 3.788190 4.037795 21 C 2.868373 4.858452 3.288629 2.400803 3.209482 22 C 1.744174 4.999310 4.712321 2.897177 3.853339 23 C 1.714776 5.954458 7.091470 4.492180 5.400953 24 C 2.544417 6.146450 6.716274 4.925186 5.887644 25 C 3.990230 7.182953 7.785307 6.380156 7.346532 26 C 4.704320 8.089381 9.119766 7.339848 8.292427 27 C 6.080250 9.177550 10.174715 8.674905 9.634586 28 C 6.766690 9.455609 10.072808 9.149874 10.118665 29 C 6.301427 8.704088 8.889785 8.409582 9.369486 30 C 4.984754 7.548709 7.666229 7.024836 7.983352 31 C 8.200716 10.722265 11.340060 10.581036 11.550204 32 H 7.354834 6.835018 5.306934 4.623997 3.686047 33 H 7.408502 7.280991 2.642610 4.951466 4.633573 34 H 2.936991 2.589582 4.465018 2.443227 2.779181 35 H 6.136100 2.692289 4.500851 6.010127 6.339610 36 H 3.746818 5.601274 3.116905 3.330628 4.068869 37 H 2.446051 6.533541 8.118550 5.261447 6.111880 38 H 4.425859 8.117048 9.443324 7.187499 8.107181 39 H 6.780264 9.957270 11.188822 9.467454 10.414288 40 H 7.129253 9.171251 9.043714 9.033760 9.976885 41 H 4.917610 7.102918 6.743062 6.579453 7.510872 42 H 5.280171 6.503234 2.252755 3.356008 3.545016 43 H 4.721297 6.969853 3.798688 2.592772 2.713655 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191561 6.625309 6.143148 0.000000 10 N 15.696500 14.238032 13.665319 7.617263 0.000000 11 C 1.354387 1.321188 2.087788 7.825896 15.431798 12 C 1.320307 2.198975 1.342515 7.193077 14.599740 13 C 3.609721 2.430433 1.454067 4.890227 12.328705 14 C 4.486781 2.878876 2.439498 3.775195 11.375811 15 C 4.932732 3.739818 3.278188 3.614379 11.002026 16 C 5.573223 4.243713 4.211436 4.033129 11.154378 17 C 6.168717 5.200770 5.147021 4.821822 11.390759 18 C 6.430757 5.864745 5.509545 5.078069 11.243637 19 C 5.634070 5.317227 4.700945 5.040540 11.475493 20 C 4.720125 4.224941 3.485168 4.550512 11.526651 21 C 5.786144 4.343541 3.762439 2.408758 9.953242 22 C 7.089327 5.400157 5.043945 1.299906 8.874803 23 C 9.189637 7.251916 7.174481 2.307116 7.768520 24 C 9.305716 7.567681 7.248336 1.377382 6.864561 25 C 10.635757 8.980241 8.574619 2.458834 5.389679 26 C 11.809491 10.034755 9.735147 3.739948 4.831830 27 C 13.046389 11.337750 10.970672 4.878394 3.509034 28 C 13.225874 11.690123 11.177760 5.072475 2.596079 29 C 12.198202 10.808175 10.191491 4.224908 3.510808 30 C 10.868738 9.434220 8.851285 2.839335 4.834513 31 C 14.589289 13.099448 12.550524 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585210 16.197256 33 H 2.150605 3.226506 2.129980 7.328420 14.507519 34 H 5.889083 4.236606 4.478619 4.134640 11.247748 35 H 7.478893 6.949313 6.586821 5.461103 10.934901 36 H 6.036511 4.890825 4.041387 2.560455 9.708409 37 H 10.047043 8.027625 8.066676 3.349926 7.732139 38 H 11.843438 9.940651 9.778036 4.093649 5.635823 39 H 13.956295 12.175505 11.873825 5.844471 3.485907 40 H 12.524027 11.290461 10.572935 4.860200 3.488904 41 H 10.093022 8.809659 8.125786 2.463757 5.654390 42 H 3.931488 3.305206 2.068721 4.940669 12.118877 43 H 4.149091 2.781719 2.084867 5.093281 12.399498 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539607 0.000000 14 C 4.066077 3.617352 1.516418 0.000000 15 C 4.671288 4.121620 2.677685 1.553806 0.000000 16 C 5.078921 5.054124 3.893849 2.587368 1.485177 17 C 5.808367 5.750566 4.987139 3.821166 2.457698 18 C 6.371743 5.878894 5.296745 4.361470 2.818461 19 C 5.794092 4.924901 4.472262 3.852106 2.412324 20 C 4.845211 3.857244 3.147827 2.661543 1.475363 21 C 5.491020 4.794370 2.596848 1.472674 1.574180 22 C 6.620950 6.175802 3.877815 2.617460 2.674382 23 C 8.505672 8.401156 6.079052 4.784818 4.870527 24 C 8.805694 8.377622 6.027107 4.829429 4.734176 25 C 10.207649 9.648541 7.301629 6.183461 5.979936 26 C 11.287382 10.867204 8.477673 7.327545 7.201727 27 C 12.582128 12.060251 9.680674 8.578652 8.381636 28 C 12.898044 12.167766 9.858986 8.844916 8.526644 29 C 11.974358 11.100957 8.875754 7.931909 7.532309 30 C 10.607890 9.796093 7.549401 6.561430 6.196438 31 C 14.299088 13.507591 11.220251 10.243109 9.890433 32 H 1.080202 3.134259 4.461995 4.884998 5.445669 33 H 3.149835 1.080281 2.876447 4.058194 4.417607 34 H 5.159950 5.480451 4.171697 2.768436 2.226750 35 H 7.443092 6.928848 6.316724 5.341896 3.790606 36 H 5.964055 4.894541 2.761017 2.186141 2.209845 37 H 9.275508 9.323656 7.023605 5.725048 5.841745 38 H 11.207813 10.977175 8.574269 7.378790 7.371841 39 H 13.433114 12.999487 10.595743 9.473748 9.323052 40 H 12.410238 11.385725 9.264087 8.416701 7.935235 41 H 9.934270 8.985814 6.838207 5.935279 5.485160 42 H 4.143918 2.666087 1.087416 2.175393 2.895813 43 H 3.893053 3.176948 1.093744 2.118359 3.545268 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745518 2.359605 1.341824 0.000000 20 C 2.445112 2.738404 2.363624 1.328674 0.000000 21 C 2.636848 3.726708 4.044283 3.615647 2.649895 22 C 3.096311 4.133887 4.643004 4.572925 3.880845 23 C 4.720897 5.567072 6.299784 6.603891 6.139703 24 C 4.842316 5.577527 5.999978 6.180755 5.786181 25 C 6.106171 6.669248 6.902872 7.108063 6.858667 26 C 7.185396 7.738152 8.085867 8.398476 8.166544 27 C 8.395149 8.845836 9.060529 9.374139 9.232083 28 C 8.671331 9.023211 9.011946 9.237243 9.179283 29 C 7.811054 8.135658 7.976669 8.089805 8.045890 30 C 6.495218 6.917440 6.854009 6.941777 6.802585 31 C 10.039974 10.321329 10.227079 10.456802 10.465235 32 H 5.615900 6.274319 6.965809 6.538000 5.694140 33 H 5.520085 6.125523 6.004372 4.883170 3.866490 34 H 1.082884 2.109482 3.402505 3.827951 3.433445 35 H 3.300603 2.195942 1.088185 2.160659 3.330570 36 H 3.478974 4.380939 4.358137 3.684000 2.728041 37 H 5.538259 6.326230 7.149071 7.560646 7.142141 38 H 7.237555 7.865280 8.396871 8.771639 8.476538 39 H 9.261865 9.714659 10.001568 10.371848 10.229774 40 H 8.306387 8.542943 8.202889 8.235170 8.266152 41 H 5.937017 6.333126 6.118835 6.072958 5.935558 42 H 4.305254 5.242185 5.253392 4.230479 2.932718 43 H 4.676238 5.872498 6.281185 5.509590 4.187852 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540218 1.475023 0.000000 26 C 6.096943 4.721642 3.025050 2.507421 1.400789 27 C 7.281527 5.973492 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209631 4.268498 2.793600 29 C 6.486120 5.516507 4.953228 3.763932 2.421399 30 C 5.124791 4.130411 3.771743 2.484810 1.400264 31 C 8.829763 7.726979 6.623926 5.706903 4.232017 32 H 6.321303 7.339926 9.052542 9.476330 10.909267 33 H 4.999065 6.449854 8.782963 8.594991 9.769453 34 H 2.969139 3.077016 4.280062 4.703070 6.054288 35 H 4.841389 5.243116 6.652479 6.263823 6.981028 36 H 1.085548 2.129266 4.483626 3.906540 4.937327 37 H 4.931063 3.482312 1.080016 2.211309 2.944226 38 H 6.291860 4.839880 2.725611 2.734132 2.161298 39 H 8.227174 6.869162 5.071898 4.655412 3.406644 40 H 6.949092 6.155185 5.896399 4.634514 3.406246 41 H 4.466428 3.729713 4.035397 2.673208 2.145416 42 H 2.752650 4.145293 6.481077 6.199358 7.341291 43 H 3.076888 4.101363 6.080549 6.111894 7.380171 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399742 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926645 13.249837 13.639907 12.770318 11.392984 33 H 11.046717 12.169666 12.156921 11.016206 9.767010 34 H 6.987716 8.268382 8.716407 7.998919 6.666723 35 H 8.113750 8.972402 8.842440 7.824552 6.827694 36 H 6.255983 7.319339 7.302883 6.216853 4.927130 37 H 2.914998 4.248627 5.283833 5.309265 4.310822 38 H 1.084742 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149288 1.083499 42 H 8.599518 9.712808 9.737408 8.652837 7.386892 43 H 8.469167 9.681056 9.932956 9.029712 7.719405 31 32 33 34 35 31 C 0.000000 32 H 15.055163 0.000000 33 H 13.448026 4.165316 0.000000 34 H 10.114857 5.563431 6.090529 0.000000 35 H 9.972434 8.010246 6.995572 4.185517 0.000000 36 H 8.621948 6.890952 4.865856 3.979690 5.081195 37 H 6.626606 9.742621 9.760791 4.969230 7.443490 38 H 4.587934 11.772317 11.255439 6.879408 8.489988 39 H 2.672046 14.060922 13.148017 9.054534 9.897385 40 H 2.673184 13.251729 11.202788 8.614205 7.985238 41 H 4.603185 10.767599 8.885504 6.259308 6.130385 42 H 11.044848 5.193441 2.568808 4.792209 6.214294 43 H 11.292358 4.797417 3.536021 4.764030 7.282507 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605474 2.255810 0.000000 39 H 8.318938 4.703373 2.462611 0.000000 40 H 6.540175 6.331053 4.957273 4.297940 0.000000 41 H 4.123344 4.781270 4.293427 4.957438 2.486198 42 H 2.492683 7.489866 8.827424 10.679868 8.921169 43 H 3.226467 6.963458 8.497940 10.548414 9.471109 41 42 43 41 H 0.000000 42 H 6.570988 0.000000 43 H 7.095756 1.782416 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): 0.3255875 0.0636694 0.0617264 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 2864.6322548234 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000044 -0.000034 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3057. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1231 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3057. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2767 1241. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001601 -0.000000410 -0.000000026 2 9 -0.000000715 -0.000002243 0.000000361 3 9 -0.000001896 0.000001309 -0.000000032 4 8 0.000001129 0.000000746 -0.000000236 5 1 0.000001207 0.000000894 -0.000000172 6 7 -0.000000470 0.000002473 -0.000000404 7 7 0.000000659 0.000001784 -0.000000385 8 7 -0.000000041 0.000002195 -0.000000331 9 7 0.000000219 -0.000000253 0.000000044 10 7 -0.000000266 -0.000002106 0.000000350 11 6 0.000000155 0.000001837 -0.000000224 12 6 -0.000000870 0.000002549 -0.000000264 13 6 -0.000000001 0.000002042 -0.000000405 14 6 0.000000285 0.000001149 -0.000000199 15 6 -0.000000543 0.000000270 -0.000000206 16 6 -0.000000183 -0.000000683 0.000000190 17 6 -0.000000914 -0.000001405 0.000000319 18 6 -0.000001793 -0.000001338 0.000000291 19 6 -0.000001873 -0.000000087 0.000000074 20 6 -0.000001698 0.000000379 0.000000014 21 6 -0.000000069 0.000000573 0.000000005 22 6 0.000000565 0.000000111 -0.000000089 23 6 0.000001734 -0.000000825 0.000000050 24 6 0.000000772 -0.000000733 0.000000130 25 6 0.000000654 -0.000001005 0.000000168 26 6 0.000001388 -0.000001380 0.000000039 27 6 0.000001160 -0.000001659 0.000000317 28 6 0.000000164 -0.000001661 0.000000172 29 6 -0.000000595 -0.000001093 0.000000246 30 6 -0.000000327 -0.000000987 0.000000123 31 6 -0.000000067 -0.000001859 0.000000348 32 1 0.000000686 0.000001764 -0.000000387 33 1 -0.000001421 0.000002905 -0.000000394 34 1 0.000000512 -0.000000865 0.000000088 35 1 -0.000002389 -0.000001709 0.000000457 36 1 -0.000000609 0.000001134 -0.000000147 37 1 0.000002291 -0.000001377 0.000000120 38 1 0.000002063 -0.000001652 0.000000187 39 1 0.000001652 -0.000002134 0.000000285 40 1 -0.000001268 -0.000000948 0.000000224 41 1 -0.000000847 -0.000000425 0.000000087 42 1 -0.000000655 0.000002280 -0.000000329 43 1 0.000000612 0.000002443 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002905 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 0.000000272 RMS 0.000000069 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 46 DE= 4.14D-11 DEPred=-1.75D-11 R=-2.37D+00 Trust test=-2.37D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00141 0.00242 0.00456 0.01065 0.01127 Eigenvalues --- 0.01366 0.01535 0.01547 0.01761 0.01792 Eigenvalues --- 0.01800 0.01898 0.01901 0.02043 0.02080 Eigenvalues --- 0.02098 0.02145 0.02151 0.02182 0.02188 Eigenvalues --- 0.02205 0.02218 0.02225 0.02358 0.02400 Eigenvalues --- 0.02492 0.02514 0.02556 0.02583 0.02642 Eigenvalues --- 0.03085 0.03326 0.04588 0.05332 0.05715 Eigenvalues --- 0.05874 0.06103 0.06390 0.07085 0.07637 Eigenvalues --- 0.08278 0.09004 0.09199 0.11125 0.12860 Eigenvalues --- 0.13090 0.14465 0.15733 0.15903 0.15954 Eigenvalues --- 0.15994 0.16002 0.16007 0.16038 0.16109 Eigenvalues --- 0.16538 0.17249 0.17790 0.20335 0.20998 Eigenvalues --- 0.21988 0.22273 0.22693 0.22917 0.23501 Eigenvalues --- 0.23776 0.24010 0.24338 0.24614 0.24850 Eigenvalues --- 0.25012 0.25327 0.25982 0.26208 0.28027 Eigenvalues --- 0.29368 0.29885 0.30914 0.31429 0.32916 Eigenvalues --- 0.33238 0.33546 0.34316 0.34434 0.34826 Eigenvalues --- 0.34993 0.35126 0.35230 0.35295 0.35392 Eigenvalues --- 0.35424 0.35456 0.35580 0.35682 0.35896 Eigenvalues --- 0.35951 0.36163 0.37331 0.40121 0.42033 Eigenvalues --- 0.42481 0.43664 0.45760 0.46040 0.46282 Eigenvalues --- 0.46729 0.47746 0.48532 0.48908 0.49401 Eigenvalues --- 0.50704 0.50992 0.51927 0.52399 0.53846 Eigenvalues --- 0.54887 0.55926 0.56826 0.58683 0.62063 Eigenvalues --- 0.64758 0.67176 1.29701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.10111878D-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: 0.37335 0.62665 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 -0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 0.00000 2.55193 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 -0.00000 0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 -0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 0.00000 -0.00000 -0.00000 -0.00000 2.60288 R15 2.18766 -0.00000 -0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 -0.00000 -0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 -0.00000 -0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 0.00000 -0.00000 0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 -0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 -0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 -0.00000 0.00000 2.54359 R27 2.04635 -0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 0.00000 -0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00000 0.00000 2.51083 R32 2.79206 -0.00000 -0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 -0.00000 -0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 -0.00000 -0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 -0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 -0.00000 0.00000 2.04987 R41 2.64513 -0.00000 -0.00000 0.00000 -0.00000 2.64513 R42 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R43 2.64315 -0.00000 -0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 -0.00000 0.00000 0.00000 2.71821 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 0.00000 -0.00000 0.00000 -0.00000 2.04899 R47 2.04752 0.00000 0.00000 -0.00000 0.00000 2.04752 A1 1.55228 0.00000 0.00000 -0.00000 0.00000 1.55228 A2 1.87132 0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 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3.08463 D55 -2.44611 -0.00000 -0.00001 -0.00000 -0.00001 -2.44611 D56 0.53764 0.00000 -0.00000 -0.00000 -0.00000 0.53763 D57 1.27400 -0.00000 -0.00001 -0.00000 -0.00001 1.27399 D58 -2.02544 0.00000 -0.00000 -0.00000 -0.00000 -2.02545 D59 -0.19238 0.00000 -0.00000 0.00000 -0.00000 -0.19238 D60 -2.54930 0.00000 -0.00000 -0.00000 -0.00000 -2.54930 D61 2.32753 0.00000 0.00000 0.00000 0.00000 2.32753 D62 -0.02939 0.00000 0.00000 0.00000 0.00000 -0.02939 D63 3.13785 -0.00000 -0.00000 -0.00000 -0.00000 3.13785 D64 -0.20508 0.00000 -0.00000 -0.00000 -0.00000 -0.20508 D65 -0.01840 0.00000 0.00000 0.00000 0.00000 -0.01840 D66 2.92186 0.00000 -0.00000 0.00000 -0.00000 2.92186 D67 -2.82269 0.00000 -0.00000 0.00000 -0.00000 -2.82269 D68 0.53623 0.00000 -0.00000 0.00000 -0.00000 0.53623 D69 0.51590 -0.00000 -0.00000 0.00000 0.00000 0.51590 D70 -2.40836 -0.00000 -0.00000 0.00000 -0.00000 -2.40836 D71 -0.28212 -0.00000 -0.00000 -0.00000 -0.00000 -0.28212 D72 2.62557 0.00000 0.00000 -0.00000 0.00000 2.62557 D73 2.72192 0.00000 0.00000 0.00000 0.00001 2.72193 D74 -0.25477 0.00000 0.00000 0.00000 0.00000 -0.25477 D75 -0.14304 0.00000 -0.00000 -0.00000 -0.00000 -0.14304 D76 2.98585 -0.00000 -0.00000 -0.00000 -0.00000 2.98585 D77 1.17346 0.00000 -0.00000 -0.00000 -0.00000 1.17346 D78 -1.98083 -0.00000 -0.00000 -0.00000 -0.00000 -1.98084 D79 -2.75551 0.00000 -0.00000 -0.00000 -0.00000 -2.75551 D80 0.37339 0.00000 -0.00000 -0.00000 -0.00000 0.37338 D81 0.01167 -0.00000 0.00000 -0.00000 0.00000 0.01167 D82 -3.13820 -0.00000 -0.00000 0.00000 -0.00000 -3.13820 D83 -3.12472 -0.00000 0.00000 -0.00000 0.00000 -3.12472 D84 0.00858 0.00000 0.00000 -0.00000 0.00000 0.00859 D85 -3.00745 0.00000 0.00003 -0.00000 0.00003 -3.00742 D86 0.13484 0.00000 0.00003 -0.00000 0.00003 0.13487 D87 0.14277 0.00000 0.00003 -0.00000 0.00003 0.14280 D88 -2.99812 0.00000 0.00003 -0.00000 0.00003 -2.99809 D89 -3.13341 -0.00000 0.00000 0.00000 0.00000 -3.13341 D90 0.01836 0.00000 0.00000 0.00000 0.00000 0.01836 D91 0.00748 -0.00000 0.00000 -0.00000 0.00000 0.00748 D92 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12393 D93 3.13492 -0.00000 -0.00000 -0.00000 -0.00000 3.13492 D94 -0.00544 0.00000 -0.00000 -0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 -0.00000 -0.00000 -0.00000 -0.00599 D96 3.13684 0.00000 -0.00000 0.00000 -0.00000 3.13684 D97 -0.00384 0.00000 -0.00000 0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 -0.00000 0.00000 -3.14051 D99 3.12770 -0.00000 -0.00000 0.00000 -0.00000 3.12770 D100 -0.00897 -0.00000 -0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14007 -0.00000 0.00000 -0.00000 0.00000 -3.14007 D103 3.13534 -0.00000 -0.00000 0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 -0.00000 -0.00000 -0.00000 -0.00336 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 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 0.000019 0.000004 NO Predicted change in Energy=-3.197999D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582904 5.331200 7.264148 2 9 0 -1.126006 7.964903 3.820236 3 9 0 3.877081 9.621371 3.832045 4 8 0 3.100074 5.639932 4.899424 5 1 0 3.275086 5.388971 3.970582 6 7 0 5.296555 7.400561 0.961288 7 7 0 4.416023 5.999748 2.488755 8 7 0 4.967717 7.072063 3.097028 9 7 0 2.037252 7.549117 8.475043 10 7 0 -0.334698 9.377320 15.478915 11 6 0 4.635389 6.244799 1.209159 12 6 0 5.483605 7.895717 2.170852 13 6 0 4.926133 7.189526 4.545747 14 6 0 3.519086 6.945287 5.055738 15 6 0 2.407027 8.020740 4.910694 16 6 0 1.047493 7.532779 4.565276 17 6 0 0.103307 8.392299 4.139269 18 6 0 0.339743 9.824175 4.264408 19 6 0 1.628847 10.191336 4.201989 20 6 0 2.656116 9.361244 4.347044 21 6 0 3.043503 7.598260 6.287085 22 6 0 2.260657 6.935969 7.350811 23 6 0 0.956804 5.544705 8.846194 24 6 0 1.298780 6.773331 9.341067 25 6 0 0.947368 7.316160 10.666789 26 6 0 0.338571 6.517221 11.643145 27 6 0 0.005132 7.043005 12.881068 28 6 0 0.283821 8.385921 13.160685 29 6 0 0.897046 9.192515 12.196472 30 6 0 1.225105 8.656915 10.960005 31 6 0 -0.058801 8.935574 14.445028 32 1 0 4.306290 5.565849 0.436140 33 1 0 5.967371 8.828063 2.423255 34 1 0 0.817144 6.480067 4.671920 35 1 0 -0.478106 10.459451 4.598614 36 1 0 3.666281 8.391698 6.688356 37 1 0 0.375634 4.764106 9.314532 38 1 0 0.129723 5.471899 11.442270 39 1 0 -0.465063 6.421872 13.635039 40 1 0 1.111170 10.231507 12.420765 41 1 0 1.700106 9.271255 10.204405 42 1 0 5.297146 8.175410 4.815664 43 1 0 5.570583 6.422159 4.984049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112251 0.000000 3 F 5.953834 5.270189 0.000000 4 O 2.826489 4.942659 4.194626 0.000000 5 H 3.703295 5.101729 4.277242 0.977936 0.000000 6 N 7.602598 7.052755 3.897197 4.840791 4.145923 7 N 5.592665 6.028993 3.900133 2.769930 1.967383 8 N 5.643798 6.201101 2.868573 2.964409 2.541829 9 N 2.567461 5.643253 5.407091 4.190421 5.146711 10 N 9.355783 11.770551 12.387422 11.734196 12.703511 11 C 6.842166 6.555163 4.342327 4.042415 3.195047 12 C 6.908971 6.812651 2.884158 4.267891 3.794781 13 C 4.692576 6.144588 2.742946 2.420913 2.509735 14 C 3.351292 4.913548 2.964289 1.379840 1.912909 15 C 3.667636 3.697909 2.426223 2.479655 2.926354 16 C 3.523851 2.337929 3.592549 2.812047 3.148292 17 C 4.617836 1.340022 3.980750 4.139320 4.371340 18 C 5.543529 2.408859 3.569429 5.052777 5.326688 19 C 5.744550 3.562577 2.348675 4.833860 5.081965 20 C 5.089453 4.065924 1.350424 3.788190 4.037796 21 C 2.868373 4.858454 3.288624 2.400802 3.209482 22 C 1.744174 4.999315 4.712316 2.897177 3.853339 23 C 1.714776 5.954469 7.091467 4.492179 5.400952 24 C 2.544417 6.146462 6.716270 4.925184 5.887643 25 C 3.990230 7.182968 7.785303 6.380155 7.346531 26 C 4.704320 8.089417 9.119763 7.339844 8.292424 27 C 6.080249 9.177584 10.174712 8.674902 9.634583 28 C 6.766689 9.455625 10.072803 9.149872 10.118664 29 C 6.301426 8.704085 8.889779 8.409583 9.369487 30 C 4.984753 7.548702 7.666222 7.024838 7.983353 31 C 8.200716 10.722281 11.340056 10.581034 11.550204 32 H 7.354834 6.835013 5.306944 4.623997 3.686048 33 H 7.408498 7.280974 2.642601 4.951463 4.633570 34 H 2.936993 2.589582 4.465019 2.443226 2.779181 35 H 6.136106 2.692289 4.500851 6.010126 6.339609 36 H 3.746818 5.601275 3.116897 3.330628 4.068870 37 H 2.446051 6.533552 8.118547 5.261446 6.111880 38 H 4.425859 8.117100 9.443321 7.187492 8.107176 39 H 6.780264 9.957316 11.188820 9.467449 10.414285 40 H 7.129252 9.171235 9.043707 9.033763 9.976887 41 H 4.917609 7.102892 6.743054 6.579456 7.510875 42 H 5.280170 6.503235 2.252753 3.356008 3.545015 43 H 4.721296 6.969851 3.798686 2.592770 2.713651 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191559 6.625311 6.143147 0.000000 10 N 15.696499 14.238034 13.665319 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431799 12 C 1.320307 2.198975 1.342515 7.193074 14.599738 13 C 3.609721 2.430432 1.454067 4.890226 12.328705 14 C 4.486779 2.878878 2.439497 3.775195 11.375811 15 C 4.932727 3.739821 3.278187 3.614381 11.002030 16 C 5.573216 4.243715 4.211433 4.033134 11.154385 17 C 6.168705 5.200770 5.147016 4.821830 11.390772 18 C 6.430745 5.864745 5.509541 5.078078 11.243653 19 C 5.634061 5.317230 4.700942 5.040547 11.475504 20 C 4.720121 4.224946 3.485167 4.550513 11.526655 21 C 5.786142 4.343543 3.762439 2.408758 9.953242 22 C 7.089325 5.400158 5.043944 1.299906 8.874803 23 C 9.189634 7.251916 7.174480 2.307116 7.768519 24 C 9.305714 7.567682 7.248335 1.377382 6.864561 25 C 10.635755 8.980242 8.574618 2.458834 5.389678 26 C 11.809486 10.034752 9.735141 3.739946 4.831830 27 C 13.046385 11.337748 10.970667 4.878393 3.509033 28 C 13.225873 11.690124 11.177759 5.072475 2.596079 29 C 12.198202 10.808179 10.191495 4.224910 3.510808 30 C 10.868738 9.434224 8.851289 2.839338 4.834513 31 C 14.589288 13.099449 12.550524 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585211 16.197258 33 H 2.150605 3.226506 2.129980 7.328416 14.507516 34 H 5.889077 4.236608 4.478617 4.134644 11.247753 35 H 7.478881 6.949313 6.586816 5.461115 10.934922 36 H 6.036510 4.890827 4.041387 2.560455 9.708409 37 H 10.047041 8.027626 8.066675 3.349925 7.732137 38 H 11.843431 9.940645 9.778025 4.093645 5.635823 39 H 13.956290 12.175501 11.873817 5.844469 3.485907 40 H 12.524029 11.290468 10.572943 4.860202 3.488904 41 H 10.093025 8.809667 8.125795 2.463762 5.654390 42 H 3.931488 3.305206 2.068721 4.940669 12.118877 43 H 4.149092 2.781714 2.084867 5.093280 12.399498 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066077 3.617349 1.516418 0.000000 15 C 4.671288 4.121614 2.677686 1.553806 0.000000 16 C 5.078919 5.054115 3.893848 2.587368 1.485177 17 C 5.808362 5.750554 4.987138 3.821165 2.457697 18 C 6.371739 5.878881 5.296744 4.361470 2.818461 19 C 5.794091 4.924891 4.472263 3.852107 2.412325 20 C 4.845212 3.857237 3.147828 2.661543 1.475363 21 C 5.491020 4.794367 2.596848 1.472674 1.574181 22 C 6.620949 6.175799 3.877814 2.617460 2.674383 23 C 8.505671 8.401153 6.079051 4.784818 4.870529 24 C 8.805694 8.377618 6.027106 4.829428 4.734178 25 C 10.207648 9.648537 7.301628 6.183460 5.979939 26 C 11.287380 10.867197 8.477664 7.327541 7.201734 27 C 12.582126 12.060245 9.680667 8.578649 8.381642 28 C 12.898044 12.167764 9.858985 8.844916 8.526647 29 C 11.974360 11.100958 8.875760 7.931912 7.532308 30 C 10.607891 9.796094 7.549408 6.561433 6.196437 31 C 14.299088 13.507589 11.220250 10.243109 9.890437 32 H 1.080202 3.134259 4.461995 4.884999 5.445670 33 H 3.149835 1.080281 2.876447 4.058190 4.417598 34 H 5.159948 5.480444 4.171696 2.768436 2.226750 35 H 7.443087 6.928836 6.316725 5.341896 3.790606 36 H 5.964055 4.894538 2.761018 2.186141 2.209845 37 H 9.275507 9.323653 7.023604 5.725048 5.841747 38 H 11.207808 10.977164 8.574254 7.378784 7.371851 39 H 13.433111 12.999479 10.595732 9.473744 9.323061 40 H 12.410241 11.385729 9.264098 8.416705 7.935232 41 H 9.934273 8.985819 6.838221 5.935284 5.485153 42 H 4.143919 2.666088 1.087416 2.175393 2.895815 43 H 3.893050 3.176950 1.093744 2.118358 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745519 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636848 3.726710 4.044284 3.615650 2.649894 22 C 3.096313 4.133892 4.643009 4.572929 3.880845 23 C 4.720903 5.567081 6.299793 6.603898 6.139705 24 C 4.842322 5.577537 5.999989 6.180763 5.786183 25 C 6.106178 6.669261 6.902886 7.108073 6.858670 26 C 7.185413 7.738180 8.085896 8.398496 8.166551 27 C 8.395165 8.845863 9.060558 9.374159 9.232091 28 C 8.671338 9.023224 9.011961 9.237253 9.179286 29 C 7.811051 8.135656 7.976668 8.089805 8.045888 30 C 6.495213 6.917435 6.854005 6.941775 6.802582 31 C 10.039981 10.321342 10.227095 10.456813 10.465239 32 H 5.615900 6.274316 6.965807 6.538001 5.694143 33 H 5.520073 6.125507 6.004354 4.883154 3.866479 34 H 1.082884 2.109482 3.402505 3.827952 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380940 4.358139 3.684001 2.728039 37 H 5.538265 6.326239 7.149079 7.560652 7.142142 38 H 7.237580 7.865320 8.396911 8.771666 8.476549 39 H 9.261887 9.714694 10.001605 10.371873 10.229785 40 H 8.306377 8.542931 8.202877 8.235162 8.266147 41 H 5.937001 6.333104 6.118813 6.072942 5.935548 42 H 4.305255 5.242186 5.253394 4.230482 2.932720 43 H 4.676237 5.872496 6.281185 5.509592 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096940 4.721641 3.025051 2.507421 1.400788 27 C 7.281526 5.973491 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209630 4.268498 2.793600 29 C 6.486123 5.516508 4.953226 3.763932 2.421399 30 C 5.124793 4.130412 3.771742 2.484810 1.400264 31 C 8.829763 7.726979 6.623925 5.706903 4.232017 32 H 6.321304 7.339927 9.052542 9.476331 10.909268 33 H 4.999060 6.449849 8.782959 8.594986 9.769449 34 H 2.969140 3.077018 4.280067 4.703074 6.054293 35 H 4.841392 5.243123 6.652490 6.263838 6.981046 36 H 1.085548 2.129266 4.483626 3.906539 4.937327 37 H 4.931063 3.482312 1.080016 2.211309 2.944225 38 H 6.291856 4.839877 2.725614 2.734131 2.161298 39 H 8.227171 6.869160 5.071899 4.655412 3.406644 40 H 6.949096 6.155186 5.896397 4.634514 3.406246 41 H 4.466433 3.729715 4.035394 2.673208 2.145416 42 H 2.752652 4.145293 6.481076 6.199357 7.341290 43 H 3.076890 4.101363 6.080547 6.111893 7.380169 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399742 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926645 13.249837 13.639908 12.770320 11.392986 33 H 11.046708 12.169658 12.156917 11.016206 9.767010 34 H 6.987732 8.268396 8.716412 7.998915 6.666718 35 H 8.113788 8.972439 8.842460 7.824552 6.827691 36 H 6.255977 7.319335 7.302884 6.216858 4.927136 37 H 2.915001 4.248628 5.283831 5.309262 4.310818 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395477 2.149288 1.083499 42 H 8.599509 9.712801 9.737408 8.652845 7.386901 43 H 8.469153 9.681044 9.932955 9.029722 7.719416 31 32 33 34 35 31 C 0.000000 32 H 15.055165 0.000000 33 H 13.448023 4.165316 0.000000 34 H 10.114862 5.563431 6.090519 0.000000 35 H 9.972456 8.010242 6.995554 4.185516 0.000000 36 H 8.621948 6.890953 4.865852 3.979690 5.081198 37 H 6.626603 9.742622 9.760787 4.969235 7.443501 38 H 4.587934 11.772316 11.255425 6.879432 8.490038 39 H 2.672046 14.060922 13.148006 9.054554 9.897433 40 H 2.673184 13.251732 11.202792 8.614195 7.985224 41 H 4.603185 10.767601 8.885509 6.259293 6.130359 42 H 11.044848 5.193441 2.568809 4.792210 6.214298 43 H 11.292358 4.797413 3.536026 4.764028 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605464 2.255818 0.000000 39 H 8.318932 4.703376 2.462612 0.000000 40 H 6.540184 6.331048 4.957273 4.297940 0.000000 41 H 4.123356 4.781265 4.293427 4.957438 2.486198 42 H 2.492685 7.489865 8.827408 10.679856 8.921182 43 H 3.226471 6.963456 8.497916 10.548396 9.471127 41 42 43 41 H 0.000000 42 H 6.571005 0.000000 43 H 7.095778 1.782416 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): 0.3255873 0.0636694 0.0617263 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 2864.6321136610 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000028 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1499. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2108 1827. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2470. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3299 2681. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001638 -0.000000393 0.000000001 2 9 -0.000000602 -0.000002209 0.000000410 3 9 -0.000001760 0.000001345 -0.000000138 4 8 0.000001146 0.000000759 -0.000000186 5 1 0.000001213 0.000000905 -0.000000212 6 7 -0.000000539 0.000002440 -0.000000364 7 7 0.000000584 0.000001754 -0.000000353 8 7 -0.000000057 0.000002155 -0.000000340 9 7 0.000000247 -0.000000134 -0.000000092 10 7 -0.000000260 -0.000002107 0.000000348 11 6 0.000000266 0.000001958 -0.000000330 12 6 -0.000000781 0.000002549 -0.000000389 13 6 -0.000000010 0.000002038 -0.000000335 14 6 0.000000254 0.000001042 -0.000000159 15 6 -0.000000530 0.000000173 -0.000000019 16 6 -0.000000279 -0.000000673 0.000000100 17 6 -0.000000893 -0.000001292 0.000000270 18 6 -0.000001914 -0.000001276 0.000000333 19 6 -0.000002271 -0.000000139 0.000000124 20 6 -0.000001510 0.000000374 0.000000070 21 6 -0.000000104 0.000000630 -0.000000075 22 6 0.000000543 0.000000073 -0.000000022 23 6 0.000001670 -0.000000994 0.000000016 24 6 0.000000863 -0.000000722 0.000000062 25 6 0.000000635 -0.000000992 0.000000146 26 6 0.000001249 -0.000001492 0.000000259 27 6 0.000001098 -0.000001543 0.000000289 28 6 0.000000151 -0.000001551 0.000000313 29 6 -0.000000591 -0.000001213 0.000000393 30 6 -0.000000257 -0.000000749 0.000000214 31 6 0.000000000 -0.000001980 0.000000057 32 1 0.000000675 0.000001771 -0.000000335 33 1 -0.000001401 0.000002875 -0.000000392 34 1 0.000000529 -0.000000865 0.000000112 35 1 -0.000002265 -0.000001796 0.000000412 36 1 -0.000000602 0.000001078 -0.000000157 37 1 0.000002275 -0.000001373 0.000000115 38 1 0.000002004 -0.000001631 0.000000131 39 1 0.000001608 -0.000002109 0.000000206 40 1 -0.000001200 -0.000001010 0.000000206 41 1 -0.000000770 -0.000000463 0.000000103 42 1 -0.000000655 0.000002306 -0.000000342 43 1 0.000000605 0.000002480 -0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002875 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 0.000000302 RMS 0.000000046 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 47 DE= -7.28D-12 DEPred=-3.20D-11 R= 2.28D-01 Trust test= 2.28D-01 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00225 0.00228 0.00433 0.01034 0.01132 Eigenvalues --- 0.01346 0.01524 0.01555 0.01754 0.01791 Eigenvalues --- 0.01800 0.01895 0.01899 0.02042 0.02079 Eigenvalues --- 0.02098 0.02145 0.02151 0.02182 0.02188 Eigenvalues --- 0.02205 0.02218 0.02223 0.02357 0.02390 Eigenvalues --- 0.02498 0.02514 0.02556 0.02583 0.02642 Eigenvalues --- 0.03088 0.03331 0.04611 0.05329 0.05713 Eigenvalues --- 0.05876 0.06061 0.06369 0.07072 0.07615 Eigenvalues --- 0.08273 0.09000 0.09186 0.10997 0.12838 Eigenvalues --- 0.13005 0.14260 0.15729 0.15904 0.15952 Eigenvalues --- 0.15994 0.16002 0.16007 0.16033 0.16108 Eigenvalues --- 0.16529 0.17197 0.17788 0.20340 0.20965 Eigenvalues --- 0.21982 0.22263 0.22659 0.22921 0.23495 Eigenvalues --- 0.23779 0.23991 0.24337 0.24614 0.24826 Eigenvalues --- 0.25012 0.25316 0.25961 0.26195 0.28017 Eigenvalues --- 0.29372 0.29891 0.30848 0.31419 0.32940 Eigenvalues --- 0.33244 0.33563 0.34314 0.34428 0.34810 Eigenvalues --- 0.34992 0.35126 0.35231 0.35294 0.35392 Eigenvalues --- 0.35423 0.35455 0.35577 0.35682 0.35894 Eigenvalues --- 0.35949 0.36164 0.37345 0.40038 0.42030 Eigenvalues --- 0.42481 0.43607 0.45758 0.46001 0.46177 Eigenvalues --- 0.46710 0.47741 0.48521 0.48885 0.49300 Eigenvalues --- 0.50520 0.50982 0.51901 0.52401 0.53749 Eigenvalues --- 0.54857 0.55888 0.56837 0.58655 0.61968 Eigenvalues --- 0.64758 0.67131 1.29696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-3.60366362D-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= 2.24952571D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 -0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 -0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 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0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 -0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 -0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 -0.00000 0.00000 0.00000 0.00000 1.90259 A18 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01183 A23 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 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Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.362943D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582916 5.331196 7.264151 2 9 0 -1.126013 7.964879 3.820251 3 9 0 3.877062 9.621372 3.832030 4 8 0 3.100085 5.639932 4.899426 5 1 0 3.275096 5.388971 3.970583 6 7 0 5.296559 7.400566 0.961286 7 7 0 4.416025 5.999755 2.488754 8 7 0 4.967719 7.072072 3.097026 9 7 0 2.037255 7.549117 8.475043 10 7 0 -0.334699 9.377325 15.478911 11 6 0 4.635393 6.244804 1.209157 12 6 0 5.483608 7.895723 2.170849 13 6 0 4.926134 7.189538 4.545744 14 6 0 3.519089 6.945290 5.055737 15 6 0 2.407024 8.020736 4.910694 16 6 0 1.047492 7.532767 4.565280 17 6 0 0.103299 8.392282 4.139278 18 6 0 0.339727 9.824160 4.264416 19 6 0 1.628828 10.191326 4.201991 20 6 0 2.656103 9.361240 4.347041 21 6 0 3.043504 7.598262 6.287084 22 6 0 2.260663 6.935968 7.350812 23 6 0 0.956814 5.544702 8.846196 24 6 0 1.298784 6.773330 9.341067 25 6 0 0.947370 7.316160 10.666788 26 6 0 0.338529 6.517235 11.643129 27 6 0 0.005091 7.043021 12.881051 28 6 0 0.283821 8.385925 13.160683 29 6 0 0.897088 9.192505 12.196486 30 6 0 1.225147 8.656905 10.960020 31 6 0 -0.058801 8.935579 14.445024 32 1 0 4.306295 5.565852 0.436140 33 1 0 5.967374 8.828070 2.423251 34 1 0 0.817149 6.480053 4.671925 35 1 0 -0.478124 10.459431 4.598628 36 1 0 3.666280 8.391702 6.688354 37 1 0 0.375649 4.764100 9.314535 38 1 0 0.129646 5.471923 11.442241 39 1 0 -0.465139 6.421898 13.635009 40 1 0 1.111245 10.231488 12.420791 41 1 0 1.700180 9.271234 10.204431 42 1 0 5.297139 8.175426 4.815658 43 1 0 5.570591 6.422178 4.984049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112244 0.000000 3 F 5.953837 5.270187 0.000000 4 O 2.826490 4.942662 4.194627 0.000000 5 H 3.703296 5.101731 4.277239 0.977936 0.000000 6 N 7.602601 7.052770 3.897194 4.840793 4.145925 7 N 5.592665 6.028995 3.900125 2.769929 1.967382 8 N 5.643800 6.201108 2.868570 2.964410 2.541830 9 N 2.567460 5.643245 5.407097 4.190422 5.146711 10 N 9.355784 11.770537 12.387427 11.734197 12.703512 11 C 6.842167 6.555171 4.342319 4.042415 3.195048 12 C 6.908974 6.812665 2.884160 4.267893 3.794782 13 C 4.692577 6.144590 2.742947 2.420914 2.509736 14 C 3.351292 4.913549 2.964291 1.379840 1.912908 15 C 3.667634 3.697910 2.426224 2.479655 2.926354 16 C 3.523847 2.337929 3.592547 2.812049 3.148293 17 C 4.617829 1.340022 3.980748 4.139322 4.371342 18 C 5.543523 2.408859 3.569429 5.052779 5.326690 19 C 5.744545 3.562575 2.348675 4.833859 5.081964 20 C 5.089452 4.065924 1.350424 3.788190 4.037795 21 C 2.868373 4.858452 3.288630 2.400803 3.209482 22 C 1.744174 4.999309 4.712321 2.897177 3.853339 23 C 1.714776 5.954457 7.091471 4.492180 5.400953 24 C 2.544417 6.146450 6.716275 4.925186 5.887644 25 C 3.990230 7.182954 7.785308 6.380156 7.346532 26 C 4.704320 8.089374 9.119767 7.339849 8.292428 27 C 6.080250 9.177544 10.174716 8.674906 9.634586 28 C 6.766690 9.455611 10.072809 9.149874 10.118665 29 C 6.301428 8.704098 8.889787 8.409582 9.369486 30 C 4.984754 7.548719 7.666231 7.024836 7.983352 31 C 8.200716 10.722267 11.340061 10.581035 11.550204 32 H 7.354834 6.835020 5.306934 4.623997 3.686047 33 H 7.408503 7.280992 2.642610 4.951466 4.633573 34 H 2.936990 2.589582 4.465017 2.443227 2.779181 35 H 6.136098 2.692290 4.500851 6.010127 6.339611 36 H 3.746818 5.601274 3.116906 3.330628 4.068869 37 H 2.446051 6.533540 8.118550 5.261447 6.111880 38 H 4.425860 8.117034 9.443324 7.187501 8.107183 39 H 6.780264 9.957260 11.188822 9.467455 10.414289 40 H 7.129254 9.171266 9.043716 9.033759 9.976884 41 H 4.917611 7.102936 6.743064 6.579451 7.510872 42 H 5.280171 6.503234 2.252755 3.356008 3.545016 43 H 4.721298 6.969853 3.798688 2.592772 2.713655 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191561 6.625309 6.143147 0.000000 10 N 15.696499 14.238032 13.665318 7.617262 0.000000 11 C 1.354387 1.321188 2.087788 7.825896 15.431798 12 C 1.320307 2.198975 1.342515 7.193077 14.599739 13 C 3.609721 2.430433 1.454067 4.890226 12.328703 14 C 4.486781 2.878876 2.439498 3.775195 11.375810 15 C 4.932733 3.739819 3.278188 3.614379 11.002027 16 C 5.573224 4.243714 4.211437 4.033130 11.154380 17 C 6.168718 5.200771 5.147022 4.821822 11.390761 18 C 6.430759 5.864746 5.509546 5.078070 11.243639 19 C 5.634071 5.317228 4.700946 5.040540 11.475494 20 C 4.720126 4.224942 3.485168 4.550513 11.526652 21 C 5.786144 4.343541 3.762440 2.408758 9.953241 22 C 7.089328 5.400157 5.043945 1.299906 8.874802 23 C 9.189637 7.251916 7.174481 2.307116 7.768520 24 C 9.305716 7.567681 7.248336 1.377382 6.864560 25 C 10.635758 8.980241 8.574619 2.458834 5.389678 26 C 11.809492 10.034756 9.735149 3.739949 4.831830 27 C 13.046389 11.337750 10.970673 4.878395 3.509033 28 C 13.225874 11.690123 11.177759 5.072474 2.596079 29 C 12.198201 10.808174 10.191489 4.224908 3.510808 30 C 10.868738 9.434219 8.851283 2.839335 4.834512 31 C 14.589289 13.099448 12.550523 6.477376 1.157662 32 H 2.150017 2.100842 3.128337 8.585210 16.197256 33 H 2.150605 3.226506 2.129980 7.328420 14.507518 34 H 5.889083 4.236606 4.478619 4.134642 11.247751 35 H 7.478895 6.949314 6.586822 5.461103 10.934902 36 H 6.036512 4.890825 4.041387 2.560455 9.708408 37 H 10.047043 8.027625 8.066676 3.349926 7.732139 38 H 11.843440 9.940653 9.778039 4.093650 5.635822 39 H 13.956296 12.175507 11.873827 5.844471 3.485906 40 H 12.524026 11.290460 10.572932 4.860199 3.488904 41 H 10.093021 8.809658 8.125783 2.463756 5.654390 42 H 3.931488 3.305206 2.068721 4.940668 12.118875 43 H 4.149091 2.781719 2.084867 5.093279 12.399495 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539607 0.000000 14 C 4.066077 3.617352 1.516418 0.000000 15 C 4.671289 4.121620 2.677685 1.553806 0.000000 16 C 5.078922 5.054124 3.893849 2.587368 1.485177 17 C 5.808369 5.750567 4.987139 3.821166 2.457698 18 C 6.371745 5.878895 5.296745 4.361470 2.818461 19 C 5.794094 4.924902 4.472262 3.852105 2.412324 20 C 4.845211 3.857245 3.147827 2.661543 1.475363 21 C 5.491020 4.794370 2.596847 1.472674 1.574180 22 C 6.620950 6.175802 3.877814 2.617460 2.674382 23 C 8.505672 8.401157 6.079052 4.784818 4.870527 24 C 8.805694 8.377622 6.027107 4.829429 4.734176 25 C 10.207649 9.648541 7.301629 6.183461 5.979936 26 C 11.287383 10.867205 8.477675 7.327546 7.201726 27 C 12.582128 12.060253 9.680676 8.578653 8.381635 28 C 12.898044 12.167766 9.858985 8.844916 8.526644 29 C 11.974358 11.100956 8.875750 7.931908 7.532311 30 C 10.607890 9.796092 7.549397 6.561429 6.196441 31 C 14.299087 13.507590 11.220249 10.243108 9.890434 32 H 1.080202 3.134259 4.461995 4.884998 5.445670 33 H 3.149835 1.080281 2.876447 4.058194 4.417608 34 H 5.159951 5.480452 4.171697 2.768436 2.226750 35 H 7.443094 6.928850 6.316724 5.341896 3.790606 36 H 5.964055 4.894541 2.761016 2.186141 2.209846 37 H 9.275508 9.323656 7.023605 5.725048 5.841745 38 H 11.207815 10.977178 8.574274 7.378792 7.371839 39 H 13.433115 12.999489 10.595746 9.473749 9.323051 40 H 12.410237 11.385722 9.264081 8.416699 7.935239 41 H 9.934269 8.985812 6.838200 5.935276 5.485164 42 H 4.143918 2.666087 1.087416 2.175392 2.895812 43 H 3.893053 3.176947 1.093744 2.118359 3.545268 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745517 2.359604 1.341823 0.000000 20 C 2.445112 2.738404 2.363624 1.328674 0.000000 21 C 2.636848 3.726708 4.044282 3.615647 2.649895 22 C 3.096311 4.133887 4.643004 4.572925 3.880845 23 C 4.720897 5.567071 6.299782 6.603889 6.139702 24 C 4.842317 5.577526 5.999978 6.180754 5.786181 25 C 6.106172 6.669249 6.902873 7.108063 6.858668 26 C 7.185393 7.738146 8.085861 8.398472 8.166542 27 C 8.395147 8.845832 9.060525 9.374136 9.232082 28 C 8.671333 9.023213 9.011947 9.237243 9.179283 29 C 7.811059 8.135666 7.976677 8.089810 8.045893 30 C 6.495224 6.917448 6.854017 6.941783 6.802589 31 C 10.039975 10.321330 10.227081 10.456802 10.465236 32 H 5.615902 6.274321 6.965812 6.538002 5.694141 33 H 5.520086 6.125524 6.004373 4.883171 3.866491 34 H 1.082884 2.109482 3.402505 3.827950 3.433444 35 H 3.300603 2.195942 1.088185 2.160659 3.330570 36 H 3.478974 4.380939 4.358137 3.683999 2.728041 37 H 5.538259 6.326229 7.149070 7.560645 7.142140 38 H 7.237548 7.865269 8.396860 8.771632 8.476535 39 H 9.261860 9.714651 10.001560 10.371842 10.229772 40 H 8.306395 8.542955 8.202902 8.235179 8.266157 41 H 5.937027 6.333141 6.118851 6.072968 5.935564 42 H 4.305253 5.242184 5.253392 4.230478 2.932717 43 H 4.676238 5.872498 6.281185 5.509590 4.187852 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540218 1.475023 0.000000 26 C 6.096944 4.721643 3.025050 2.507421 1.400789 27 C 7.281528 5.973492 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209631 4.268498 2.793600 29 C 6.486119 5.516507 4.953228 3.763932 2.421399 30 C 5.124790 4.130411 3.771744 2.484811 1.400264 31 C 8.829762 7.726979 6.623926 5.706903 4.232017 32 H 6.321303 7.339926 9.052542 9.476331 10.909267 33 H 4.999065 6.449854 8.782964 8.594991 9.769453 34 H 2.969140 3.077016 4.280062 4.703071 6.054289 35 H 4.841388 5.243116 6.652477 6.263823 6.981028 36 H 1.085548 2.129266 4.483626 3.906539 4.937327 37 H 4.931063 3.482312 1.080016 2.211309 2.944226 38 H 6.291862 4.839881 2.725610 2.734132 2.161299 39 H 8.227175 6.869162 5.071898 4.655413 3.406644 40 H 6.949091 6.155184 5.896400 4.634514 3.406246 41 H 4.466427 3.729712 4.035398 2.673208 2.145416 42 H 2.752650 4.145292 6.481077 6.199358 7.341291 43 H 3.076888 4.101363 6.080550 6.111894 7.380170 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722482 2.455987 1.438417 2.456758 3.724438 32 H 11.926646 13.249837 13.639908 12.770318 11.392985 33 H 11.046719 12.169668 12.156920 11.016204 9.767008 34 H 6.987714 8.268381 8.716409 7.998925 6.666729 35 H 8.113743 8.972396 8.842441 7.824561 6.827704 36 H 6.255984 7.319340 7.302883 6.216850 4.927128 37 H 2.914998 4.248627 5.283834 5.309267 4.310823 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406132 2.153641 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149288 1.083499 42 H 8.599521 9.712810 9.737407 8.652833 7.386888 43 H 8.469170 9.681058 9.932954 9.029706 7.719398 31 32 33 34 35 31 C 0.000000 32 H 15.055163 0.000000 33 H 13.448025 4.165316 0.000000 34 H 10.114859 5.563432 6.090529 0.000000 35 H 9.972436 8.010248 6.995573 4.185517 0.000000 36 H 8.621946 6.890952 4.865856 3.979691 5.081194 37 H 6.626606 9.742622 9.760791 4.969230 7.443488 38 H 4.587933 11.772318 11.255442 6.879402 8.489974 39 H 2.672046 14.060922 13.148019 9.054530 9.897375 40 H 2.673183 13.251730 11.202784 8.614213 7.985254 41 H 4.603184 10.767600 8.885500 6.259318 6.130404 42 H 11.044845 5.193441 2.568808 4.792208 6.214293 43 H 11.292355 4.797417 3.536020 4.764030 7.282507 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605478 2.255807 0.000000 39 H 8.318940 4.703373 2.462611 0.000000 40 H 6.540171 6.331055 4.957273 4.297940 0.000000 41 H 4.123339 4.781272 4.293427 4.957437 2.486198 42 H 2.492683 7.489866 8.827430 10.679871 8.921162 43 H 3.226466 6.963458 8.497948 10.548419 9.471100 41 42 43 41 H 0.000000 42 H 6.570981 0.000000 43 H 7.095745 1.782416 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): 0.3255874 0.0636694 0.0617264 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 2864.6322215922 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000035 -0.000027 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2642 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2302. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3330 3251. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001597 -0.000000412 -0.000000031 2 9 -0.000000732 -0.000002251 0.000000354 3 9 -0.000001908 0.000001302 -0.000000017 4 8 0.000001118 0.000000743 -0.000000225 5 1 0.000001210 0.000000896 -0.000000179 6 7 -0.000000466 0.000002475 -0.000000418 7 7 0.000000664 0.000001794 -0.000000372 8 7 -0.000000062 0.000002181 -0.000000357 9 7 0.000000202 -0.000000257 0.000000075 10 7 -0.000000268 -0.000002099 0.000000358 11 6 0.000000150 0.000001829 -0.000000213 12 6 -0.000000864 0.000002552 -0.000000235 13 6 0.000000005 0.000002042 -0.000000404 14 6 0.000000308 0.000001186 -0.000000210 15 6 -0.000000549 0.000000258 -0.000000222 16 6 -0.000000173 -0.000000690 0.000000199 17 6 -0.000000912 -0.000001392 0.000000324 18 6 -0.000001777 -0.000001346 0.000000283 19 6 -0.000001844 -0.000000109 0.000000079 20 6 -0.000001703 0.000000405 -0.000000003 21 6 -0.000000083 0.000000570 0.000000011 22 6 0.000000570 0.000000102 -0.000000086 23 6 0.000001748 -0.000000791 0.000000069 24 6 0.000000757 -0.000000741 0.000000140 25 6 0.000000657 -0.000001011 0.000000152 26 6 0.000001405 -0.000001400 -0.000000003 27 6 0.000001146 -0.000001783 0.000000272 28 6 0.000000162 -0.000001654 0.000000178 29 6 -0.000000541 -0.000001034 0.000000149 30 6 -0.000000316 -0.000001004 0.000000075 31 6 -0.000000109 -0.000001797 0.000000500 32 1 0.000000686 0.000001767 -0.000000393 33 1 -0.000001423 0.000002906 -0.000000401 34 1 0.000000511 -0.000000876 0.000000092 35 1 -0.000002400 -0.000001697 0.000000464 36 1 -0.000000606 0.000001136 -0.000000152 37 1 0.000002295 -0.000001375 0.000000116 38 1 0.000002061 -0.000001642 0.000000190 39 1 0.000001642 -0.000002154 0.000000305 40 1 -0.000001265 -0.000000917 0.000000227 41 1 -0.000000855 -0.000000429 0.000000096 42 1 -0.000000650 0.000002276 -0.000000332 43 1 0.000000609 0.000002441 -0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002906 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 0.000000290 RMS 0.000000075 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 48 DE= 4.37D-11 DEPred=-1.36D-11 R=-3.20D+00 Trust test=-3.20D+00 RLast= 8.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 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 0 1 0 Eigenvalues --- 0.00143 0.00242 0.00461 0.01071 0.01127 Eigenvalues --- 0.01364 0.01536 0.01553 0.01760 0.01791 Eigenvalues --- 0.01799 0.01898 0.01902 0.02043 0.02080 Eigenvalues --- 0.02098 0.02145 0.02151 0.02182 0.02188 Eigenvalues --- 0.02205 0.02218 0.02228 0.02357 0.02400 Eigenvalues --- 0.02495 0.02514 0.02556 0.02583 0.02642 Eigenvalues --- 0.03094 0.03333 0.04595 0.05335 0.05717 Eigenvalues --- 0.05878 0.06109 0.06405 0.07094 0.07631 Eigenvalues --- 0.08282 0.09001 0.09199 0.11098 0.12833 Eigenvalues --- 0.13099 0.14441 0.15731 0.15903 0.15952 Eigenvalues --- 0.15994 0.16002 0.16007 0.16039 0.16107 Eigenvalues --- 0.16533 0.17206 0.17798 0.20343 0.21000 Eigenvalues --- 0.21988 0.22269 0.22699 0.22922 0.23499 Eigenvalues --- 0.23780 0.24012 0.24336 0.24607 0.24864 Eigenvalues --- 0.25012 0.25313 0.25975 0.26197 0.28059 Eigenvalues --- 0.29367 0.29889 0.30902 0.31458 0.32910 Eigenvalues --- 0.33239 0.33544 0.34316 0.34432 0.34830 Eigenvalues --- 0.34996 0.35126 0.35229 0.35295 0.35393 Eigenvalues --- 0.35424 0.35458 0.35578 0.35683 0.35896 Eigenvalues --- 0.35952 0.36173 0.37326 0.40161 0.42056 Eigenvalues --- 0.42481 0.43640 0.45760 0.46059 0.46230 Eigenvalues --- 0.46738 0.47746 0.48528 0.48900 0.49402 Eigenvalues --- 0.50630 0.50986 0.51918 0.52394 0.53848 Eigenvalues --- 0.54884 0.55903 0.56838 0.58703 0.61994 Eigenvalues --- 0.64780 0.67134 1.29708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.25739286D-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: 0.33492 0.66508 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 -0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 -0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 0.00000 0.00000 -0.00000 0.00000 2.45647 R14 2.60288 0.00000 -0.00000 0.00000 -0.00000 2.60288 R15 2.18766 -0.00000 -0.00000 0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 -0.00000 -0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 -0.00000 -0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 0.00000 -0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 -0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 -0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 0.00000 0.00000 -0.00000 0.00000 2.04635 R28 2.75267 0.00000 -0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 0.00000 0.00000 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D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.064745D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582907 5.331199 7.264149 2 9 0 -1.126008 7.964894 3.820238 3 9 0 3.877075 9.621372 3.832041 4 8 0 3.100077 5.639932 4.899425 5 1 0 3.275090 5.388971 3.970583 6 7 0 5.296556 7.400563 0.961288 7 7 0 4.416024 5.999750 2.488755 8 7 0 4.967718 7.072066 3.097028 9 7 0 2.037252 7.549117 8.475043 10 7 0 -0.334696 9.377321 15.478915 11 6 0 4.635392 6.244800 1.209159 12 6 0 5.483606 7.895719 2.170852 13 6 0 4.926133 7.189530 4.545746 14 6 0 3.519087 6.945289 5.055738 15 6 0 2.407025 8.020739 4.910693 16 6 0 1.047492 7.532775 4.565276 17 6 0 0.103304 8.392293 4.139269 18 6 0 0.339738 9.824169 4.264408 19 6 0 1.628840 10.191333 4.201988 20 6 0 2.656111 9.361242 4.347043 21 6 0 3.043502 7.598261 6.287085 22 6 0 2.260658 6.935969 7.350812 23 6 0 0.956807 5.544705 8.846195 24 6 0 1.298781 6.773331 9.341067 25 6 0 0.947369 7.316160 10.666789 26 6 0 0.338556 6.517226 11.643140 27 6 0 0.005118 7.043011 12.881063 28 6 0 0.283822 8.385922 13.160685 29 6 0 0.897062 9.192511 12.196478 30 6 0 1.225121 8.656911 10.960011 31 6 0 -0.058799 8.935575 14.445027 32 1 0 4.306293 5.565849 0.436141 33 1 0 5.967370 8.828067 2.423254 34 1 0 0.817145 6.480062 4.671921 35 1 0 -0.478113 10.459444 4.598615 36 1 0 3.666279 8.391700 6.688355 37 1 0 0.375639 4.764104 9.314533 38 1 0 0.129695 5.471908 11.442260 39 1 0 -0.465089 6.421881 13.635029 40 1 0 1.111198 10.231499 12.420775 41 1 0 1.700132 9.271248 10.204415 42 1 0 5.297144 8.175415 4.815663 43 1 0 5.570585 6.422166 4.984049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112249 0.000000 3 F 5.953835 5.270189 0.000000 4 O 2.826489 4.942660 4.194626 0.000000 5 H 3.703295 5.101729 4.277242 0.977936 0.000000 6 N 7.602599 7.052758 3.897197 4.840791 4.145924 7 N 5.592665 6.028993 3.900132 2.769930 1.967383 8 N 5.643798 6.201102 2.868572 2.964410 2.541830 9 N 2.567460 5.643252 5.407093 4.190421 5.146711 10 N 9.355783 11.770551 12.387423 11.734196 12.703511 11 C 6.842166 6.555164 4.342326 4.042415 3.195047 12 C 6.908972 6.812654 2.884158 4.267891 3.794781 13 C 4.692576 6.144588 2.742946 2.420914 2.509735 14 C 3.351292 4.913549 2.964289 1.379840 1.912909 15 C 3.667635 3.697909 2.426224 2.479655 2.926354 16 C 3.523850 2.337929 3.592549 2.812048 3.148292 17 C 4.617834 1.340022 3.980750 4.139320 4.371341 18 C 5.543527 2.408859 3.569429 5.052777 5.326688 19 C 5.744549 3.562576 2.348675 4.833860 5.081965 20 C 5.089452 4.065924 1.350424 3.788190 4.037796 21 C 2.868373 4.858453 3.288625 2.400802 3.209482 22 C 1.744174 4.999314 4.712317 2.897177 3.853339 23 C 1.714776 5.954467 7.091468 4.492179 5.400952 24 C 2.544417 6.146461 6.716271 4.925185 5.887643 25 C 3.990230 7.182967 7.785304 6.380155 7.346531 26 C 4.704320 8.089406 9.119764 7.339845 8.292425 27 C 6.080250 9.177574 10.174713 8.674903 9.634584 28 C 6.766690 9.455624 10.072804 9.149872 10.118664 29 C 6.301427 8.704094 8.889781 8.409582 9.369487 30 C 4.984754 7.548712 7.666225 7.024837 7.983352 31 C 8.200716 10.722281 11.340057 10.581034 11.550203 32 H 7.354834 6.835015 5.306942 4.623997 3.686048 33 H 7.408499 7.280978 2.642603 4.951463 4.633571 34 H 2.936992 2.589582 4.465019 2.443226 2.779181 35 H 6.136104 2.692289 4.500851 6.010127 6.339610 36 H 3.746818 5.601275 3.116898 3.330628 4.068869 37 H 2.446051 6.533550 8.118548 5.261446 6.111880 38 H 4.425859 8.117080 9.443322 7.187495 8.107178 39 H 6.780264 9.957300 11.188820 9.467451 10.414286 40 H 7.129253 9.171251 9.043710 9.033761 9.976886 41 H 4.917610 7.102911 6.743057 6.579454 7.510874 42 H 5.280171 6.503235 2.252753 3.356008 3.545015 43 H 4.721297 6.969851 3.798687 2.592771 2.713652 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191559 6.625310 6.143147 0.000000 10 N 15.696498 14.238033 13.665318 7.617262 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431798 12 C 1.320307 2.198975 1.342515 7.193074 14.599737 13 C 3.609721 2.430432 1.454067 4.890226 12.328704 14 C 4.486779 2.878878 2.439497 3.775194 11.375810 15 C 4.932728 3.739821 3.278187 3.614381 11.002029 16 C 5.573217 4.243714 4.211434 4.033134 11.154385 17 C 6.168708 5.200770 5.147017 4.821829 11.390772 18 C 6.430748 5.864745 5.509542 5.078077 11.243652 19 C 5.634063 5.317229 4.700943 5.040546 11.475503 20 C 4.720122 4.224945 3.485167 4.550513 11.526655 21 C 5.786142 4.343542 3.762439 2.408758 9.953242 22 C 7.089325 5.400158 5.043944 1.299906 8.874803 23 C 9.189635 7.251916 7.174480 2.307116 7.768520 24 C 9.305714 7.567682 7.248335 1.377382 6.864560 25 C 10.635756 8.980242 8.574618 2.458834 5.389678 26 C 11.809488 10.034754 9.735143 3.739947 4.831830 27 C 13.046386 11.337749 10.970669 4.878394 3.509033 28 C 13.225873 11.690124 11.177759 5.072475 2.596079 29 C 12.198202 10.808178 10.191493 4.224909 3.510808 30 C 10.868738 9.434222 8.851287 2.839337 4.834512 31 C 14.589288 13.099449 12.550523 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585211 16.197257 33 H 2.150605 3.226506 2.129980 7.328416 14.507515 34 H 5.889078 4.236607 4.478617 4.134644 11.247754 35 H 7.478884 6.949313 6.586817 5.461113 10.934920 36 H 6.036510 4.890827 4.041387 2.560455 9.708408 37 H 10.047041 8.027626 8.066675 3.349926 7.732138 38 H 11.843434 9.940648 9.778030 4.093647 5.635822 39 H 13.956292 12.175503 11.873820 5.844470 3.485906 40 H 12.524028 11.290465 10.572938 4.860201 3.488904 41 H 10.093023 8.809664 8.125790 2.463760 5.654390 42 H 3.931488 3.305206 2.068721 4.940668 12.118875 43 H 4.149091 2.781715 2.084867 5.093280 12.399496 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539607 0.000000 14 C 4.066077 3.617350 1.516418 0.000000 15 C 4.671288 4.121615 2.677686 1.553806 0.000000 16 C 5.078919 5.054117 3.893848 2.587368 1.485177 17 C 5.808363 5.750556 4.987138 3.821165 2.457697 18 C 6.371740 5.878884 5.296744 4.361470 2.818461 19 C 5.794091 4.924893 4.472262 3.852106 2.412325 20 C 4.845212 3.857239 3.147828 2.661543 1.475363 21 C 5.491020 4.794367 2.596848 1.472674 1.574180 22 C 6.620949 6.175799 3.877814 2.617460 2.674383 23 C 8.505671 8.401154 6.079051 4.784818 4.870529 24 C 8.805694 8.377619 6.027106 4.829428 4.734178 25 C 10.207649 9.648538 7.301628 6.183460 5.979939 26 C 11.287381 10.867199 8.477668 7.327543 7.201732 27 C 12.582127 12.060247 9.680669 8.578650 8.381641 28 C 12.898044 12.167764 9.858984 8.844916 8.526647 29 C 11.974360 11.100957 8.875756 7.931910 7.532310 30 C 10.607891 9.796093 7.549404 6.561431 6.196439 31 C 14.299088 13.507588 11.220249 10.243108 9.890437 32 H 1.080202 3.134259 4.461995 4.884999 5.445670 33 H 3.149835 1.080281 2.876447 4.058191 4.417600 34 H 5.159949 5.480446 4.171696 2.768436 2.226750 35 H 7.443088 6.928838 6.316724 5.341896 3.790606 36 H 5.964055 4.894539 2.761018 2.186141 2.209845 37 H 9.275507 9.323654 7.023604 5.725047 5.841747 38 H 11.207810 10.977168 8.574260 7.378787 7.371847 39 H 13.433112 12.999482 10.595736 9.473746 9.323058 40 H 12.410240 11.385726 9.264091 8.416703 7.935235 41 H 9.934272 8.985816 6.838213 5.935281 5.485158 42 H 4.143918 2.666088 1.087416 2.175393 2.895814 43 H 3.893051 3.176949 1.093744 2.118359 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745519 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328674 0.000000 21 C 2.636848 3.726709 4.044284 3.615649 2.649894 22 C 3.096313 4.133891 4.643008 4.572929 3.880845 23 C 4.720902 5.567079 6.299791 6.603896 6.139704 24 C 4.842322 5.577535 5.999987 6.180762 5.786183 25 C 6.106178 6.669259 6.902884 7.108072 6.858670 26 C 7.185408 7.738171 8.085886 8.398490 8.166549 27 C 8.395161 8.845855 9.060550 9.374154 9.232089 28 C 8.671338 9.023224 9.011960 9.237253 9.179286 29 C 7.811056 8.135663 7.976675 8.089810 8.045891 30 C 6.495219 6.917443 6.854013 6.941781 6.802586 31 C 10.039981 10.321341 10.227094 10.456812 10.465239 32 H 5.615900 6.274317 6.965808 6.538001 5.694143 33 H 5.520076 6.125510 6.004358 4.883157 3.866481 34 H 1.082884 2.109482 3.402505 3.827952 3.433445 35 H 3.300602 2.195942 1.088185 2.160659 3.330569 36 H 3.478975 4.380940 4.358138 3.684000 2.728039 37 H 5.538264 6.326237 7.149078 7.560651 7.142142 38 H 7.237571 7.865304 8.396896 8.771656 8.476544 39 H 9.261879 9.714682 10.001592 10.371865 10.229781 40 H 8.306386 8.542943 8.202890 8.235171 8.266152 41 H 5.937012 6.333121 6.118830 6.072954 5.935555 42 H 4.305254 5.242186 5.253394 4.230481 2.932720 43 H 4.676237 5.872497 6.281185 5.509591 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096942 4.721642 3.025051 2.507421 1.400789 27 C 7.281527 5.973491 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209630 4.268498 2.793600 29 C 6.486121 5.516508 4.953227 3.763932 2.421399 30 C 5.124792 4.130412 3.771743 2.484810 1.400264 31 C 8.829763 7.726979 6.623925 5.706902 4.232017 32 H 6.321304 7.339927 9.052542 9.476331 10.909268 33 H 4.999061 6.449850 8.782960 8.594987 9.769449 34 H 2.969140 3.077018 4.280066 4.703074 6.054293 35 H 4.841391 5.243122 6.652488 6.263835 6.981044 36 H 1.085548 2.129266 4.483626 3.906539 4.937327 37 H 4.931063 3.482312 1.080016 2.211309 2.944225 38 H 6.291858 4.839879 2.725613 2.734131 2.161298 39 H 8.227173 6.869161 5.071899 4.655412 3.406644 40 H 6.949094 6.155185 5.896398 4.634514 3.406246 41 H 4.466431 3.729714 4.035396 2.673208 2.145416 42 H 2.752651 4.145293 6.481076 6.199357 7.341290 43 H 3.076890 4.101363 6.080548 6.111893 7.380168 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414728 2.789896 2.408826 1.386845 0.000000 31 C 3.722482 2.455987 1.438417 2.456758 3.724438 32 H 11.926646 13.249837 13.639908 12.770320 11.392986 33 H 11.046711 12.169660 12.156917 11.016204 9.767008 34 H 6.987727 8.268393 8.716413 7.998921 6.666723 35 H 8.113776 8.972428 8.842459 7.824561 6.827700 36 H 6.255980 7.319337 7.302883 6.216855 4.927133 37 H 2.915000 4.248628 5.283832 5.309263 4.310820 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149288 1.083499 42 H 8.599513 9.712803 9.737407 8.652840 7.386896 43 H 8.469159 9.681048 9.932954 9.029716 7.719409 31 32 33 34 35 31 C 0.000000 32 H 15.055165 0.000000 33 H 13.448022 4.165316 0.000000 34 H 10.114862 5.563431 6.090521 0.000000 35 H 9.972454 8.010244 6.995558 4.185517 0.000000 36 H 8.621947 6.890953 4.865853 3.979690 5.081197 37 H 6.626604 9.742622 9.760787 4.969234 7.443499 38 H 4.587934 11.772317 11.255430 6.879422 8.490019 39 H 2.672046 14.060922 13.148010 9.054547 9.897417 40 H 2.673183 13.251731 11.202788 8.614203 7.985240 41 H 4.603184 10.767601 8.885505 6.259303 6.130380 42 H 11.044846 5.193441 2.568808 4.792209 6.214297 43 H 11.292356 4.797414 3.536025 4.764029 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605469 2.255814 0.000000 39 H 8.318934 4.703375 2.462611 0.000000 40 H 6.540179 6.331051 4.957273 4.297940 0.000000 41 H 4.123350 4.781267 4.293427 4.957437 2.486198 42 H 2.492684 7.489865 8.827415 10.679861 8.921175 43 H 3.226470 6.963456 8.497927 10.548403 9.471117 41 42 43 41 H 0.000000 42 H 6.570996 0.000000 43 H 7.095766 1.782416 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): 0.3255873 0.0636694 0.0617264 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 2864.6321292628 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000024 0.000019 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1453. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2366 1476. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1453. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 3293 2688. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001620 -0.000000426 -0.000000018 2 9 -0.000000592 -0.000002209 0.000000411 3 9 -0.000001745 0.000001345 -0.000000134 4 8 0.000001128 0.000000751 -0.000000177 5 1 0.000001220 0.000000904 -0.000000221 6 7 -0.000000537 0.000002431 -0.000000359 7 7 0.000000586 0.000001732 -0.000000354 8 7 -0.000000062 0.000002159 -0.000000327 9 7 0.000000210 -0.000000176 -0.000000026 10 7 -0.000000251 -0.000002120 0.000000317 11 6 0.000000267 0.000001969 -0.000000331 12 6 -0.000000789 0.000002559 -0.000000406 13 6 -0.000000007 0.000002033 -0.000000340 14 6 0.000000283 0.000001072 -0.000000172 15 6 -0.000000532 0.000000146 -0.000000033 16 6 -0.000000289 -0.000000670 0.000000099 17 6 -0.000000909 -0.000001259 0.000000263 18 6 -0.000001905 -0.000001315 0.000000336 19 6 -0.000002266 -0.000000120 0.000000121 20 6 -0.000001525 0.000000386 0.000000070 21 6 -0.000000111 0.000000623 -0.000000072 22 6 0.000000545 0.000000089 -0.000000001 23 6 0.000001685 -0.000000928 0.000000051 24 6 0.000000864 -0.000000695 0.000000073 25 6 0.000000632 -0.000001004 0.000000138 26 6 0.000001318 -0.000001474 0.000000116 27 6 0.000001048 -0.000001895 0.000000184 28 6 0.000000194 -0.000001622 0.000000142 29 6 -0.000000434 -0.000001029 0.000000109 30 6 -0.000000259 -0.000000865 0.000000115 31 6 -0.000000152 -0.000001738 0.000000627 32 1 0.000000677 0.000001772 -0.000000335 33 1 -0.000001404 0.000002879 -0.000000391 34 1 0.000000528 -0.000000883 0.000000116 35 1 -0.000002266 -0.000001792 0.000000411 36 1 -0.000000596 0.000001092 -0.000000156 37 1 0.000002282 -0.000001369 0.000000105 38 1 0.000002006 -0.000001610 0.000000157 39 1 0.000001580 -0.000002130 0.000000291 40 1 -0.000001207 -0.000000933 0.000000255 41 1 -0.000000792 -0.000000462 0.000000132 42 1 -0.000000649 0.000002310 -0.000000340 43 1 0.000000603 0.000002471 -0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002879 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 0.000000300 RMS 0.000000036 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 49 DE= -6.78D-11 DEPred=-3.06D-11 R= 2.21D+00 Trust test= 2.21D+00 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 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 0 1 0 Eigenvalues --- 0.00223 0.00228 0.00438 0.01040 0.01131 Eigenvalues --- 0.01345 0.01526 0.01557 0.01753 0.01792 Eigenvalues --- 0.01799 0.01895 0.01900 0.02042 0.02079 Eigenvalues --- 0.02098 0.02145 0.02152 0.02182 0.02188 Eigenvalues --- 0.02205 0.02218 0.02225 0.02357 0.02391 Eigenvalues --- 0.02499 0.02514 0.02556 0.02583 0.02643 Eigenvalues --- 0.03097 0.03337 0.04616 0.05332 0.05714 Eigenvalues --- 0.05881 0.06062 0.06388 0.07081 0.07611 Eigenvalues --- 0.08277 0.08998 0.09185 0.10980 0.12818 Eigenvalues --- 0.13017 0.14245 0.15726 0.15902 0.15952 Eigenvalues --- 0.15994 0.16002 0.16007 0.16034 0.16108 Eigenvalues --- 0.16522 0.17178 0.17795 0.20346 0.20964 Eigenvalues --- 0.21983 0.22261 0.22663 0.22920 0.23493 Eigenvalues --- 0.23784 0.23993 0.24335 0.24606 0.24836 Eigenvalues --- 0.25012 0.25302 0.25958 0.26193 0.28051 Eigenvalues --- 0.29378 0.29896 0.30842 0.31447 0.32944 Eigenvalues --- 0.33251 0.33562 0.34316 0.34427 0.34817 Eigenvalues --- 0.34994 0.35128 0.35231 0.35294 0.35393 Eigenvalues --- 0.35425 0.35460 0.35578 0.35683 0.35895 Eigenvalues --- 0.35951 0.36173 0.37299 0.40093 0.42055 Eigenvalues --- 0.42482 0.43604 0.45756 0.46018 0.46142 Eigenvalues --- 0.46720 0.47744 0.48518 0.48870 0.49295 Eigenvalues --- 0.50458 0.50982 0.51887 0.52398 0.53743 Eigenvalues --- 0.54858 0.55865 0.56848 0.58662 0.61894 Eigenvalues --- 0.64779 0.67103 1.29715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.85307342D-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= 2.22725853D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 -0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 -0.00000 0.00000 -0.00000 -0.00000 2.60288 R15 2.18766 -0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 -0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 -0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 -0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 -0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 -0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 -0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04093 0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 -0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 -0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 -0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 -0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 -0.00000 0.00000 0.00000 0.00000 1.90259 A18 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10532 -0.00000 0.00000 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0.00000 -0.00599 D96 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13535 D104 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.763524D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582912 5.331199 7.264150 2 9 0 -1.126013 7.964879 3.820244 3 9 0 3.877062 9.621373 3.832031 4 8 0 3.100084 5.639933 4.899426 5 1 0 3.275097 5.388971 3.970584 6 7 0 5.296560 7.400565 0.961287 7 7 0 4.416029 5.999753 2.488756 8 7 0 4.967720 7.072071 3.097028 9 7 0 2.037253 7.549118 8.475043 10 7 0 -0.334693 9.377323 15.478915 11 6 0 4.635397 6.244801 1.209160 12 6 0 5.483607 7.895724 2.170850 13 6 0 4.926134 7.189538 4.545746 14 6 0 3.519088 6.945291 5.055737 15 6 0 2.407022 8.020737 4.910693 16 6 0 1.047491 7.532767 4.565277 17 6 0 0.103299 8.392282 4.139273 18 6 0 0.339726 9.824159 4.264412 19 6 0 1.628828 10.191326 4.201988 20 6 0 2.656102 9.361241 4.347040 21 6 0 3.043502 7.598263 6.287084 22 6 0 2.260660 6.935970 7.350812 23 6 0 0.956810 5.544704 8.846195 24 6 0 1.298782 6.773331 9.341067 25 6 0 0.947370 7.316160 10.666788 26 6 0 0.338530 6.517235 11.643129 27 6 0 0.005093 7.043020 12.881052 28 6 0 0.283824 8.385924 13.160685 29 6 0 0.897090 9.192504 12.196488 30 6 0 1.225148 8.656905 10.960021 31 6 0 -0.058796 8.935577 14.445027 32 1 0 4.306301 5.565848 0.436143 33 1 0 5.967370 8.828072 2.423251 34 1 0 0.817148 6.480054 4.671922 35 1 0 -0.478125 10.459431 4.598622 36 1 0 3.666277 8.391704 6.688354 37 1 0 0.375645 4.764102 9.314534 38 1 0 0.129646 5.471923 11.442241 39 1 0 -0.465136 6.421896 13.635010 40 1 0 1.111248 10.231487 12.420793 41 1 0 1.700180 9.271234 10.204432 42 1 0 5.297138 8.175426 4.815660 43 1 0 5.570590 6.422179 4.984051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112243 0.000000 3 F 5.953836 5.270187 0.000000 4 O 2.826490 4.942661 4.194627 0.000000 5 H 3.703297 5.101732 4.277240 0.977936 0.000000 6 N 7.602600 7.052767 3.897195 4.840792 4.145924 7 N 5.592665 6.028997 3.900129 2.769930 1.967382 8 N 5.643800 6.201107 2.868572 2.964410 2.541830 9 N 2.567460 5.643249 5.407097 4.190421 5.146711 10 N 9.355784 11.770548 12.387427 11.734196 12.703512 11 C 6.842167 6.555171 4.342322 4.042415 3.195047 12 C 6.908974 6.812661 2.884159 4.267892 3.794782 13 C 4.692577 6.144590 2.742947 2.420914 2.509736 14 C 3.351293 4.913549 2.964290 1.379840 1.912908 15 C 3.667634 3.697909 2.426224 2.479655 2.926354 16 C 3.523846 2.337929 3.592548 2.812049 3.148293 17 C 4.617829 1.340022 3.980748 4.139321 4.371343 18 C 5.543522 2.408859 3.569429 5.052778 5.326690 19 C 5.744544 3.562575 2.348675 4.833860 5.081965 20 C 5.089451 4.065924 1.350424 3.788190 4.037796 21 C 2.868373 4.858452 3.288629 2.400802 3.209482 22 C 1.744174 4.999311 4.712320 2.897177 3.853339 23 C 1.714776 5.954459 7.091470 4.492180 5.400953 24 C 2.544417 6.146454 6.716275 4.925186 5.887644 25 C 3.990230 7.182960 7.785307 6.380156 7.346532 26 C 4.704320 8.089381 9.119766 7.339848 8.292428 27 C 6.080250 9.177552 10.174716 8.674905 9.634586 28 C 6.766690 9.455620 10.072808 9.149873 10.118665 29 C 6.301428 8.704106 8.889786 8.409581 9.369486 30 C 4.984754 7.548726 7.666230 7.024835 7.983352 31 C 8.200717 10.722277 11.340061 10.581035 11.550204 32 H 7.354835 6.835022 5.306938 4.623997 3.686047 33 H 7.408502 7.280986 2.642607 4.951465 4.633572 34 H 2.936990 2.589582 4.465017 2.443227 2.779181 35 H 6.136097 2.692289 4.500851 6.010127 6.339611 36 H 3.746818 5.601274 3.116905 3.330628 4.068869 37 H 2.446051 6.533542 8.118549 5.261447 6.111880 38 H 4.425859 8.117040 9.443324 7.187500 8.107182 39 H 6.780264 9.957268 11.188822 9.467455 10.414289 40 H 7.129254 9.171275 9.043716 9.033759 9.976885 41 H 4.917611 7.102942 6.743064 6.579451 7.510872 42 H 5.280172 6.503234 2.252754 3.356008 3.545016 43 H 4.721299 6.969853 3.798688 2.592772 2.713654 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191561 6.625310 6.143147 0.000000 10 N 15.696499 14.238032 13.665318 7.617263 0.000000 11 C 1.354387 1.321188 2.087788 7.825896 15.431799 12 C 1.320307 2.198975 1.342515 7.193076 14.599738 13 C 3.609721 2.430432 1.454067 4.890225 12.328702 14 C 4.486780 2.878877 2.439498 3.775195 11.375810 15 C 4.932732 3.739821 3.278188 3.614380 11.002029 16 C 5.573222 4.243716 4.211436 4.033133 11.154385 17 C 6.168716 5.200774 5.147021 4.821826 11.390769 18 C 6.430757 5.864749 5.509546 5.078073 11.243647 19 C 5.634070 5.317231 4.700946 5.040543 11.475500 20 C 4.720125 4.224945 3.485169 4.550513 11.526654 21 C 5.786144 4.343542 3.762440 2.408758 9.953241 22 C 7.089327 5.400158 5.043945 1.299906 8.874803 23 C 9.189636 7.251917 7.174481 2.307116 7.768521 24 C 9.305716 7.567682 7.248336 1.377382 6.864561 25 C 10.635757 8.980242 8.574618 2.458834 5.389679 26 C 11.809491 10.034756 9.735148 3.739948 4.831830 27 C 13.046389 11.337750 10.970673 4.878394 3.509033 28 C 13.225874 11.690123 11.177758 5.072475 2.596079 29 C 12.198201 10.808175 10.191489 4.224908 3.510808 30 C 10.868737 9.434219 8.851282 2.839335 4.834513 31 C 14.589289 13.099448 12.550523 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585211 16.197258 33 H 2.150605 3.226506 2.129980 7.328419 14.507516 34 H 5.889081 4.236608 4.478619 4.134644 11.247756 35 H 7.478893 6.949317 6.586821 5.461107 10.934913 36 H 6.036511 4.890826 4.041387 2.560454 9.708407 37 H 10.047042 8.027626 8.066676 3.349926 7.732140 38 H 11.843439 9.940653 9.778038 4.093650 5.635823 39 H 13.956296 12.175507 11.873826 5.844471 3.485907 40 H 12.524026 11.290461 10.572931 4.860199 3.488904 41 H 10.093021 8.809659 8.125782 2.463756 5.654390 42 H 3.931488 3.305206 2.068721 4.940668 12.118873 43 H 4.149091 2.781717 2.084867 5.093278 12.399492 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539607 0.000000 14 C 4.066078 3.617351 1.516418 0.000000 15 C 4.671290 4.121618 2.677685 1.553806 0.000000 16 C 5.078923 5.054122 3.893849 2.587368 1.485177 17 C 5.808369 5.750563 4.987139 3.821166 2.457698 18 C 6.371747 5.878892 5.296745 4.361470 2.818461 19 C 5.794095 4.924900 4.472262 3.852106 2.412324 20 C 4.845213 3.857243 3.147827 2.661543 1.475363 21 C 5.491020 4.794369 2.596847 1.472674 1.574180 22 C 6.620950 6.175801 3.877814 2.617460 2.674383 23 C 8.505672 8.401156 6.079052 4.784818 4.870527 24 C 8.805695 8.377621 6.027106 4.829429 4.734177 25 C 10.207649 9.648539 7.301627 6.183460 5.979938 26 C 11.287383 10.867204 8.477674 7.327545 7.201728 27 C 12.582128 12.060251 9.680674 8.578652 8.381637 28 C 12.898044 12.167765 9.858983 8.844916 8.526646 29 C 11.974359 11.100954 8.875749 7.931908 7.532313 30 C 10.607890 9.796091 7.549396 6.561429 6.196443 31 C 14.299088 13.507589 11.220248 10.243109 9.890436 32 H 1.080202 3.134259 4.461995 4.884999 5.445671 33 H 3.149835 1.080281 2.876447 4.058193 4.417604 34 H 5.159951 5.480449 4.171697 2.768437 2.226750 35 H 7.443095 6.928847 6.316724 5.341896 3.790606 36 H 5.964055 4.894540 2.761017 2.186141 2.209845 37 H 9.275508 9.323655 7.023605 5.725048 5.841745 38 H 11.207814 10.977177 8.574273 7.378792 7.371840 39 H 13.433115 12.999488 10.595744 9.473749 9.323052 40 H 12.410238 11.385721 9.264080 8.416699 7.935241 41 H 9.934270 8.985811 6.838199 5.935276 5.485166 42 H 4.143918 2.666088 1.087416 2.175392 2.895812 43 H 3.893052 3.176948 1.093744 2.118359 3.545268 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745518 2.359605 1.341824 0.000000 20 C 2.445112 2.738404 2.363624 1.328674 0.000000 21 C 2.636848 3.726708 4.044282 3.615647 2.649894 22 C 3.096312 4.133888 4.643004 4.572925 3.880845 23 C 4.720898 5.567073 6.299783 6.603890 6.139703 24 C 4.842319 5.577530 5.999981 6.180756 5.786182 25 C 6.106176 6.669254 6.902878 7.108066 6.858669 26 C 7.185396 7.738152 8.085866 8.398476 8.166543 27 C 8.395151 8.845838 9.060531 9.374140 9.232084 28 C 8.671337 9.023220 9.011954 9.237248 9.179286 29 C 7.811064 8.135673 7.976683 8.089815 8.045895 30 C 6.495228 6.917454 6.854023 6.941787 6.802590 31 C 10.039980 10.321338 10.227088 10.456808 10.465239 32 H 5.615903 6.274323 6.965814 6.538005 5.694144 33 H 5.520081 6.125518 6.004367 4.883166 3.866487 34 H 1.082884 2.109482 3.402505 3.827951 3.433444 35 H 3.300602 2.195942 1.088185 2.160659 3.330570 36 H 3.478975 4.380939 4.358137 3.683999 2.728040 37 H 5.538260 6.326230 7.149070 7.560645 7.142140 38 H 7.237551 7.865274 8.396864 8.771635 8.476536 39 H 9.261864 9.714657 10.001566 10.371846 10.229774 40 H 8.306399 8.542962 8.202909 8.235184 8.266159 41 H 5.937031 6.333146 6.118856 6.072972 5.935565 42 H 4.305253 5.242184 5.253392 4.230478 2.932717 43 H 4.676238 5.872498 6.281185 5.509590 4.187852 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540218 1.475023 0.000000 26 C 6.096943 4.721643 3.025050 2.507421 1.400789 27 C 7.281528 5.973492 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209631 4.268498 2.793601 29 C 6.486119 5.516507 4.953228 3.763932 2.421399 30 C 5.124790 4.130411 3.771744 2.484810 1.400264 31 C 8.829763 7.726979 6.623926 5.706903 4.232017 32 H 6.321304 7.339927 9.052542 9.476331 10.909268 33 H 4.999063 6.449853 8.782962 8.594989 9.769452 34 H 2.969140 3.077018 4.280064 4.703073 6.054293 35 H 4.841389 5.243117 6.652478 6.263826 6.981034 36 H 1.085548 2.129266 4.483626 3.906539 4.937326 37 H 4.931063 3.482312 1.080016 2.211309 2.944226 38 H 6.291862 4.839881 2.725610 2.734132 2.161299 39 H 8.227175 6.869162 5.071898 4.655413 3.406644 40 H 6.949091 6.155184 5.896400 4.634514 3.406246 41 H 4.466427 3.729712 4.035398 2.673208 2.145416 42 H 2.752650 4.145292 6.481077 6.199357 7.341290 43 H 3.076888 4.101362 6.080550 6.111893 7.380168 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399742 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926646 13.249838 13.639909 12.770320 11.392986 33 H 11.046717 12.169666 12.156918 11.016201 9.767005 34 H 6.987717 8.268385 8.716414 7.998930 6.666733 35 H 8.113749 8.972403 8.842450 7.824570 6.827711 36 H 6.255984 7.319340 7.302882 6.216849 4.927127 37 H 2.914998 4.248627 5.283834 5.309267 4.310823 38 H 1.084742 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149288 1.083499 42 H 8.599519 9.712808 9.737406 8.652831 7.386887 43 H 8.469168 9.681055 9.932951 9.029703 7.719396 31 32 33 34 35 31 C 0.000000 32 H 15.055165 0.000000 33 H 13.448023 4.165316 0.000000 34 H 10.114864 5.563433 6.090525 0.000000 35 H 9.972446 8.010251 6.995568 4.185517 0.000000 36 H 8.621946 6.890953 4.865855 3.979691 5.081195 37 H 6.626606 9.742622 9.760790 4.969232 7.443489 38 H 4.587934 11.772318 11.255440 6.879405 8.489979 39 H 2.672046 14.060922 13.148017 9.054534 9.897382 40 H 2.673184 13.251731 11.202782 8.614218 7.985263 41 H 4.603185 10.767601 8.885498 6.259322 6.130410 42 H 11.044844 5.193441 2.568808 4.792208 6.214294 43 H 11.292353 4.797416 3.536022 4.764030 7.282507 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605477 2.255807 0.000000 39 H 8.318939 4.703373 2.462611 0.000000 40 H 6.540170 6.331055 4.957273 4.297940 0.000000 41 H 4.123338 4.781272 4.293427 4.957438 2.486198 42 H 2.492683 7.489866 8.827428 10.679870 8.921161 43 H 3.226467 6.963458 8.497946 10.548416 9.471097 41 42 43 41 H 0.000000 42 H 6.570980 0.000000 43 H 7.095743 1.782416 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): 0.3255872 0.0636694 0.0617264 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 2864.6320854583 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000019 -0.000016 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1918. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1943 33. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2172 366. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 4 cycles NFock= 4 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 0.000001604 -0.000000412 -0.000000031 2 9 -0.000000730 -0.000002247 0.000000355 3 9 -0.000001899 0.000001303 -0.000000029 4 8 0.000001124 0.000000742 -0.000000211 5 1 0.000001210 0.000000896 -0.000000187 6 7 -0.000000485 0.000002480 -0.000000415 7 7 0.000000652 0.000001795 -0.000000346 8 7 -0.000000072 0.000002162 -0.000000382 9 7 0.000000200 -0.000000232 0.000000055 10 7 -0.000000269 -0.000002100 0.000000356 11 6 0.000000180 0.000001858 -0.000000229 12 6 -0.000000840 0.000002547 -0.000000246 13 6 0.000000010 0.000002046 -0.000000389 14 6 0.000000296 0.000001169 -0.000000201 15 6 -0.000000552 0.000000270 -0.000000198 16 6 -0.000000159 -0.000000706 0.000000200 17 6 -0.000000913 -0.000001387 0.000000323 18 6 -0.000001789 -0.000001302 0.000000270 19 6 -0.000001869 -0.000000166 0.000000101 20 6 -0.000001690 0.000000426 -0.000000001 21 6 -0.000000089 0.000000586 -0.000000019 22 6 0.000000577 0.000000094 -0.000000087 23 6 0.000001732 -0.000000828 0.000000074 24 6 0.000000782 -0.000000743 0.000000120 25 6 0.000000647 -0.000001006 0.000000165 26 6 0.000001392 -0.000001392 0.000000062 27 6 0.000001155 -0.000001685 0.000000293 28 6 0.000000163 -0.000001637 0.000000193 29 6 -0.000000588 -0.000001097 0.000000241 30 6 -0.000000328 -0.000000963 0.000000121 31 6 -0.000000061 -0.000001872 0.000000323 32 1 0.000000681 0.000001767 -0.000000383 33 1 -0.000001421 0.000002895 -0.000000404 34 1 0.000000513 -0.000000870 0.000000098 35 1 -0.000002393 -0.000001706 0.000000460 36 1 -0.000000606 0.000001117 -0.000000153 37 1 0.000002292 -0.000001374 0.000000108 38 1 0.000002057 -0.000001644 0.000000186 39 1 0.000001653 -0.000002136 0.000000284 40 1 -0.000001269 -0.000000944 0.000000219 41 1 -0.000000849 -0.000000427 0.000000095 42 1 -0.000000653 0.000002273 -0.000000338 43 1 0.000000605 0.000002452 -0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002895 RMS 0.000001103 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 0.000000068 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 50 DE= 3.41D-11 DEPred=-5.76D-12 R=-5.92D+00 Trust test=-5.92D+00 RLast= 5.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 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 0 1 0 Eigenvalues --- 0.00149 0.00242 0.00464 0.01073 0.01126 Eigenvalues --- 0.01362 0.01535 0.01555 0.01760 0.01791 Eigenvalues --- 0.01799 0.01898 0.01901 0.02042 0.02081 Eigenvalues --- 0.02098 0.02145 0.02151 0.02182 0.02188 Eigenvalues --- 0.02205 0.02218 0.02229 0.02357 0.02400 Eigenvalues --- 0.02496 0.02514 0.02556 0.02583 0.02643 Eigenvalues --- 0.03101 0.03335 0.04602 0.05336 0.05718 Eigenvalues --- 0.05881 0.06108 0.06416 0.07101 0.07625 Eigenvalues --- 0.08285 0.08998 0.09198 0.11071 0.12814 Eigenvalues --- 0.13105 0.14400 0.15729 0.15900 0.15953 Eigenvalues --- 0.15995 0.16002 0.16007 0.16039 0.16106 Eigenvalues --- 0.16526 0.17182 0.17804 0.20348 0.20994 Eigenvalues --- 0.21988 0.22266 0.22700 0.22917 0.23498 Eigenvalues --- 0.23783 0.24015 0.24335 0.24602 0.24870 Eigenvalues --- 0.25012 0.25302 0.25971 0.26194 0.28080 Eigenvalues --- 0.29376 0.29890 0.30888 0.31479 0.32914 Eigenvalues --- 0.33245 0.33536 0.34318 0.34430 0.34839 Eigenvalues --- 0.34997 0.35128 0.35231 0.35295 0.35394 Eigenvalues --- 0.35425 0.35460 0.35581 0.35684 0.35896 Eigenvalues --- 0.35952 0.36183 0.37279 0.40101 0.42044 Eigenvalues --- 0.42482 0.43645 0.45764 0.46046 0.46267 Eigenvalues --- 0.46740 0.47746 0.48528 0.48883 0.49385 Eigenvalues --- 0.50564 0.50980 0.51913 0.52393 0.53838 Eigenvalues --- 0.54883 0.55883 0.56845 0.58713 0.61908 Eigenvalues --- 0.64794 0.67095 1.29726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.08341361D-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: 0.25027 0.74973 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 -0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 -0.00000 0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 -0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 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-0.00132 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.007641D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582906 5.331200 7.264149 2 9 0 -1.126009 7.964889 3.820236 3 9 0 3.877071 9.621373 3.832040 4 8 0 3.100079 5.639933 4.899426 5 1 0 3.275092 5.388971 3.970584 6 7 0 5.296557 7.400563 0.961289 7 7 0 4.416028 5.999750 2.488757 8 7 0 4.967719 7.072068 3.097029 9 7 0 2.037252 7.549118 8.475043 10 7 0 -0.334693 9.377320 15.478917 11 6 0 4.635395 6.244800 1.209160 12 6 0 5.483605 7.895721 2.170852 13 6 0 4.926133 7.189533 4.545747 14 6 0 3.519087 6.945290 5.055738 15 6 0 2.407024 8.020739 4.910693 16 6 0 1.047492 7.532773 4.565275 17 6 0 0.103303 8.392289 4.139268 18 6 0 0.339734 9.824166 4.264406 19 6 0 1.628836 10.191331 4.201986 20 6 0 2.656108 9.361242 4.347041 21 6 0 3.043501 7.598262 6.287084 22 6 0 2.260657 6.935970 7.350811 23 6 0 0.956806 5.544705 8.846195 24 6 0 1.298780 6.773331 9.341067 25 6 0 0.947369 7.316160 10.666789 26 6 0 0.338548 6.517229 11.643137 27 6 0 0.005111 7.043013 12.881060 28 6 0 0.283824 8.385922 13.160686 29 6 0 0.897071 9.192508 12.196482 30 6 0 1.225129 8.656909 10.960015 31 6 0 -0.058796 8.935575 14.445029 32 1 0 4.306298 5.565847 0.436143 33 1 0 5.967367 8.828070 2.423254 34 1 0 0.817146 6.480059 4.671919 35 1 0 -0.478117 10.459440 4.598613 36 1 0 3.666277 8.391702 6.688355 37 1 0 0.375639 4.764104 9.314533 38 1 0 0.129680 5.471912 11.442254 39 1 0 -0.465102 6.421885 13.635024 40 1 0 1.111215 10.231495 12.420782 41 1 0 1.700147 9.271244 10.204421 42 1 0 5.297142 8.175419 4.815663 43 1 0 5.570586 6.422170 4.984051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112247 0.000000 3 F 5.953834 5.270189 0.000000 4 O 2.826490 4.942660 4.194627 0.000000 5 H 3.703296 5.101730 4.277242 0.977936 0.000000 6 N 7.602599 7.052758 3.897197 4.840791 4.145923 7 N 5.592665 6.028995 3.900133 2.769930 1.967383 8 N 5.643799 6.201103 2.868573 2.964409 2.541830 9 N 2.567460 5.643254 5.407093 4.190421 5.146711 10 N 9.355784 11.770556 12.387423 11.734196 12.703511 11 C 6.842166 6.555165 4.342326 4.042415 3.195047 12 C 6.908972 6.812653 2.884158 4.267891 3.794781 13 C 4.692577 6.144588 2.742946 2.420914 2.509735 14 C 3.351292 4.913549 2.964289 1.379840 1.912909 15 C 3.667634 3.697909 2.426224 2.479655 2.926354 16 C 3.523849 2.337929 3.592549 2.812048 3.148293 17 C 4.617832 1.340022 3.980749 4.139320 4.371341 18 C 5.543525 2.408859 3.569429 5.052777 5.326689 19 C 5.744547 3.562576 2.348675 4.833860 5.081965 20 C 5.089451 4.065924 1.350424 3.788190 4.037796 21 C 2.868373 4.858453 3.288626 2.400802 3.209482 22 C 1.744174 4.999314 4.712317 2.897177 3.853339 23 C 1.714776 5.954466 7.091468 4.492179 5.400952 24 C 2.544417 6.146461 6.716272 4.925185 5.887644 25 C 3.990230 7.182968 7.785304 6.380155 7.346531 26 C 4.704320 8.089402 9.119764 7.339846 8.292426 27 C 6.080250 9.177572 10.174713 8.674903 9.634585 28 C 6.766690 9.455628 10.072805 9.149872 10.118665 29 C 6.301427 8.704103 8.889782 8.409582 9.369487 30 C 4.984754 7.548721 7.666225 7.024836 7.983352 31 C 8.200716 10.722285 11.340058 10.581034 11.550204 32 H 7.354834 6.835016 5.306943 4.623997 3.686048 33 H 7.408499 7.280977 2.642602 4.951463 4.633570 34 H 2.936991 2.589582 4.465019 2.443226 2.779181 35 H 6.136101 2.692289 4.500851 6.010127 6.339610 36 H 3.746818 5.601275 3.116899 3.330628 4.068869 37 H 2.446051 6.533549 8.118548 5.261446 6.111880 38 H 4.425859 8.117071 9.443322 7.187496 8.107179 39 H 6.780264 9.957295 11.188820 9.467452 10.414287 40 H 7.129253 9.171263 9.043711 9.033760 9.976886 41 H 4.917610 7.102924 6.743058 6.579453 7.510873 42 H 5.280171 6.503235 2.252753 3.356008 3.545015 43 H 4.721298 6.969852 3.798687 2.592771 2.713652 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191559 6.625310 6.143147 0.000000 10 N 15.696498 14.238033 13.665318 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431799 12 C 1.320307 2.198975 1.342515 7.193074 14.599737 13 C 3.609721 2.430432 1.454067 4.890225 12.328703 14 C 4.486779 2.878878 2.439497 3.775194 11.375810 15 C 4.932729 3.739822 3.278187 3.614381 11.002031 16 C 5.573217 4.243715 4.211434 4.033135 11.154388 17 C 6.168708 5.200772 5.147018 4.821830 11.390776 18 C 6.430749 5.864747 5.509542 5.078078 11.243655 19 C 5.634064 5.317231 4.700944 5.040547 11.475506 20 C 4.720122 4.224946 3.485168 4.550514 11.526656 21 C 5.786142 4.343543 3.762439 2.408758 9.953242 22 C 7.089325 5.400158 5.043944 1.299906 8.874803 23 C 9.189635 7.251917 7.174480 2.307116 7.768520 24 C 9.305714 7.567682 7.248335 1.377382 6.864561 25 C 10.635756 8.980242 8.574618 2.458834 5.389679 26 C 11.809488 10.034754 9.735144 3.739947 4.831830 27 C 13.046386 11.337749 10.970670 4.878394 3.509034 28 C 13.225873 11.690124 11.177758 5.072475 2.596079 29 C 12.198201 10.808177 10.191491 4.224909 3.510808 30 C 10.868737 9.434222 8.851285 2.839336 4.834513 31 C 14.589288 13.099449 12.550523 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585211 16.197258 33 H 2.150605 3.226506 2.129980 7.328416 14.507514 34 H 5.889077 4.236608 4.478617 4.134646 11.247757 35 H 7.478885 6.949315 6.586818 5.461114 10.934924 36 H 6.036510 4.890827 4.041387 2.560454 9.708408 37 H 10.047041 8.027626 8.066675 3.349925 7.732139 38 H 11.843435 9.940649 9.778032 4.093648 5.635823 39 H 13.956292 12.175504 11.873821 5.844470 3.485907 40 H 12.524027 11.290464 10.572936 4.860200 3.488904 41 H 10.093023 8.809662 8.125788 2.463758 5.654390 42 H 3.931488 3.305206 2.068721 4.940668 12.118874 43 H 4.149091 2.781715 2.084867 5.093279 12.399494 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539607 0.000000 14 C 4.066078 3.617350 1.516418 0.000000 15 C 4.671289 4.121615 2.677686 1.553806 0.000000 16 C 5.078920 5.054117 3.893848 2.587368 1.485177 17 C 5.808365 5.750556 4.987138 3.821166 2.457697 18 C 6.371742 5.878884 5.296744 4.361470 2.818461 19 C 5.794093 4.924893 4.472262 3.852106 2.412325 20 C 4.845213 3.857239 3.147828 2.661543 1.475363 21 C 5.491020 4.794367 2.596848 1.472674 1.574180 22 C 6.620950 6.175799 3.877814 2.617460 2.674383 23 C 8.505671 8.401154 6.079051 4.784818 4.870529 24 C 8.805694 8.377619 6.027106 4.829428 4.734178 25 C 10.207649 9.648538 7.301627 6.183460 5.979939 26 C 11.287381 10.867200 8.477669 7.327543 7.201732 27 C 12.582127 12.060248 9.680670 8.578651 8.381640 28 C 12.898044 12.167764 9.858983 8.844916 8.526648 29 C 11.974360 11.100955 8.875753 7.931909 7.532312 30 C 10.607891 9.796091 7.549401 6.561431 6.196441 31 C 14.299088 13.507588 11.220248 10.243109 9.890438 32 H 1.080202 3.134259 4.461995 4.885000 5.445671 33 H 3.149835 1.080281 2.876447 4.058190 4.417599 34 H 5.159949 5.480445 4.171696 2.768436 2.226750 35 H 7.443090 6.928839 6.316724 5.341896 3.790606 36 H 5.964055 4.894539 2.761018 2.186141 2.209845 37 H 9.275507 9.323654 7.023604 5.725048 5.841746 38 H 11.207811 10.977170 8.574264 7.378788 7.371846 39 H 13.433113 12.999483 10.595738 9.473746 9.323057 40 H 12.410240 11.385724 9.264087 8.416702 7.935238 41 H 9.934272 8.985814 6.838209 5.935280 5.485161 42 H 4.143919 2.666088 1.087416 2.175393 2.895814 43 H 3.893051 3.176950 1.093744 2.118359 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745519 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328674 0.000000 21 C 2.636848 3.726709 4.044284 3.615649 2.649894 22 C 3.096313 4.133891 4.643007 4.572928 3.880845 23 C 4.720901 5.567079 6.299790 6.603895 6.139704 24 C 4.842322 5.577536 5.999987 6.180761 5.786183 25 C 6.106179 6.669261 6.902885 7.108072 6.858671 26 C 7.185406 7.738168 8.085883 8.398488 8.166548 27 C 8.395160 8.845854 9.060547 9.374152 9.232088 28 C 8.671340 9.023226 9.011962 9.237254 9.179287 29 C 7.811061 8.135670 7.976681 8.089814 8.045893 30 C 6.495224 6.917450 6.854020 6.941785 6.802588 31 C 10.039983 10.321344 10.227097 10.456814 10.465240 32 H 5.615901 6.274319 6.965810 6.538003 5.694144 33 H 5.520075 6.125509 6.004357 4.883157 3.866480 34 H 1.082884 2.109482 3.402505 3.827952 3.433445 35 H 3.300602 2.195942 1.088185 2.160659 3.330569 36 H 3.478975 4.380940 4.358138 3.684000 2.728039 37 H 5.538263 6.326236 7.149076 7.560650 7.142142 38 H 7.237566 7.865298 8.396889 8.771651 8.476542 39 H 9.261877 9.714678 10.001588 10.371861 10.229780 40 H 8.306392 8.542953 8.202900 8.235178 8.266155 41 H 5.937020 6.333132 6.118842 6.072962 5.935559 42 H 4.305254 5.242185 5.253393 4.230481 2.932719 43 H 4.676237 5.872497 6.281185 5.509591 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540218 1.475023 0.000000 26 C 6.096942 4.721642 3.025050 2.507421 1.400789 27 C 7.281527 5.973491 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209631 4.268498 2.793600 29 C 6.486121 5.516507 4.953227 3.763932 2.421399 30 C 5.124791 4.130411 3.771743 2.484810 1.400264 31 C 8.829763 7.726979 6.623925 5.706903 4.232017 32 H 6.321304 7.339927 9.052542 9.476331 10.909268 33 H 4.999061 6.449850 8.782959 8.594987 9.769449 34 H 2.969140 3.077018 4.280066 4.703075 6.054295 35 H 4.841391 5.243121 6.652486 6.263835 6.981044 36 H 1.085548 2.129266 4.483626 3.906539 4.937326 37 H 4.931063 3.482312 1.080016 2.211309 2.944225 38 H 6.291859 4.839879 2.725612 2.734131 2.161298 39 H 8.227173 6.869161 5.071898 4.655412 3.406644 40 H 6.949093 6.155185 5.896398 4.634514 3.406246 41 H 4.466430 3.729713 4.035396 2.673208 2.145416 42 H 2.752651 4.145293 6.481077 6.199357 7.341289 43 H 3.076889 4.101363 6.080548 6.111892 7.380167 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399742 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414728 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926646 13.249838 13.639909 12.770320 11.392987 33 H 11.046712 12.169661 12.156916 11.016202 9.767006 34 H 6.987726 8.268392 8.716416 7.998926 6.666728 35 H 8.113771 8.972425 8.842461 7.824568 6.827708 36 H 6.255981 7.319337 7.302882 6.216853 4.927131 37 H 2.914999 4.248628 5.283833 5.309264 4.310821 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149288 1.083499 42 H 8.599514 9.712804 9.737406 8.652837 7.386892 43 H 8.469161 9.681049 9.932952 9.029711 7.719404 31 32 33 34 35 31 C 0.000000 32 H 15.055166 0.000000 33 H 13.448022 4.165316 0.000000 34 H 10.114865 5.563432 6.090520 0.000000 35 H 9.972457 8.010246 6.995558 4.185517 0.000000 36 H 8.621947 6.890954 4.865853 3.979691 5.081197 37 H 6.626605 9.742622 9.760787 4.969234 7.443497 38 H 4.587934 11.772317 11.255432 6.879419 8.490010 39 H 2.672046 14.060922 13.148011 9.054545 9.897411 40 H 2.673184 13.251732 11.202785 8.614210 7.985253 41 H 4.603185 10.767602 8.885502 6.259311 6.130393 42 H 11.044845 5.193441 2.568808 4.792209 6.214296 43 H 11.292354 4.797414 3.536025 4.764029 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605471 2.255812 0.000000 39 H 8.318936 4.703374 2.462611 0.000000 40 H 6.540176 6.331052 4.957273 4.297940 0.000000 41 H 4.123346 4.781269 4.293427 4.957438 2.486198 42 H 2.492684 7.489866 8.827419 10.679863 8.921170 43 H 3.226469 6.963457 8.497931 10.548406 9.471110 41 42 43 41 H 0.000000 42 H 6.570991 0.000000 43 H 7.095758 1.782416 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): 0.3255872 0.0636694 0.0617264 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 2864.6320501069 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000015 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3006. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2078 304. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3006. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2928 869. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001625 -0.000000404 -0.000000016 2 9 -0.000000650 -0.000002219 0.000000391 3 9 -0.000001815 0.000001330 -0.000000104 4 8 0.000001134 0.000000750 -0.000000190 5 1 0.000001216 0.000000901 -0.000000206 6 7 -0.000000532 0.000002449 -0.000000384 7 7 0.000000613 0.000001769 -0.000000337 8 7 -0.000000072 0.000002143 -0.000000360 9 7 0.000000224 -0.000000160 -0.000000017 10 7 -0.000000264 -0.000002101 0.000000364 11 6 0.000000254 0.000001942 -0.000000308 12 6 -0.000000798 0.000002552 -0.000000348 13 6 0.000000005 0.000002040 -0.000000350 14 6 0.000000269 0.000001095 -0.000000179 15 6 -0.000000558 0.000000214 -0.000000083 16 6 -0.000000221 -0.000000688 0.000000138 17 6 -0.000000891 -0.000001338 0.000000291 18 6 -0.000001892 -0.000001265 0.000000302 19 6 -0.000002111 -0.000000176 0.000000131 20 6 -0.000001560 0.000000397 0.000000044 21 6 -0.000000108 0.000000625 -0.000000065 22 6 0.000000554 0.000000064 -0.000000046 23 6 0.000001686 -0.000000932 0.000000047 24 6 0.000000844 -0.000000726 0.000000082 25 6 0.000000637 -0.000000998 0.000000141 26 6 0.000001299 -0.000001462 0.000000200 27 6 0.000001109 -0.000001612 0.000000279 28 6 0.000000155 -0.000001564 0.000000288 29 6 -0.000000579 -0.000001175 0.000000329 30 6 -0.000000283 -0.000000812 0.000000185 31 6 -0.000000017 -0.000001952 0.000000126 32 1 0.000000678 0.000001770 -0.000000343 33 1 -0.000001408 0.000002877 -0.000000399 34 1 0.000000524 -0.000000862 0.000000111 35 1 -0.000002314 -0.000001764 0.000000429 36 1 -0.000000601 0.000001084 -0.000000154 37 1 0.000002280 -0.000001370 0.000000106 38 1 0.000002019 -0.000001630 0.000000149 39 1 0.000001623 -0.000002118 0.000000232 40 1 -0.000001223 -0.000000988 0.000000210 41 1 -0.000000797 -0.000000453 0.000000107 42 1 -0.000000654 0.000002291 -0.000000343 43 1 0.000000599 0.000002477 -0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002877 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 0.000000209 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 51 DE= -8.19D-12 DEPred=-2.01D-11 R= 4.08D-01 Trust test= 4.08D-01 RLast= 4.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00213 0.00229 0.00440 0.01046 0.01130 Eigenvalues --- 0.01347 0.01527 0.01558 0.01753 0.01792 Eigenvalues --- 0.01799 0.01896 0.01900 0.02042 0.02079 Eigenvalues --- 0.02098 0.02146 0.02151 0.02182 0.02188 Eigenvalues --- 0.02205 0.02218 0.02226 0.02356 0.02392 Eigenvalues --- 0.02499 0.02514 0.02556 0.02583 0.02643 Eigenvalues --- 0.03100 0.03341 0.04615 0.05333 0.05716 Eigenvalues --- 0.05882 0.06070 0.06407 0.07090 0.07607 Eigenvalues --- 0.08280 0.08996 0.09187 0.10973 0.12799 Eigenvalues --- 0.13032 0.14257 0.15725 0.15901 0.15953 Eigenvalues --- 0.15994 0.16002 0.16007 0.16034 0.16107 Eigenvalues --- 0.16520 0.17168 0.17802 0.20350 0.20968 Eigenvalues --- 0.21983 0.22259 0.22672 0.22920 0.23494 Eigenvalues --- 0.23787 0.23993 0.24334 0.24601 0.24849 Eigenvalues --- 0.25012 0.25297 0.25959 0.26199 0.28083 Eigenvalues --- 0.29383 0.29898 0.30852 0.31472 0.32948 Eigenvalues --- 0.33251 0.33554 0.34320 0.34427 0.34821 Eigenvalues --- 0.34996 0.35128 0.35232 0.35295 0.35394 Eigenvalues --- 0.35425 0.35460 0.35579 0.35684 0.35895 Eigenvalues --- 0.35952 0.36187 0.37296 0.40039 0.42039 Eigenvalues --- 0.42482 0.43589 0.45762 0.46026 0.46179 Eigenvalues --- 0.46730 0.47745 0.48518 0.48879 0.49321 Eigenvalues --- 0.50430 0.50990 0.51883 0.52396 0.53759 Eigenvalues --- 0.54860 0.55855 0.56857 0.58678 0.61827 Eigenvalues --- 0.64794 0.67089 1.29725 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-3.98150823D-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= 2.12696485D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 -0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 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0.00000 -0.00000 -0.00000 2.09573 A7 2.27677 -0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 -0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 -0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 -0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90258 -0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 -0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 -0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10532 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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 NO Predicted change in Energy=-5.354495D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582904 5.331202 7.264148 2 9 0 -1.126010 7.964885 3.820233 3 9 0 3.877069 9.621373 3.832038 4 8 0 3.100080 5.639934 4.899426 5 1 0 3.275095 5.388971 3.970585 6 7 0 5.296559 7.400562 0.961290 7 7 0 4.416032 5.999748 2.488759 8 7 0 4.967720 7.072069 3.097030 9 7 0 2.037251 7.549119 8.475043 10 7 0 -0.334687 9.377318 15.478919 11 6 0 4.635399 6.244797 1.209162 12 6 0 5.483604 7.895722 2.170852 13 6 0 4.926133 7.189535 4.545748 14 6 0 3.519086 6.945291 5.055738 15 6 0 2.407022 8.020739 4.910691 16 6 0 1.047491 7.532771 4.565273 17 6 0 0.103301 8.392287 4.139265 18 6 0 0.339731 9.824164 4.264403 19 6 0 1.628833 10.191330 4.201983 20 6 0 2.656106 9.361242 4.347039 21 6 0 3.043499 7.598264 6.287084 22 6 0 2.260656 6.935972 7.350811 23 6 0 0.956804 5.544707 8.846194 24 6 0 1.298779 6.773332 9.341067 25 6 0 0.947369 7.316160 10.666789 26 6 0 0.338543 6.517230 11.643135 27 6 0 0.005108 7.043014 12.881059 28 6 0 0.283826 8.385921 13.160687 29 6 0 0.897079 9.192506 12.196486 30 6 0 1.225135 8.656908 10.960018 31 6 0 -0.058792 8.935573 14.445031 32 1 0 4.306305 5.565843 0.436145 33 1 0 5.967364 8.828072 2.423253 34 1 0 0.817146 6.480058 4.671918 35 1 0 -0.478120 10.459438 4.598609 36 1 0 3.666274 8.391705 6.688354 37 1 0 0.375637 4.764105 9.314531 38 1 0 0.129670 5.471915 11.442250 39 1 0 -0.465110 6.421887 13.635021 40 1 0 1.111227 10.231491 12.420788 41 1 0 1.700156 9.271241 10.204425 42 1 0 5.297140 8.175422 4.815663 43 1 0 5.570586 6.422174 4.984053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112245 0.000000 3 F 5.953834 5.270188 0.000000 4 O 2.826490 4.942660 4.194627 0.000000 5 H 3.703296 5.101731 4.277242 0.977936 0.000000 6 N 7.602598 7.052759 3.897198 4.840790 4.145923 7 N 5.592665 6.028998 3.900134 2.769930 1.967383 8 N 5.643799 6.201103 2.868573 2.964409 2.541829 9 N 2.567460 5.643256 5.407094 4.190421 5.146711 10 N 9.355783 11.770561 12.387425 11.734195 12.703511 11 C 6.842166 6.555168 4.342328 4.042415 3.195047 12 C 6.908971 6.812653 2.884158 4.267890 3.794780 13 C 4.692577 6.144589 2.742946 2.420914 2.509735 14 C 3.351292 4.913549 2.964289 1.379840 1.912909 15 C 3.667634 3.697909 2.426224 2.479655 2.926355 16 C 3.523847 2.337929 3.592548 2.812048 3.148294 17 C 4.617830 1.340022 3.980749 4.139321 4.371343 18 C 5.543524 2.408859 3.569429 5.052778 5.326690 19 C 5.744546 3.562576 2.348675 4.833860 5.081966 20 C 5.089450 4.065924 1.350424 3.788190 4.037797 21 C 2.868373 4.858453 3.288626 2.400802 3.209482 22 C 1.744174 4.999314 4.712318 2.897177 3.853339 23 C 1.714776 5.954465 7.091468 4.492179 5.400952 24 C 2.544417 6.146463 6.716272 4.925184 5.887644 25 C 3.990230 7.182971 7.785305 6.380155 7.346531 26 C 4.704320 8.089401 9.119765 7.339846 8.292426 27 C 6.080250 9.177573 10.174714 8.674903 9.634584 28 C 6.766690 9.455633 10.072807 9.149872 10.118664 29 C 6.301427 8.704111 8.889784 8.409581 9.369486 30 C 4.984754 7.548728 7.666227 7.024836 7.983352 31 C 8.200716 10.722290 11.340059 10.581034 11.550203 32 H 7.354834 6.835020 5.306944 4.623997 3.686047 33 H 7.408499 7.280975 2.642600 4.951463 4.633570 34 H 2.936990 2.589582 4.465018 2.443226 2.779182 35 H 6.136099 2.692289 4.500851 6.010127 6.339611 36 H 3.746818 5.601275 3.116899 3.330628 4.068870 37 H 2.446051 6.533548 8.118548 5.261446 6.111880 38 H 4.425859 8.117067 9.443322 7.187497 8.107179 39 H 6.780264 9.957294 11.188821 9.467452 10.414287 40 H 7.129253 9.171274 9.043713 9.033759 9.976886 41 H 4.917610 7.102935 6.743060 6.579452 7.510873 42 H 5.280172 6.503234 2.252753 3.356008 3.545015 43 H 4.721299 6.969852 3.798687 2.592772 2.713652 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191559 6.625311 6.143146 0.000000 10 N 15.696498 14.238033 13.665317 7.617262 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431799 12 C 1.320307 2.198975 1.342515 7.193074 14.599736 13 C 3.609721 2.430432 1.454067 4.890225 12.328701 14 C 4.486779 2.878879 2.439497 3.775194 11.375809 15 C 4.932729 3.739824 3.278188 3.614382 11.002032 16 C 5.573218 4.243718 4.211434 4.033137 11.154391 17 C 6.168709 5.200775 5.147019 4.821832 11.390780 18 C 6.430750 5.864750 5.509543 5.078080 11.243660 19 C 5.634065 5.317234 4.700944 5.040548 11.475509 20 C 4.720123 4.224948 3.485169 4.550515 11.526658 21 C 5.786143 4.343543 3.762439 2.408758 9.953242 22 C 7.089325 5.400158 5.043944 1.299906 8.874803 23 C 9.189634 7.251917 7.174480 2.307116 7.768520 24 C 9.305714 7.567682 7.248335 1.377382 6.864560 25 C 10.635756 8.980242 8.574617 2.458834 5.389678 26 C 11.809488 10.034755 9.735144 3.739948 4.831830 27 C 13.046386 11.337749 10.970670 4.878394 3.509033 28 C 13.225873 11.690124 11.177758 5.072475 2.596079 29 C 12.198201 10.808177 10.191490 4.224908 3.510808 30 C 10.868737 9.434222 8.851284 2.839336 4.834512 31 C 14.589288 13.099449 12.550522 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585212 16.197259 33 H 2.150605 3.226506 2.129980 7.328415 14.507513 34 H 5.889077 4.236610 4.478617 4.134647 11.247760 35 H 7.478886 6.949318 6.586819 5.461116 10.934930 36 H 6.036510 4.890827 4.041387 2.560454 9.708407 37 H 10.047040 8.027626 8.066675 3.349926 7.732139 38 H 11.843435 9.940650 9.778033 4.093649 5.635822 39 H 13.956292 12.175504 11.873821 5.844471 3.485906 40 H 12.524027 11.290464 10.572935 4.860200 3.488904 41 H 10.093023 8.809663 8.125786 2.463758 5.654390 42 H 3.931488 3.305207 2.068721 4.940667 12.118872 43 H 4.149092 2.781714 2.084867 5.093277 12.399490 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617349 1.516418 0.000000 15 C 4.671290 4.121615 2.677686 1.553806 0.000000 16 C 5.078922 5.054116 3.893848 2.587368 1.485177 17 C 5.808367 5.750556 4.987138 3.821166 2.457697 18 C 6.371745 5.878884 5.296745 4.361470 2.818461 19 C 5.794095 4.924893 4.472262 3.852106 2.412325 20 C 4.845215 3.857239 3.147828 2.661543 1.475363 21 C 5.491020 4.794367 2.596848 1.472674 1.574180 22 C 6.620950 6.175799 3.877814 2.617460 2.674383 23 C 8.505671 8.401154 6.079051 4.784818 4.870528 24 C 8.805694 8.377619 6.027105 4.829428 4.734179 25 C 10.207649 9.648537 7.301626 6.183460 5.979940 26 C 11.287382 10.867200 8.477669 7.327544 7.201732 27 C 12.582127 12.060248 9.680670 8.578651 8.381641 28 C 12.898044 12.167763 9.858982 8.844915 8.526649 29 C 11.974360 11.100955 8.875751 7.931909 7.532315 30 C 10.607891 9.796091 7.549399 6.561430 6.196444 31 C 14.299088 13.507587 11.220246 10.243108 9.890439 32 H 1.080202 3.134259 4.461995 4.885000 5.445673 33 H 3.149835 1.080281 2.876447 4.058190 4.417598 34 H 5.159950 5.480444 4.171696 2.768437 2.226750 35 H 7.443093 6.928839 6.316724 5.341896 3.790606 36 H 5.964056 4.894539 2.761017 2.186141 2.209845 37 H 9.275507 9.323653 7.023604 5.725047 5.841746 38 H 11.207811 10.977171 8.574265 7.378789 7.371845 39 H 13.433113 12.999483 10.595738 9.473747 9.323057 40 H 12.410240 11.385723 9.264084 8.416701 7.935241 41 H 9.934273 8.985813 6.838206 5.935279 5.485165 42 H 4.143919 2.666088 1.087416 2.175393 2.895814 43 H 3.893050 3.176950 1.093744 2.118359 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745519 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328674 0.000000 21 C 2.636848 3.726709 4.044284 3.615649 2.649894 22 C 3.096314 4.133891 4.643008 4.572928 3.880845 23 C 4.720901 5.567078 6.299789 6.603895 6.139703 24 C 4.842323 5.577537 5.999989 6.180762 5.786184 25 C 6.106181 6.669263 6.902888 7.108074 6.858672 26 C 7.185406 7.738168 8.085883 8.398488 8.166548 27 C 8.395160 8.845854 9.060548 9.374153 9.232089 28 C 8.671343 9.023230 9.011967 9.237257 9.179289 29 C 7.811065 8.135676 7.976689 8.089820 8.045897 30 C 6.495229 6.917456 6.854027 6.941790 6.802591 31 C 10.039986 10.321349 10.227101 10.456817 10.465242 32 H 5.615904 6.274323 6.965814 6.538006 5.694147 33 H 5.520073 6.125508 6.004356 4.883155 3.866479 34 H 1.082884 2.109482 3.402505 3.827952 3.433445 35 H 3.300602 2.195942 1.088185 2.160659 3.330570 36 H 3.478975 4.380940 4.358138 3.684000 2.728039 37 H 5.538263 6.326235 7.149076 7.560649 7.142141 38 H 7.237564 7.865294 8.396886 8.771649 8.476542 39 H 9.261876 9.714677 10.001587 10.371861 10.229780 40 H 8.306398 8.542962 8.202910 8.235185 8.266159 41 H 5.937027 6.333141 6.118852 6.072970 5.935563 42 H 4.305254 5.242185 5.253393 4.230480 2.932719 43 H 4.676237 5.872497 6.281185 5.509591 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540218 1.475023 0.000000 26 C 6.096942 4.721642 3.025050 2.507421 1.400789 27 C 7.281527 5.973492 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209631 4.268498 2.793600 29 C 6.486121 5.516507 4.953228 3.763932 2.421399 30 C 5.124791 4.130411 3.771743 2.484810 1.400264 31 C 8.829763 7.726979 6.623925 5.706903 4.232017 32 H 6.321305 7.339927 9.052542 9.476332 10.909269 33 H 4.999060 6.449850 8.782959 8.594986 9.769448 34 H 2.969140 3.077019 4.280066 4.703076 6.054297 35 H 4.841391 5.243121 6.652485 6.263836 6.981047 36 H 1.085548 2.129266 4.483626 3.906539 4.937326 37 H 4.931063 3.482312 1.080016 2.211309 2.944225 38 H 6.291860 4.839880 2.725612 2.734132 2.161298 39 H 8.227174 6.869161 5.071898 4.655412 3.406644 40 H 6.949092 6.155185 5.896399 4.634514 3.406246 41 H 4.466429 3.729713 4.035397 2.673208 2.145416 42 H 2.752651 4.145292 6.481077 6.199357 7.341289 43 H 3.076889 4.101362 6.080548 6.111891 7.380166 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414728 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926646 13.249838 13.639910 12.770322 11.392988 33 H 11.046712 12.169661 12.156915 11.016201 9.767005 34 H 6.987726 8.268393 8.716418 7.998930 6.666733 35 H 8.113771 8.972426 8.842466 7.824577 6.827716 36 H 6.255981 7.319338 7.302882 6.216851 4.927129 37 H 2.914999 4.248627 5.283833 5.309265 4.310821 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149288 1.083499 42 H 8.599515 9.712804 9.737405 8.652834 7.386890 43 H 8.469161 9.681048 9.932949 9.029706 7.719400 31 32 33 34 35 31 C 0.000000 32 H 15.055166 0.000000 33 H 13.448020 4.165316 0.000000 34 H 10.114868 5.563434 6.090518 0.000000 35 H 9.972463 8.010250 6.995556 4.185517 0.000000 36 H 8.621946 6.890954 4.865852 3.979691 5.081197 37 H 6.626605 9.742622 9.760787 4.969234 7.443496 38 H 4.587933 11.772317 11.255433 6.879417 8.490006 39 H 2.672046 14.060922 13.148011 9.054545 9.897410 40 H 2.673183 13.251734 11.202783 8.614216 7.985265 41 H 4.603184 10.767603 8.885500 6.259317 6.130405 42 H 11.044843 5.193441 2.568809 4.792209 6.214296 43 H 11.292350 4.797413 3.536026 4.764029 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605473 2.255811 0.000000 39 H 8.318936 4.703374 2.462611 0.000000 40 H 6.540174 6.331053 4.957273 4.297940 0.000000 41 H 4.123343 4.781269 4.293427 4.957437 2.486198 42 H 2.492684 7.489866 8.827421 10.679864 8.921166 43 H 3.226469 6.963457 8.497933 10.548406 9.471104 41 42 43 41 H 0.000000 42 H 6.570987 0.000000 43 H 7.095752 1.782416 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): 0.3255871 0.0636694 0.0617264 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 2864.6319848793 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3043. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2855 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3192. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2012 1920. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 2 cycles NFock= 2 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 0.000001649 -0.000000374 0.000000004 2 9 -0.000000617 -0.000002206 0.000000406 3 9 -0.000001767 0.000001342 -0.000000097 4 8 0.000001128 0.000000744 -0.000000189 5 1 0.000001206 0.000000909 -0.000000215 6 7 -0.000000554 0.000002432 -0.000000366 7 7 0.000000553 0.000001748 -0.000000371 8 7 -0.000000053 0.000002134 -0.000000322 9 7 0.000000252 -0.000000142 -0.000000100 10 7 -0.000000287 -0.000002094 0.000000332 11 6 0.000000233 0.000001995 -0.000000323 12 6 -0.000000731 0.000002533 -0.000000395 13 6 0.000000006 0.000002036 -0.000000326 14 6 0.000000284 0.000001089 -0.000000164 15 6 -0.000000564 0.000000163 -0.000000073 16 6 -0.000000275 -0.000000671 0.000000111 17 6 -0.000000875 -0.000001270 0.000000269 18 6 -0.000001932 -0.000001370 0.000000342 19 6 -0.000002201 -0.000000055 0.000000121 20 6 -0.000001524 0.000000341 0.000000046 21 6 -0.000000106 0.000000602 -0.000000031 22 6 0.000000546 0.000000070 -0.000000043 23 6 0.000001690 -0.000000981 0.000000023 24 6 0.000000838 -0.000000735 0.000000078 25 6 0.000000652 -0.000000996 0.000000140 26 6 0.000001331 -0.000001536 0.000000282 27 6 0.000001202 -0.000001517 0.000000344 28 6 0.000000137 -0.000001552 0.000000315 29 6 -0.000000712 -0.000001206 0.000000376 30 6 -0.000000324 -0.000000716 0.000000181 31 6 0.000000017 -0.000001988 0.000000075 32 1 0.000000663 0.000001785 -0.000000336 33 1 -0.000001394 0.000002878 -0.000000389 34 1 0.000000528 -0.000000859 0.000000116 35 1 -0.000002274 -0.000001778 0.000000408 36 1 -0.000000598 0.000001089 -0.000000162 37 1 0.000002271 -0.000001382 0.000000121 38 1 0.000002086 -0.000001662 0.000000157 39 1 0.000001687 -0.000002148 0.000000232 40 1 -0.000001280 -0.000000979 0.000000158 41 1 -0.000000848 -0.000000440 0.000000060 42 1 -0.000000646 0.000002300 -0.000000343 43 1 0.000000604 0.000002463 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002878 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 0.000000420 RMS 0.000000093 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 52 Trust test= 0.00D+00 RLast= 1.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00115 0.00269 0.00477 0.01080 0.01146 Eigenvalues --- 0.01357 0.01532 0.01572 0.01771 0.01789 Eigenvalues --- 0.01798 0.01896 0.01900 0.02039 0.02080 Eigenvalues --- 0.02099 0.02145 0.02151 0.02183 0.02190 Eigenvalues --- 0.02205 0.02218 0.02234 0.02357 0.02398 Eigenvalues --- 0.02497 0.02513 0.02556 0.02584 0.02645 Eigenvalues --- 0.03110 0.03372 0.04594 0.05334 0.05716 Eigenvalues --- 0.05882 0.06161 0.06426 0.07120 0.07611 Eigenvalues --- 0.08297 0.09006 0.09201 0.11114 0.12859 Eigenvalues --- 0.13100 0.14440 0.15729 0.15898 0.15951 Eigenvalues --- 0.15994 0.16003 0.16008 0.16037 0.16108 Eigenvalues --- 0.16529 0.17242 0.17814 0.20361 0.21019 Eigenvalues --- 0.21988 0.22271 0.22729 0.22930 0.23499 Eigenvalues --- 0.23790 0.24011 0.24336 0.24608 0.24872 Eigenvalues --- 0.25013 0.25293 0.25969 0.26197 0.28101 Eigenvalues --- 0.29393 0.29916 0.30895 0.31521 0.32929 Eigenvalues --- 0.33260 0.33553 0.34319 0.34428 0.34844 Eigenvalues --- 0.34993 0.35131 0.35235 0.35297 0.35395 Eigenvalues --- 0.35424 0.35458 0.35579 0.35685 0.35896 Eigenvalues --- 0.35953 0.36196 0.37298 0.40122 0.42062 Eigenvalues --- 0.42482 0.43628 0.45765 0.46054 0.46218 Eigenvalues --- 0.46747 0.47741 0.48524 0.48916 0.49356 Eigenvalues --- 0.50578 0.50987 0.51897 0.52391 0.53837 Eigenvalues --- 0.54882 0.55885 0.56849 0.58701 0.61833 Eigenvalues --- 0.64813 0.67126 1.29740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.58715276D-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: 0.03589 0.96411 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000315 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 0.00000 3.24046 R3 2.53227 -0.00000 -0.00000 0.00000 0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 -0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 -0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 0.00000 -0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 0.00000 -0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 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0.00000 -0.00000 0.00000 0.00748 D92 -3.12394 0.00000 0.00000 -0.00000 0.00000 -3.12394 D93 3.13492 -0.00000 -0.00000 0.00000 -0.00000 3.13492 D94 -0.00544 0.00000 -0.00000 0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 -0.00000 0.00000 -0.00000 -0.00599 D96 3.13684 0.00000 -0.00000 0.00000 -0.00000 3.13684 D97 -0.00384 0.00000 -0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12770 0.00000 -0.00000 0.00000 -0.00000 3.12770 D100 -0.00897 -0.00000 -0.00000 0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 -0.00000 0.00000 -0.00000 -0.00136 D102 -3.14007 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 D103 3.13534 -0.00000 -0.00000 0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 -0.00000 0.00000 -0.00000 -0.00336 D105 0.00282 -0.00000 0.00000 -0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14153 -0.00000 0.00000 -0.00000 0.00000 3.14153 D108 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 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 0.000003 0.000004 YES Predicted change in Energy=-8.595292D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582905 5.331201 7.264148 2 9 0 -1.126009 7.964888 3.820234 3 9 0 3.877071 9.621373 3.832041 4 8 0 3.100079 5.639933 4.899426 5 1 0 3.275093 5.388971 3.970585 6 7 0 5.296557 7.400563 0.961289 7 7 0 4.416029 5.999749 2.488758 8 7 0 4.967719 7.072068 3.097029 9 7 0 2.037252 7.549118 8.475043 10 7 0 -0.334691 9.377319 15.478917 11 6 0 4.635396 6.244799 1.209161 12 6 0 5.483604 7.895722 2.170852 13 6 0 4.926133 7.189533 4.545747 14 6 0 3.519087 6.945290 5.055738 15 6 0 2.407023 8.020739 4.910692 16 6 0 1.047492 7.532772 4.565274 17 6 0 0.103303 8.392289 4.139266 18 6 0 0.339734 9.824166 4.264404 19 6 0 1.628836 10.191331 4.201984 20 6 0 2.656108 9.361242 4.347041 21 6 0 3.043500 7.598263 6.287084 22 6 0 2.260656 6.935971 7.350811 23 6 0 0.956805 5.544706 8.846194 24 6 0 1.298780 6.773331 9.341067 25 6 0 0.947369 7.316160 10.666789 26 6 0 0.338547 6.517229 11.643137 27 6 0 0.005111 7.043013 12.881061 28 6 0 0.283825 8.385922 13.160686 29 6 0 0.897073 9.192508 12.196483 30 6 0 1.225130 8.656909 10.960016 31 6 0 -0.058795 8.935574 14.445030 32 1 0 4.306300 5.565846 0.436144 33 1 0 5.967366 8.828071 2.423254 34 1 0 0.817146 6.480059 4.671919 35 1 0 -0.478118 10.459440 4.598610 36 1 0 3.666276 8.391703 6.688355 37 1 0 0.375638 4.764105 9.314532 38 1 0 0.129678 5.471913 11.442254 39 1 0 -0.465103 6.421885 13.635024 40 1 0 1.111217 10.231494 12.420783 41 1 0 1.700149 9.271243 10.204422 42 1 0 5.297142 8.175419 4.815663 43 1 0 5.570586 6.422170 4.984051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112247 0.000000 3 F 5.953834 5.270189 0.000000 4 O 2.826489 4.942660 4.194627 0.000000 5 H 3.703296 5.101730 4.277242 0.977936 0.000000 6 N 7.602598 7.052757 3.897198 4.840791 4.145923 7 N 5.592665 6.028995 3.900134 2.769930 1.967383 8 N 5.643799 6.201102 2.868573 2.964409 2.541829 9 N 2.567460 5.643255 5.407093 4.190421 5.146711 10 N 9.355783 11.770559 12.387423 11.734195 12.703511 11 C 6.842166 6.555165 4.342327 4.042415 3.195047 12 C 6.908971 6.812652 2.884158 4.267891 3.794780 13 C 4.692577 6.144588 2.742946 2.420914 2.509735 14 C 3.351292 4.913549 2.964289 1.379840 1.912909 15 C 3.667634 3.697909 2.426224 2.479655 2.926354 16 C 3.523848 2.337929 3.592549 2.812048 3.148293 17 C 4.617832 1.340022 3.980750 4.139320 4.371341 18 C 5.543525 2.408859 3.569429 5.052777 5.326689 19 C 5.744547 3.562576 2.348675 4.833860 5.081965 20 C 5.089451 4.065924 1.350424 3.788190 4.037797 21 C 2.868373 4.858453 3.288625 2.400802 3.209482 22 C 1.744174 4.999315 4.712317 2.897177 3.853339 23 C 1.714776 5.954467 7.091467 4.492179 5.400952 24 C 2.544417 6.146463 6.716271 4.925184 5.887643 25 C 3.990230 7.182971 7.785304 6.380155 7.346531 26 C 4.704320 8.089404 9.119763 7.339846 8.292426 27 C 6.080250 9.177574 10.174713 8.674903 9.634584 28 C 6.766690 9.455631 10.072805 9.149872 10.118664 29 C 6.301427 8.704106 8.889782 8.409582 9.369486 30 C 4.984754 7.548724 7.666225 7.024836 7.983352 31 C 8.200716 10.722288 11.340057 10.581034 11.550203 32 H 7.354834 6.835016 5.306944 4.623997 3.686048 33 H 7.408499 7.280975 2.642601 4.951463 4.633570 34 H 2.936991 2.589582 4.465019 2.443226 2.779181 35 H 6.136101 2.692289 4.500851 6.010127 6.339610 36 H 3.746818 5.601275 3.116898 3.330628 4.068869 37 H 2.446051 6.533550 8.118547 5.261446 6.111880 38 H 4.425860 8.117072 9.443321 7.187496 8.107179 39 H 6.780264 9.957297 11.188820 9.467452 10.414286 40 H 7.129253 9.171267 9.043711 9.033760 9.976886 41 H 4.917610 7.102928 6.743058 6.579453 7.510873 42 H 5.280171 6.503235 2.252753 3.356008 3.545015 43 H 4.721298 6.969851 3.798687 2.592771 2.713651 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191559 6.625311 6.143146 0.000000 10 N 15.696498 14.238033 13.665317 7.617262 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431798 12 C 1.320307 2.198975 1.342515 7.193073 14.599736 13 C 3.609721 2.430432 1.454067 4.890225 12.328702 14 C 4.486779 2.878878 2.439497 3.775194 11.375809 15 C 4.932728 3.739822 3.278187 3.614382 11.002031 16 C 5.573217 4.243716 4.211434 4.033136 11.154389 17 C 6.168707 5.200772 5.147017 4.821832 11.390778 18 C 6.430747 5.864747 5.509542 5.078080 11.243658 19 C 5.634063 5.317231 4.700943 5.040548 11.475507 20 C 4.720122 4.224947 3.485168 4.550514 11.526657 21 C 5.786142 4.343543 3.762439 2.408758 9.953242 22 C 7.089325 5.400158 5.043944 1.299906 8.874803 23 C 9.189634 7.251917 7.174480 2.307116 7.768520 24 C 9.305714 7.567682 7.248335 1.377382 6.864560 25 C 10.635756 8.980242 8.574617 2.458834 5.389678 26 C 11.809488 10.034755 9.735144 3.739948 4.831830 27 C 13.046386 11.337749 10.970669 4.878394 3.509033 28 C 13.225873 11.690124 11.177758 5.072475 2.596079 29 C 12.198201 10.808177 10.191491 4.224909 3.510808 30 C 10.868737 9.434222 8.851285 2.839336 4.834512 31 C 14.589287 13.099449 12.550522 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585211 16.197258 33 H 2.150605 3.226506 2.129980 7.328415 14.507513 34 H 5.889077 4.236608 4.478617 4.134646 11.247758 35 H 7.478883 6.949315 6.586818 5.461116 10.934928 36 H 6.036510 4.890827 4.041387 2.560454 9.708407 37 H 10.047041 8.027626 8.066675 3.349926 7.732138 38 H 11.843435 9.940649 9.778032 4.093648 5.635822 39 H 13.956292 12.175504 11.873821 5.844470 3.485906 40 H 12.524027 11.290464 10.572936 4.860200 3.488904 41 H 10.093022 8.809663 8.125787 2.463758 5.654390 42 H 3.931488 3.305207 2.068721 4.940668 12.118873 43 H 4.149091 2.781714 2.084867 5.093279 12.399492 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617349 1.516418 0.000000 15 C 4.671289 4.121614 2.677686 1.553806 0.000000 16 C 5.078920 5.054116 3.893848 2.587368 1.485177 17 C 5.808364 5.750555 4.987138 3.821166 2.457697 18 C 6.371741 5.878882 5.296744 4.361470 2.818461 19 C 5.794093 4.924892 4.472262 3.852107 2.412325 20 C 4.845213 3.857238 3.147828 2.661543 1.475363 21 C 5.491020 4.794367 2.596848 1.472674 1.574181 22 C 6.620950 6.175799 3.877814 2.617460 2.674383 23 C 8.505671 8.401153 6.079051 4.784818 4.870529 24 C 8.805694 8.377619 6.027106 4.829428 4.734179 25 C 10.207649 9.648537 7.301627 6.183460 5.979940 26 C 11.287381 10.867200 8.477669 7.327543 7.201732 27 C 12.582127 12.060247 9.680670 8.578651 8.381641 28 C 12.898044 12.167763 9.858983 8.844915 8.526648 29 C 11.974360 11.100955 8.875753 7.931909 7.532313 30 C 10.607891 9.796091 7.549401 6.561430 6.196442 31 C 14.299088 13.507587 11.220247 10.243108 9.890438 32 H 1.080202 3.134259 4.461995 4.885000 5.445672 33 H 3.149835 1.080281 2.876447 4.058190 4.417598 34 H 5.159949 5.480444 4.171696 2.768436 2.226750 35 H 7.443090 6.928837 6.316724 5.341896 3.790606 36 H 5.964055 4.894539 2.761018 2.186141 2.209845 37 H 9.275507 9.323653 7.023604 5.725047 5.841746 38 H 11.207811 10.977170 8.574264 7.378788 7.371846 39 H 13.433113 12.999483 10.595738 9.473746 9.323058 40 H 12.410240 11.385723 9.264087 8.416702 7.935239 41 H 9.934272 8.985813 6.838208 5.935279 5.485163 42 H 4.143919 2.666088 1.087416 2.175393 2.895814 43 H 3.893050 3.176950 1.093744 2.118359 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745519 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328674 0.000000 21 C 2.636849 3.726709 4.044284 3.615649 2.649894 22 C 3.096314 4.133892 4.643008 4.572929 3.880845 23 C 4.720902 5.567079 6.299790 6.603896 6.139704 24 C 4.842323 5.577537 5.999989 6.180763 5.786183 25 C 6.106180 6.669263 6.902887 7.108074 6.858671 26 C 7.185407 7.738169 8.085885 8.398489 8.166548 27 C 8.395161 8.845855 9.060549 9.374153 9.232089 28 C 8.671342 9.023229 9.011965 9.237256 9.179288 29 C 7.811063 8.135673 7.976685 8.089817 8.045895 30 C 6.495226 6.917452 6.854023 6.941788 6.802589 31 C 10.039985 10.321347 10.227099 10.456816 10.465241 32 H 5.615902 6.274319 6.965810 6.538003 5.694145 33 H 5.520073 6.125507 6.004355 4.883155 3.866479 34 H 1.082884 2.109482 3.402505 3.827952 3.433445 35 H 3.300602 2.195941 1.088185 2.160659 3.330569 36 H 3.478975 4.380940 4.358138 3.684000 2.728039 37 H 5.538263 6.326237 7.149077 7.560651 7.142142 38 H 7.237567 7.865298 8.396890 8.771652 8.476543 39 H 9.261877 9.714679 10.001590 10.371863 10.229780 40 H 8.306394 8.542956 8.202904 8.235181 8.266157 41 H 5.937022 6.333135 6.118845 6.072965 5.935560 42 H 4.305254 5.242186 5.253394 4.230481 2.932720 43 H 4.676237 5.872497 6.281185 5.509591 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540218 1.475023 0.000000 26 C 6.096942 4.721642 3.025051 2.507421 1.400789 27 C 7.281527 5.973491 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209631 4.268498 2.793600 29 C 6.486121 5.516508 4.953227 3.763932 2.421399 30 C 5.124792 4.130411 3.771743 2.484810 1.400264 31 C 8.829763 7.726979 6.623925 5.706903 4.232017 32 H 6.321304 7.339927 9.052542 9.476331 10.909268 33 H 4.999060 6.449849 8.782959 8.594986 9.769448 34 H 2.969140 3.077018 4.280066 4.703076 6.054296 35 H 4.841391 5.243122 6.652487 6.263837 6.981047 36 H 1.085548 2.129266 4.483626 3.906539 4.937326 37 H 4.931063 3.482312 1.080016 2.211309 2.944225 38 H 6.291859 4.839880 2.725612 2.734132 2.161298 39 H 8.227173 6.869161 5.071898 4.655412 3.406644 40 H 6.949093 6.155185 5.896398 4.634514 3.406246 41 H 4.466430 3.729713 4.035396 2.673208 2.145416 42 H 2.752651 4.145293 6.481077 6.199357 7.341289 43 H 3.076890 4.101363 6.080548 6.111892 7.380167 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414728 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926646 13.249838 13.639909 12.770321 11.392987 33 H 11.046711 12.169660 12.156915 11.016202 9.767005 34 H 6.987726 8.268393 8.716417 7.998927 6.666730 35 H 8.113774 8.972428 8.842465 7.824573 6.827712 36 H 6.255981 7.319337 7.302882 6.216852 4.927130 37 H 2.914999 4.248628 5.283833 5.309264 4.310821 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149288 1.083499 42 H 8.599514 9.712804 9.737406 8.652836 7.386892 43 H 8.469161 9.681049 9.932951 9.029710 7.719403 31 32 33 34 35 31 C 0.000000 32 H 15.055165 0.000000 33 H 13.448021 4.165316 0.000000 34 H 10.114866 5.563432 6.090519 0.000000 35 H 9.972461 8.010246 6.995555 4.185517 0.000000 36 H 8.621946 6.890954 4.865852 3.979691 5.081197 37 H 6.626605 9.742622 9.760787 4.969234 7.443498 38 H 4.587933 11.772317 11.255432 6.879419 8.490011 39 H 2.672046 14.060922 13.148010 9.054546 9.897413 40 H 2.673183 13.251733 11.202784 8.614212 7.985258 41 H 4.603184 10.767602 8.885501 6.259313 6.130398 42 H 11.044844 5.193441 2.568809 4.792209 6.214296 43 H 11.292353 4.797413 3.536026 4.764029 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605472 2.255812 0.000000 39 H 8.318936 4.703374 2.462611 0.000000 40 H 6.540175 6.331052 4.957273 4.297940 0.000000 41 H 4.123345 4.781269 4.293427 4.957437 2.486198 42 H 2.492684 7.489866 8.827419 10.679863 8.921169 43 H 3.226470 6.963457 8.497932 10.548406 9.471109 41 42 43 41 H 0.000000 42 H 6.570990 0.000000 43 H 7.095757 1.782416 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): 0.3255872 0.0636694 0.0617264 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 2864.6320469763 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1329. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2356 41. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1329. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 2928 1772. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001614 -0.000000429 -0.000000024 2 9 -0.000000641 -0.000002216 0.000000392 3 9 -0.000001801 0.000001331 -0.000000102 4 8 0.000001130 0.000000741 -0.000000190 5 1 0.000001219 0.000000899 -0.000000210 6 7 -0.000000545 0.000002454 -0.000000391 7 7 0.000000633 0.000001760 -0.000000330 8 7 -0.000000080 0.000002142 -0.000000359 9 7 0.000000210 -0.000000170 0.000000035 10 7 -0.000000256 -0.000002109 0.000000358 11 6 0.000000269 0.000001948 -0.000000317 12 6 -0.000000805 0.000002551 -0.000000353 13 6 0.000000007 0.000002044 -0.000000352 14 6 0.000000271 0.000001087 -0.000000179 15 6 -0.000000559 0.000000225 -0.000000068 16 6 -0.000000221 -0.000000694 0.000000144 17 6 -0.000000894 -0.000001329 0.000000273 18 6 -0.000001885 -0.000001251 0.000000304 19 6 -0.000002130 -0.000000203 0.000000141 20 6 -0.000001570 0.000000415 0.000000033 21 6 -0.000000091 0.000000633 -0.000000077 22 6 0.000000531 0.000000064 -0.000000034 23 6 0.000001682 -0.000000903 0.000000066 24 6 0.000000859 -0.000000708 0.000000079 25 6 0.000000633 -0.000001011 0.000000128 26 6 0.000001347 -0.000001480 0.000000126 27 6 0.000001094 -0.000001839 0.000000221 28 6 0.000000175 -0.000001595 0.000000216 29 6 -0.000000496 -0.000001054 0.000000142 30 6 -0.000000293 -0.000000853 0.000000115 31 6 -0.000000110 -0.000001804 0.000000456 32 1 0.000000681 0.000001769 -0.000000339 33 1 -0.000001412 0.000002876 -0.000000400 34 1 0.000000521 -0.000000870 0.000000115 35 1 -0.000002312 -0.000001769 0.000000418 36 1 -0.000000599 0.000001082 -0.000000151 37 1 0.000002285 -0.000001362 0.000000098 38 1 0.000002044 -0.000001618 0.000000169 39 1 0.000001626 -0.000002141 0.000000290 40 1 -0.000001242 -0.000000933 0.000000228 41 1 -0.000000829 -0.000000450 0.000000116 42 1 -0.000000655 0.000002293 -0.000000343 43 1 0.000000596 0.000002479 -0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002876 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 0.000000154 RMS 0.000000030 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 53 DE= 4.46D-11 DEPred=-8.60D-12 R=-5.18D+00 Trust test=-5.18D+00 RLast= 9.37D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00177 0.00237 0.00418 0.01033 0.01133 Eigenvalues --- 0.01342 0.01530 0.01565 0.01751 0.01795 Eigenvalues --- 0.01810 0.01897 0.01903 0.02043 0.02080 Eigenvalues --- 0.02099 0.02145 0.02151 0.02183 0.02188 Eigenvalues --- 0.02205 0.02218 0.02227 0.02354 0.02391 Eigenvalues --- 0.02498 0.02514 0.02556 0.02589 0.02643 Eigenvalues --- 0.03111 0.03364 0.04601 0.05325 0.05720 Eigenvalues --- 0.05885 0.06111 0.06432 0.07100 0.07609 Eigenvalues --- 0.08285 0.09020 0.09184 0.11013 0.12836 Eigenvalues --- 0.12983 0.14262 0.15734 0.15901 0.15955 Eigenvalues --- 0.15995 0.16002 0.16008 0.16040 0.16115 Eigenvalues --- 0.16543 0.17248 0.17809 0.20358 0.20983 Eigenvalues --- 0.21986 0.22262 0.22691 0.22924 0.23511 Eigenvalues --- 0.23792 0.24000 0.24340 0.24616 0.24864 Eigenvalues --- 0.25013 0.25310 0.25963 0.26237 0.28126 Eigenvalues --- 0.29438 0.29907 0.30888 0.31519 0.32966 Eigenvalues --- 0.33261 0.33565 0.34328 0.34433 0.34825 Eigenvalues --- 0.34996 0.35129 0.35228 0.35299 0.35394 Eigenvalues --- 0.35426 0.35463 0.35581 0.35687 0.35896 Eigenvalues --- 0.35954 0.36196 0.37268 0.40224 0.42115 Eigenvalues --- 0.42482 0.43616 0.45760 0.46057 0.46218 Eigenvalues --- 0.46809 0.47744 0.48528 0.48984 0.49437 Eigenvalues --- 0.50433 0.51107 0.51896 0.52402 0.53769 Eigenvalues --- 0.54828 0.55868 0.56869 0.58695 0.61777 Eigenvalues --- 0.64809 0.67126 1.29740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-2.20371645D-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= 1.76614311D-03 Skip linear search -- no minimum in search direction. 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 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 -0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 -0.00000 0.00000 -0.00000 -0.00000 2.60288 R15 2.18766 -0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 -0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 -0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 -0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 -0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 -0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 -0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A7 2.27677 0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 -0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 -0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90258 -0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 -0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10532 -0.00000 0.00000 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-0.00599 D96 3.13684 0.00000 0.00000 -0.00000 -0.00000 3.13684 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12770 -0.00000 0.00000 -0.00000 -0.00000 3.12770 D100 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 D103 3.13534 -0.00000 0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.395930D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582873 5.331213 7.264139 2 9 0 -1.126000 7.964911 3.820198 3 9 0 3.877090 9.621375 3.832060 4 8 0 3.100064 5.639936 4.899425 5 1 0 3.275087 5.388970 3.970587 6 7 0 5.296559 7.400554 0.961298 7 7 0 4.416041 5.999734 2.488766 8 7 0 4.967720 7.072059 3.097038 9 7 0 2.037243 7.549120 8.475043 10 7 0 -0.334666 9.377303 15.478934 11 6 0 4.635408 6.244784 1.209170 12 6 0 5.483599 7.895716 2.170860 13 6 0 4.926129 7.189524 4.545755 14 6 0 3.519079 6.945290 5.055740 15 6 0 2.407022 8.020745 4.910688 16 6 0 1.047491 7.532785 4.565260 17 6 0 0.103310 8.392306 4.139241 18 6 0 0.339748 9.824181 4.264379 19 6 0 1.628852 10.191344 4.201972 20 6 0 2.656117 9.361248 4.347041 21 6 0 3.043490 7.598265 6.287083 22 6 0 2.260640 6.935976 7.350808 23 6 0 0.956779 5.544716 8.846187 24 6 0 1.298767 6.773336 9.341065 25 6 0 0.947365 7.316160 10.666791 26 6 0 0.338594 6.517213 11.643157 27 6 0 0.005164 7.042993 12.881084 28 6 0 0.283835 8.385913 13.160696 29 6 0 0.897034 9.192515 12.196475 30 6 0 1.225085 8.656921 10.960003 31 6 0 -0.058776 8.935561 14.445043 32 1 0 4.306321 5.565827 0.436152 33 1 0 5.967351 8.828070 2.423262 34 1 0 0.817138 6.480074 4.671904 35 1 0 -0.478105 10.459460 4.598575 36 1 0 3.666267 8.391703 6.688356 37 1 0 0.375603 4.764120 9.314522 38 1 0 0.129762 5.471887 11.442285 39 1 0 -0.465010 6.421852 13.635062 40 1 0 1.111146 10.231511 12.420764 41 1 0 1.700066 9.271267 10.204396 42 1 0 5.297145 8.175406 4.815674 43 1 0 5.570575 6.422155 4.984061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112248 0.000000 3 F 5.953829 5.270192 0.000000 4 O 2.826490 4.942657 4.194627 0.000000 5 H 3.703297 5.101731 4.277248 0.977936 0.000000 6 N 7.602594 7.052736 3.897206 4.840787 4.145919 7 N 5.592669 6.029002 3.900153 2.769933 1.967385 8 N 5.643799 6.201095 2.868579 2.964408 2.541827 9 N 2.567461 5.643276 5.407085 4.190419 5.146711 10 N 9.355783 11.770607 12.387419 11.734193 12.703510 11 C 6.842166 6.555161 4.342346 4.042414 3.195046 12 C 6.908967 6.812628 2.884155 4.267886 3.794776 13 C 4.692578 6.144586 2.742945 2.420913 2.509732 14 C 3.351293 4.913548 2.964287 1.379840 1.912909 15 C 3.667633 3.697909 2.426222 2.479654 2.926358 16 C 3.523848 2.337929 3.592551 2.812046 3.148296 17 C 4.617833 1.340022 3.980752 4.139318 4.371343 18 C 5.543526 2.408858 3.569429 5.052775 5.326691 19 C 5.744549 3.562578 2.348675 4.833861 5.081970 20 C 5.089449 4.065923 1.350425 3.788189 4.037801 21 C 2.868373 4.858457 3.288618 2.400801 3.209483 22 C 1.744174 4.999324 4.712310 2.897176 3.853339 23 C 1.714776 5.954484 7.091462 4.492178 5.400952 24 C 2.544417 6.146488 6.716265 4.925183 5.887643 25 C 3.990230 7.183005 7.785298 6.380153 7.346530 26 C 4.704320 8.089471 9.119759 7.339839 8.292421 27 C 6.080249 9.177642 10.174709 8.674897 9.634581 28 C 6.766689 9.455674 10.072800 9.149870 10.118664 29 C 6.301426 8.704119 8.889774 8.409583 9.369489 30 C 4.984753 7.548728 7.666217 7.024838 7.983355 31 C 8.200715 10.722334 11.340053 10.581032 11.550203 32 H 7.354836 6.835020 5.306967 4.623998 3.686048 33 H 7.408491 7.280941 2.642581 4.951457 4.633564 34 H 2.936990 2.589581 4.465021 2.443225 2.779184 35 H 6.136104 2.692287 4.500850 6.010125 6.339612 36 H 3.746819 5.601277 3.116884 3.330628 4.068870 37 H 2.446052 6.533565 8.118543 5.261447 6.111881 38 H 4.425859 8.117162 9.443318 7.187485 8.107171 39 H 6.780264 9.957383 11.188817 9.467444 10.414281 40 H 7.129252 9.171261 9.043703 9.033764 9.976890 41 H 4.917608 7.102901 6.743047 6.579458 7.510879 42 H 5.280173 6.503235 2.252749 3.356008 3.545013 43 H 4.721300 6.969849 3.798685 2.592770 2.713644 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350639 0.000000 9 N 8.191555 6.625314 6.143145 0.000000 10 N 15.696497 14.238036 13.665314 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825897 15.431801 12 C 1.320307 2.198976 1.342515 7.193067 14.599731 13 C 3.609721 2.430431 1.454067 4.890223 12.328696 14 C 4.486776 2.878884 2.439497 3.775193 11.375809 15 C 4.932722 3.739833 3.278187 3.614387 11.002042 16 C 5.573204 4.243725 4.211430 4.033148 11.154412 17 C 6.168690 5.200781 5.147011 4.821850 11.390816 18 C 6.430731 5.864757 5.509537 5.078098 11.243700 19 C 5.634053 5.317245 4.700942 5.040562 11.475537 20 C 4.720118 4.224961 3.485169 4.550518 11.526669 21 C 5.786139 4.343549 3.762439 2.408758 9.953242 22 C 7.089321 5.400163 5.043943 1.299906 8.874803 23 C 9.189631 7.251920 7.174479 2.307116 7.768519 24 C 9.305710 7.567685 7.248333 1.377382 6.864560 25 C 10.635752 8.980245 8.574615 2.458834 5.389678 26 C 11.809480 10.034751 9.735133 3.739945 4.831830 27 C 13.046379 11.337747 10.970660 4.878392 3.509033 28 C 13.225870 11.690127 11.177755 5.072475 2.596079 29 C 12.198202 10.808185 10.191495 4.224911 3.510808 30 C 10.868738 9.434230 8.851290 2.839340 4.834513 31 C 14.589286 13.099452 12.550519 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585216 16.197265 33 H 2.150605 3.226506 2.129980 7.328405 14.507503 34 H 5.889066 4.236617 4.478614 4.134656 11.247777 35 H 7.478866 6.949325 6.586813 5.461140 10.934983 36 H 6.036508 4.890832 4.041387 2.560452 9.708406 37 H 10.047037 8.027629 8.066675 3.349925 7.732135 38 H 11.843422 9.940639 9.778013 4.093642 5.635823 39 H 13.956283 12.175498 11.873807 5.844467 3.485907 40 H 12.524031 11.290476 10.572945 4.860205 3.488904 41 H 10.093027 8.809676 8.125800 2.463765 5.654390 42 H 3.931490 3.305207 2.068721 4.940665 12.118868 43 H 4.149093 2.781705 2.084866 5.093274 12.399481 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539608 0.000000 14 C 4.066079 3.617344 1.516418 0.000000 15 C 4.671293 4.121603 2.677687 1.553807 0.000000 16 C 5.078921 5.054100 3.893847 2.587367 1.485177 17 C 5.808363 5.750533 4.987136 3.821165 2.457697 18 C 6.371742 5.878861 5.296744 4.361469 2.818460 19 C 5.794099 4.924875 4.472264 3.852109 2.412327 20 C 4.845222 3.857227 3.147829 2.661543 1.475362 21 C 5.491022 4.794362 2.596849 1.472674 1.574181 22 C 6.620951 6.175793 3.877814 2.617459 2.674385 23 C 8.505671 8.401148 6.079050 4.784818 4.870532 24 C 8.805695 8.377612 6.027102 4.829427 4.734184 25 C 10.207650 9.648531 7.301622 6.183459 5.979947 26 C 11.287379 10.867187 8.477652 7.327537 7.201746 27 C 12.582126 12.060235 9.680655 8.578646 8.381655 28 C 12.898046 12.167757 9.858978 8.844914 8.526658 29 C 11.974365 11.100955 8.875758 7.931912 7.532317 30 C 10.607896 9.796091 7.549408 6.561434 6.196444 31 C 14.299091 13.507582 11.220242 10.243107 9.890449 32 H 1.080202 3.134259 4.461994 4.885003 5.445680 33 H 3.149835 1.080281 2.876448 4.058181 4.417579 34 H 5.159949 5.480431 4.171695 2.768436 2.226750 35 H 7.443089 6.928816 6.316725 5.341897 3.790606 36 H 5.964057 4.894534 2.761019 2.186141 2.209845 37 H 9.275508 9.323649 7.023604 5.725048 5.841749 38 H 11.207804 10.977151 8.574237 7.378777 7.371862 39 H 13.433109 12.999467 10.595716 9.473739 9.323075 40 H 12.410248 11.385728 9.264100 8.416708 7.935239 41 H 9.934281 8.985820 6.838227 5.935288 5.485156 42 H 4.143920 2.666089 1.087416 2.175393 2.895817 43 H 3.893045 3.176955 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456650 0.000000 19 C 2.745522 2.359608 1.341824 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636850 3.726712 4.044287 3.615653 2.649893 22 C 3.096319 4.133900 4.643016 4.572935 3.880845 23 C 4.720910 5.567093 6.299803 6.603905 6.139705 24 C 4.842336 5.577558 6.000010 6.180777 5.786187 25 C 6.106197 6.669290 6.902916 7.108093 6.858678 26 C 7.185440 7.738222 8.085938 8.398525 8.166563 27 C 8.395194 8.845909 9.060605 9.374191 9.232104 28 C 8.671362 9.023263 9.012003 9.237282 9.179298 29 C 7.811068 8.135683 7.976698 8.089826 8.045896 30 C 6.495227 6.917456 6.854028 6.941791 6.802588 31 C 10.040006 10.321383 10.227140 10.456844 10.465252 32 H 5.615909 6.274325 6.965817 6.538015 5.694159 33 H 5.520049 6.125475 6.004321 4.883123 3.866455 34 H 1.082884 2.109482 3.402504 3.827955 3.433445 35 H 3.300602 2.195940 1.088186 2.160659 3.330568 36 H 3.478975 4.380942 4.358141 3.684002 2.728035 37 H 5.538270 6.326248 7.149088 7.560659 7.142143 38 H 7.237611 7.865367 8.396958 8.771697 8.476561 39 H 9.261919 9.714746 10.001659 10.371910 10.229800 40 H 8.306390 8.542952 8.202901 8.235179 8.266154 41 H 5.937006 6.333112 6.118822 6.072949 5.935549 42 H 4.305256 5.242187 5.253396 4.230485 2.932723 43 H 4.676236 5.872495 6.281184 5.509594 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096938 4.721640 3.025052 2.507421 1.400788 27 C 7.281524 5.973490 4.408038 3.778605 2.421870 28 C 7.448666 6.305939 5.209629 4.268497 2.793600 29 C 6.486124 5.516509 4.953224 3.763932 2.421399 30 C 5.124795 4.130414 3.771740 2.484810 1.400264 31 C 8.829763 7.726979 6.623924 5.706902 4.232017 32 H 6.321309 7.339931 9.052545 9.476335 10.909273 33 H 4.999050 6.449840 8.782950 8.594976 9.769437 34 H 2.969141 3.077023 4.280074 4.703088 6.054311 35 H 4.841397 5.243133 6.652504 6.263864 6.981085 36 H 1.085548 2.129265 4.483625 3.906537 4.937324 37 H 4.931063 3.482312 1.080016 2.211309 2.944224 38 H 6.291852 4.839874 2.725616 2.734130 2.161298 39 H 8.227169 6.869159 5.071900 4.655412 3.406644 40 H 6.949099 6.155188 5.896395 4.634514 3.406246 41 H 4.466437 3.729718 4.035392 2.673208 2.145416 42 H 2.752653 4.145293 6.481076 6.199354 7.341285 43 H 3.076891 4.101362 6.080545 6.111886 7.380158 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926648 13.249841 13.639915 12.770328 11.392994 33 H 11.046693 12.169643 12.156905 11.016198 9.767002 34 H 6.987757 8.268423 8.716434 7.998930 6.666729 35 H 8.113842 8.972500 8.842514 7.824592 6.827721 36 H 6.255971 7.319329 7.302880 6.216858 4.927137 37 H 2.915003 4.248629 5.283829 5.309258 4.310815 38 H 1.084743 2.134020 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599497 9.712788 9.737401 8.652843 7.386901 43 H 8.469133 9.681023 9.932941 9.029717 7.719413 31 32 33 34 35 31 C 0.000000 32 H 15.055172 0.000000 33 H 13.448010 4.165316 0.000000 34 H 10.114885 5.563438 6.090498 0.000000 35 H 9.972514 8.010252 6.995521 4.185516 0.000000 36 H 8.621944 6.890958 4.865843 3.979691 5.081203 37 H 6.626602 9.742625 9.760779 4.969241 7.443512 38 H 4.587934 11.772316 11.255407 6.879461 8.490098 39 H 2.672046 14.060924 13.147989 9.054584 9.897502 40 H 2.673183 13.251742 11.202786 8.614206 7.985257 41 H 4.603185 10.767611 8.885504 6.259297 6.130372 42 H 11.044839 5.193443 2.568810 4.792210 6.214301 43 H 11.292342 4.797406 3.536036 4.764027 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605455 2.255825 0.000000 39 H 8.318923 4.703378 2.462612 0.000000 40 H 6.540186 6.331044 4.957273 4.297940 0.000000 41 H 4.123362 4.781261 4.293427 4.957438 2.486198 42 H 2.492686 7.489866 8.827391 10.679840 8.921185 43 H 3.226473 6.963455 8.497888 10.548370 9.471127 41 42 43 41 H 0.000000 42 H 6.571013 0.000000 43 H 7.095786 1.782416 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): 0.3255865 0.0636693 0.0617263 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 2864.6314700728 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000054 0.000039 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 580. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2413 1999. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 580. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1795 1303. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 3 cycles NFock= 3 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 0.000001649 -0.000000485 0.000000021 2 9 -0.000000630 -0.000002217 0.000000403 3 9 -0.000001730 0.000001306 -0.000000170 4 8 0.000001144 0.000000735 -0.000000149 5 1 0.000001213 0.000000904 -0.000000252 6 7 -0.000000627 0.000002474 -0.000000352 7 7 0.000000591 0.000001833 -0.000000213 8 7 -0.000000139 0.000002079 -0.000000480 9 7 0.000000195 -0.000000034 0.000000102 10 7 -0.000000281 -0.000002084 0.000000380 11 6 0.000000334 0.000001993 -0.000000460 12 6 -0.000000658 0.000002520 -0.000000296 13 6 0.000000019 0.000002081 -0.000000296 14 6 0.000000230 0.000000935 -0.000000169 15 6 -0.000000415 0.000000310 0.000000172 16 6 -0.000000157 -0.000000829 0.000000148 17 6 -0.000001004 -0.000001258 0.000000206 18 6 -0.000001698 -0.000000825 0.000000272 19 6 -0.000002318 -0.000000845 0.000000307 20 6 -0.000001685 0.000000806 -0.000000113 21 6 -0.000000096 0.000000766 -0.000000273 22 6 0.000000519 -0.000000007 -0.000000042 23 6 0.000001638 -0.000000989 0.000000116 24 6 0.000000913 -0.000000769 -0.000000045 25 6 0.000000615 -0.000001027 0.000000140 26 6 0.000001277 -0.000001530 0.000000307 27 6 0.000001092 -0.000001712 0.000000197 28 6 0.000000135 -0.000001465 0.000000411 29 6 -0.000000559 -0.000001181 0.000000310 30 6 -0.000000261 -0.000000689 0.000000186 31 6 0.000000019 -0.000002008 0.000000010 32 1 0.000000645 0.000001761 -0.000000322 33 1 -0.000001396 0.000002832 -0.000000420 34 1 0.000000507 -0.000000932 0.000000130 35 1 -0.000002300 -0.000001826 0.000000420 36 1 -0.000000610 0.000001019 -0.000000137 37 1 0.000002297 -0.000001328 0.000000051 38 1 0.000002016 -0.000001583 0.000000142 39 1 0.000001621 -0.000002111 0.000000224 40 1 -0.000001224 -0.000000981 0.000000199 41 1 -0.000000800 -0.000000467 0.000000133 42 1 -0.000000666 0.000002300 -0.000000362 43 1 0.000000583 0.000002528 -0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002832 RMS 0.000001103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000055 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 54 DE= -1.02D-10 DEPred=-1.40D-11 R= 7.33D+00 Trust test= 7.33D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00200 0.00234 0.00452 0.01057 0.01119 Eigenvalues --- 0.01352 0.01529 0.01549 0.01753 0.01792 Eigenvalues --- 0.01799 0.01896 0.01902 0.02042 0.02080 Eigenvalues --- 0.02099 0.02146 0.02152 0.02182 0.02188 Eigenvalues --- 0.02205 0.02218 0.02227 0.02356 0.02395 Eigenvalues --- 0.02500 0.02513 0.02557 0.02586 0.02644 Eigenvalues --- 0.03099 0.03303 0.04625 0.05314 0.05712 Eigenvalues --- 0.05884 0.06076 0.06434 0.07098 0.07607 Eigenvalues --- 0.08279 0.09005 0.09186 0.10993 0.12807 Eigenvalues --- 0.13073 0.14147 0.15738 0.15898 0.15951 Eigenvalues --- 0.15994 0.16002 0.16008 0.16039 0.16110 Eigenvalues --- 0.16528 0.17156 0.17814 0.20361 0.20975 Eigenvalues --- 0.21985 0.22242 0.22691 0.22911 0.23502 Eigenvalues --- 0.23786 0.24006 0.24338 0.24602 0.24862 Eigenvalues --- 0.25012 0.25288 0.25958 0.26183 0.27998 Eigenvalues --- 0.29335 0.29850 0.30829 0.31444 0.32894 Eigenvalues --- 0.33234 0.33500 0.34331 0.34427 0.34838 Eigenvalues --- 0.34998 0.35127 0.35234 0.35297 0.35395 Eigenvalues --- 0.35426 0.35462 0.35581 0.35688 0.35899 Eigenvalues --- 0.35953 0.36198 0.37187 0.40118 0.42093 Eigenvalues --- 0.42483 0.43577 0.45765 0.46030 0.46222 Eigenvalues --- 0.46732 0.47740 0.48525 0.48860 0.49351 Eigenvalues --- 0.50540 0.50953 0.51946 0.52386 0.53769 Eigenvalues --- 0.54856 0.55914 0.56833 0.58707 0.61843 Eigenvalues --- 0.64813 0.67017 1.29724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-3.37331804D-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= 2.00037071D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 -0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 -0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 -0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04093 -0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 0.00000 0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 -0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 -0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 -0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10532 0.00000 0.00000 -0.00000 -0.00000 2.10532 A26 2.03695 -0.00000 0.00000 0.00000 0.00000 2.03695 A27 2.14564 0.00000 0.00000 0.00000 0.00000 2.14564 A28 1.94359 -0.00000 0.00000 -0.00000 -0.00000 1.94359 A29 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A30 2.10554 0.00000 0.00000 0.00000 0.00000 2.10555 A31 2.10126 -0.00000 0.00000 0.00000 0.00000 2.10126 A32 2.08428 0.00000 0.00000 -0.00000 -0.00000 2.08428 A33 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A34 2.11203 0.00000 0.00000 0.00000 0.00000 2.11204 A35 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A36 2.07906 -0.00000 0.00000 -0.00000 -0.00000 2.07906 A37 2.00525 -0.00000 0.00000 -0.00000 -0.00000 2.00525 A38 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 A39 2.18534 0.00000 0.00000 0.00000 0.00000 2.18534 A40 2.17334 0.00000 0.00000 0.00000 0.00000 2.17335 A41 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 A42 2.13774 0.00000 0.00000 0.00000 0.00000 2.13774 A43 2.07011 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.19238 D60 -2.54930 0.00000 0.00000 0.00000 0.00000 -2.54930 D61 2.32753 -0.00000 0.00000 0.00000 0.00000 2.32753 D62 -0.02939 -0.00000 0.00000 0.00000 0.00000 -0.02939 D63 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D64 -0.20508 -0.00000 0.00000 0.00000 0.00000 -0.20508 D65 -0.01840 -0.00000 0.00000 -0.00000 -0.00000 -0.01840 D66 2.92186 -0.00000 0.00000 -0.00000 -0.00000 2.92186 D67 -2.82269 -0.00000 0.00000 0.00000 0.00000 -2.82269 D68 0.53623 -0.00000 0.00000 0.00000 0.00000 0.53623 D69 0.51590 -0.00000 0.00000 0.00000 0.00000 0.51590 D70 -2.40836 0.00000 0.00000 0.00000 0.00000 -2.40836 D71 -0.28212 -0.00000 0.00000 -0.00000 -0.00000 -0.28212 D72 2.62557 -0.00000 0.00000 -0.00000 -0.00000 2.62557 D73 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72193 D74 -0.25477 -0.00000 0.00000 -0.00000 -0.00000 -0.25477 D75 -0.14306 0.00000 0.00000 0.00001 0.00001 -0.14305 D76 2.98584 0.00000 0.00000 0.00001 0.00001 2.98585 D77 1.17345 0.00000 0.00000 0.00001 0.00001 1.17345 D78 -1.98085 0.00000 0.00000 0.00001 0.00001 -1.98084 D79 -2.75552 0.00000 0.00000 0.00001 0.00001 -2.75551 D80 0.37337 0.00000 0.00000 0.00001 0.00001 0.37338 D81 0.01167 -0.00000 0.00000 -0.00000 -0.00000 0.01167 D82 -3.13820 -0.00000 0.00000 -0.00000 -0.00000 -3.13821 D83 -3.12472 0.00000 0.00000 -0.00000 -0.00000 -3.12472 D84 0.00859 -0.00000 0.00000 -0.00000 -0.00000 0.00859 D85 -3.00739 -0.00000 0.00000 -0.00003 -0.00003 -3.00743 D86 0.13490 -0.00000 0.00000 -0.00003 -0.00003 0.13487 D87 0.14283 -0.00000 0.00000 -0.00003 -0.00003 0.14280 D88 -2.99806 -0.00000 0.00000 -0.00003 -0.00003 -2.99809 D89 -3.13341 0.00000 0.00000 0.00000 0.00000 -3.13341 D90 0.01836 0.00000 0.00000 -0.00000 -0.00000 0.01836 D91 0.00748 0.00000 0.00000 -0.00000 -0.00000 0.00748 D92 -3.12393 -0.00000 0.00000 -0.00000 -0.00000 -3.12393 D93 3.13492 -0.00000 0.00000 -0.00000 -0.00000 3.13492 D94 -0.00544 -0.00000 0.00000 0.00000 0.00000 -0.00544 D95 -0.00599 -0.00000 0.00000 0.00000 0.00000 -0.00599 D96 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00336 -0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.015461D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582906 5.331200 7.264149 2 9 0 -1.126005 7.964898 3.820235 3 9 0 3.877080 9.621372 3.832047 4 8 0 3.100076 5.639932 4.899426 5 1 0 3.275088 5.388971 3.970584 6 7 0 5.296553 7.400563 0.961288 7 7 0 4.416022 5.999749 2.488755 8 7 0 4.967717 7.072065 3.097028 9 7 0 2.037253 7.549117 8.475044 10 7 0 -0.334699 9.377321 15.478914 11 6 0 4.635388 6.244801 1.209159 12 6 0 5.483604 7.895719 2.170852 13 6 0 4.926134 7.189527 4.545746 14 6 0 3.519087 6.945288 5.055738 15 6 0 2.407026 8.020740 4.910694 16 6 0 1.047493 7.532777 4.565275 17 6 0 0.103307 8.392296 4.139267 18 6 0 0.339742 9.824172 4.264406 19 6 0 1.628845 10.191335 4.201987 20 6 0 2.656114 9.361243 4.347044 21 6 0 3.043503 7.598261 6.287085 22 6 0 2.260658 6.935969 7.350812 23 6 0 0.956806 5.544705 8.846195 24 6 0 1.298781 6.773330 9.341068 25 6 0 0.947369 7.316159 10.666790 26 6 0 0.338564 6.517223 11.643143 27 6 0 0.005126 7.043008 12.881066 28 6 0 0.283821 8.385922 13.160685 29 6 0 0.897052 9.192513 12.196475 30 6 0 1.225112 8.656914 10.960009 31 6 0 -0.058801 8.935575 14.445027 32 1 0 4.306289 5.565850 0.436140 33 1 0 5.967369 8.828066 2.423255 34 1 0 0.817145 6.480064 4.671920 35 1 0 -0.478108 10.459448 4.598612 36 1 0 3.666280 8.391700 6.688356 37 1 0 0.375637 4.764105 9.314533 38 1 0 0.129711 5.471903 11.442266 39 1 0 -0.465075 6.421876 13.635035 40 1 0 1.111182 10.231503 12.420770 41 1 0 1.700118 9.271252 10.204410 42 1 0 5.297147 8.175411 4.815664 43 1 0 5.570584 6.422160 4.984047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112251 0.000000 3 F 5.953833 5.270190 0.000000 4 O 2.826488 4.942659 4.194627 0.000000 5 H 3.703294 5.101728 4.277243 0.977936 0.000000 6 N 7.602598 7.052752 3.897198 4.840791 4.145924 7 N 5.592664 6.028989 3.900134 2.769931 1.967383 8 N 5.643798 6.201099 2.868572 2.964409 2.541830 9 N 2.567461 5.643255 5.407090 4.190420 5.146710 10 N 9.355783 11.770553 12.387419 11.734195 12.703510 11 C 6.842165 6.555159 4.342328 4.042415 3.195048 12 C 6.908971 6.812649 2.884158 4.267891 3.794781 13 C 4.692576 6.144588 2.742946 2.420913 2.509735 14 C 3.351292 4.913549 2.964288 1.379840 1.912909 15 C 3.667636 3.697909 2.426223 2.479655 2.926354 16 C 3.523851 2.337929 3.592550 2.812047 3.148291 17 C 4.617836 1.340022 3.980751 4.139320 4.371340 18 C 5.543529 2.408859 3.569429 5.052777 5.326687 19 C 5.744550 3.562577 2.348675 4.833860 5.081965 20 C 5.089452 4.065924 1.350424 3.788190 4.037796 21 C 2.868373 4.858454 3.288623 2.400802 3.209482 22 C 1.744174 4.999316 4.712315 2.897176 3.853338 23 C 1.714776 5.954471 7.091466 4.492178 5.400951 24 C 2.544417 6.146464 6.716269 4.925184 5.887643 25 C 3.990230 7.182970 7.785301 6.380154 7.346530 26 C 4.704320 8.089415 9.119761 7.339844 8.292424 27 C 6.080250 9.177582 10.174710 8.674902 9.634583 28 C 6.766689 9.455627 10.072801 9.149872 10.118664 29 C 6.301427 8.704092 8.889777 8.409582 9.369487 30 C 4.984753 7.548709 7.666221 7.024837 7.983352 31 C 8.200715 10.722283 11.340054 10.581034 11.550203 32 H 7.354834 6.835009 5.306944 4.623998 3.686048 33 H 7.408498 7.280973 2.642601 4.951463 4.633571 34 H 2.936993 2.589582 4.465020 2.443226 2.779180 35 H 6.136106 2.692289 4.500850 6.010126 6.339608 36 H 3.746818 5.601275 3.116894 3.330628 4.068870 37 H 2.446051 6.533554 8.118546 5.261445 6.111879 38 H 4.425860 8.117094 9.443320 7.187493 8.107176 39 H 6.780264 9.957311 11.188818 9.467449 10.414285 40 H 7.129252 9.171244 9.043705 9.033761 9.976886 41 H 4.917609 7.102903 6.743052 6.579455 7.510874 42 H 5.280171 6.503236 2.252753 3.356008 3.545015 43 H 4.721296 6.969850 3.798686 2.592769 2.713649 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191559 6.625310 6.143147 0.000000 10 N 15.696498 14.238033 13.665318 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825895 15.431798 12 C 1.320307 2.198975 1.342515 7.193073 14.599737 13 C 3.609721 2.430432 1.454067 4.890227 12.328705 14 C 4.486779 2.878878 2.439497 3.775194 11.375810 15 C 4.932726 3.739820 3.278186 3.614381 11.002030 16 C 5.573214 4.243712 4.211431 4.033135 11.154385 17 C 6.168703 5.200767 5.147014 4.821832 11.390773 18 C 6.430742 5.864742 5.509538 5.078080 11.243654 19 C 5.634059 5.317227 4.700941 5.040548 11.475505 20 C 4.720120 4.224944 3.485166 4.550513 11.526654 21 C 5.786142 4.343542 3.762439 2.408758 9.953242 22 C 7.089325 5.400157 5.043944 1.299906 8.874803 23 C 9.189634 7.251916 7.174479 2.307116 7.768519 24 C 9.305713 7.567681 7.248335 1.377382 6.864560 25 C 10.635755 8.980241 8.574618 2.458834 5.389678 26 C 11.809486 10.034753 9.735142 3.739947 4.831830 27 C 13.046385 11.337748 10.970668 4.878393 3.509033 28 C 13.225872 11.690124 11.177759 5.072475 2.596079 29 C 12.198202 10.808178 10.191494 4.224909 3.510808 30 C 10.868738 9.434223 8.851288 2.839337 4.834512 31 C 14.589287 13.099449 12.550523 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585211 16.197257 33 H 2.150605 3.226506 2.129980 7.328415 14.507515 34 H 5.889075 4.236606 4.478615 4.134645 11.247754 35 H 7.478878 6.949310 6.586814 5.461117 10.934923 36 H 6.036509 4.890827 4.041387 2.560455 9.708409 37 H 10.047040 8.027625 8.066674 3.349925 7.732137 38 H 11.843432 9.940646 9.778027 4.093646 5.635823 39 H 13.956290 12.175502 11.873818 5.844469 3.485906 40 H 12.524028 11.290466 10.572941 4.860202 3.488903 41 H 10.093024 8.809665 8.125793 2.463761 5.654390 42 H 3.931489 3.305206 2.068721 4.940669 12.118877 43 H 4.149091 2.781713 2.084866 5.093281 12.399499 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066077 3.617349 1.516418 0.000000 15 C 4.671287 4.121613 2.677686 1.553806 0.000000 16 C 5.078916 5.054114 3.893848 2.587368 1.485177 17 C 5.808359 5.750552 4.987137 3.821166 2.457697 18 C 6.371735 5.878879 5.296744 4.361469 2.818461 19 C 5.794088 4.924889 4.472263 3.852107 2.412326 20 C 4.845211 3.857237 3.147828 2.661543 1.475363 21 C 5.491019 4.794367 2.596849 1.472674 1.574181 22 C 6.620949 6.175798 3.877815 2.617460 2.674384 23 C 8.505670 8.401153 6.079051 4.784818 4.870530 24 C 8.805693 8.377618 6.027106 4.829428 4.734179 25 C 10.207648 9.648537 7.301628 6.183460 5.979939 26 C 11.287380 10.867198 8.477666 7.327542 7.201734 27 C 12.582126 12.060246 9.680669 8.578650 8.381642 28 C 12.898043 12.167764 9.858986 8.844916 8.526647 29 C 11.974360 11.100957 8.875759 7.931911 7.532310 30 C 10.607891 9.796093 7.549407 6.561432 6.196438 31 C 14.299087 13.507588 11.220250 10.243109 9.890437 32 H 1.080202 3.134259 4.461995 4.884999 5.445669 33 H 3.149835 1.080281 2.876447 4.058190 4.417597 34 H 5.159947 5.480443 4.171696 2.768437 2.226750 35 H 7.443083 6.928834 6.316724 5.341896 3.790606 36 H 5.964055 4.894538 2.761019 2.186141 2.209845 37 H 9.275507 9.323653 7.023604 5.725047 5.841747 38 H 11.207809 10.977166 8.574257 7.378785 7.371850 39 H 13.433111 12.999480 10.595734 9.473745 9.323060 40 H 12.410240 11.385727 9.264096 8.416704 7.935234 41 H 9.934272 8.985818 6.838219 5.935283 5.485156 42 H 4.143919 2.666088 1.087416 2.175393 2.895816 43 H 3.893049 3.176950 1.093744 2.118358 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328674 0.000000 21 C 2.636849 3.726710 4.044285 3.615650 2.649894 22 C 3.096314 4.133893 4.643010 4.572930 3.880845 23 C 4.720903 5.567082 6.299794 6.603898 6.139704 24 C 4.842323 5.577539 5.999990 6.180764 5.786183 25 C 6.106179 6.669262 6.902888 7.108074 6.858670 26 C 7.185412 7.738178 8.085894 8.398495 8.166550 27 C 8.395164 8.845862 9.060556 9.374158 9.232090 28 C 8.671339 9.023226 9.011963 9.237255 9.179286 29 C 7.811054 8.135661 7.976673 8.089809 8.045889 30 C 6.495217 6.917441 6.854011 6.941780 6.802584 31 C 10.039981 10.321343 10.227096 10.456814 10.465239 32 H 5.615897 6.274313 6.965803 6.537998 5.694142 33 H 5.520072 6.125505 6.004352 4.883153 3.866478 34 H 1.082884 2.109482 3.402505 3.827953 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380940 4.358138 3.684000 2.728038 37 H 5.538265 6.326240 7.149080 7.560653 7.142142 38 H 7.237577 7.865315 8.396906 8.771663 8.476547 39 H 9.261884 9.714690 10.001601 10.371871 10.229783 40 H 8.306382 8.542938 8.202885 8.235167 8.266149 41 H 5.937007 6.333114 6.118823 6.072949 5.935551 42 H 4.305256 5.242187 5.253396 4.230484 2.932722 43 H 4.676236 5.872496 6.281184 5.509592 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096941 4.721642 3.025051 2.507421 1.400788 27 C 7.281526 5.973491 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209630 4.268498 2.793600 29 C 6.486122 5.516508 4.953226 3.763932 2.421399 30 C 5.124793 4.130412 3.771742 2.484810 1.400264 31 C 8.829763 7.726979 6.623925 5.706902 4.232016 32 H 6.321304 7.339926 9.052541 9.476330 10.909267 33 H 4.999060 6.449849 8.782958 8.594986 9.769448 34 H 2.969140 3.077019 4.280067 4.703075 6.054294 35 H 4.841392 5.243124 6.652491 6.263839 6.981048 36 H 1.085548 2.129266 4.483626 3.906539 4.937327 37 H 4.931063 3.482312 1.080016 2.211309 2.944225 38 H 6.291857 4.839878 2.725614 2.734131 2.161298 39 H 8.227172 6.869160 5.071899 4.655412 3.406643 40 H 6.949095 6.155186 5.896397 4.634514 3.406246 41 H 4.466432 3.729715 4.035395 2.673208 2.145416 42 H 2.752652 4.145293 6.481076 6.199358 7.341291 43 H 3.076891 4.101364 6.080547 6.111893 7.380170 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926645 13.249837 13.639908 12.770319 11.392986 33 H 11.046709 12.169659 12.156916 11.016205 9.767009 34 H 6.987730 8.268395 8.716413 7.998918 6.666721 35 H 8.113785 8.972437 8.842462 7.824559 6.827698 36 H 6.255979 7.319336 7.302884 6.216857 4.927135 37 H 2.915000 4.248628 5.283832 5.309262 4.310819 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149288 1.083499 42 H 8.599512 9.712803 9.737409 8.652844 7.386899 43 H 8.469157 9.681048 9.932957 9.029721 7.719414 31 32 33 34 35 31 C 0.000000 32 H 15.055164 0.000000 33 H 13.448022 4.165316 0.000000 34 H 10.114862 5.563429 6.090518 0.000000 35 H 9.972457 8.010238 6.995553 4.185516 0.000000 36 H 8.621948 6.890953 4.865851 3.979690 5.081197 37 H 6.626604 9.742621 9.760786 4.969235 7.443502 38 H 4.587934 11.772316 11.255427 6.879428 8.490032 39 H 2.672046 14.060921 13.148007 9.054551 9.897428 40 H 2.673183 13.251731 11.202790 8.614199 7.985234 41 H 4.603185 10.767601 8.885506 6.259298 6.130371 42 H 11.044848 5.193441 2.568809 4.792211 6.214299 43 H 11.292359 4.797413 3.536026 4.764028 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605467 2.255816 0.000000 39 H 8.318933 4.703375 2.462611 0.000000 40 H 6.540182 6.331049 4.957273 4.297940 0.000000 41 H 4.123354 4.781266 4.293427 4.957437 2.486198 42 H 2.492686 7.489865 8.827412 10.679859 8.921180 43 H 3.226473 6.963456 8.497922 10.548401 9.471125 41 42 43 41 H 0.000000 42 H 6.571002 0.000000 43 H 7.095775 1.782416 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): 0.3255874 0.0636694 0.0617263 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 2864.6321617988 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000045 -0.000031 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2349 1498. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1510. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3329 327. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 4 cycles NFock= 4 Conv=0.45D-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 0.000001707 -0.000000371 -0.000000063 2 9 -0.000000665 -0.000002192 0.000000389 3 9 -0.000001909 0.000001328 -0.000000089 4 8 0.000001140 0.000000735 -0.000000165 5 1 0.000001217 0.000000910 -0.000000231 6 7 -0.000000671 0.000002380 -0.000000381 7 7 0.000000675 0.000001766 -0.000000401 8 7 -0.000000092 0.000002119 -0.000000232 9 7 0.000000198 -0.000000231 0.000000047 10 7 -0.000000255 -0.000002092 0.000000429 11 6 0.000000314 0.000002005 -0.000000397 12 6 -0.000000764 0.000002546 -0.000000422 13 6 0.000000011 0.000002064 -0.000000351 14 6 0.000000247 0.000001037 -0.000000258 15 6 -0.000000750 0.000000288 -0.000000075 16 6 -0.000000274 -0.000000610 0.000000118 17 6 -0.000000662 -0.000001588 0.000000366 18 6 -0.000002157 -0.000001277 0.000000265 19 6 -0.000001946 -0.000000107 0.000000151 20 6 -0.000001344 0.000000292 0.000000033 21 6 -0.000000100 0.000000624 -0.000000036 22 6 0.000000429 0.000000005 -0.000000095 23 6 0.000001641 -0.000000838 0.000000068 24 6 0.000000874 -0.000000635 0.000000178 25 6 0.000000654 -0.000001002 0.000000083 26 6 0.000001361 -0.000001443 0.000000118 27 6 0.000001102 -0.000001854 0.000000236 28 6 0.000000186 -0.000001574 0.000000227 29 6 -0.000000505 -0.000001063 0.000000090 30 6 -0.000000333 -0.000000882 0.000000150 31 6 -0.000000110 -0.000001838 0.000000347 32 1 0.000000704 0.000001784 -0.000000289 33 1 -0.000001397 0.000002884 -0.000000385 34 1 0.000000539 -0.000000751 0.000000107 35 1 -0.000002341 -0.000001736 0.000000425 36 1 -0.000000554 0.000001088 -0.000000125 37 1 0.000002269 -0.000001390 0.000000119 38 1 0.000002073 -0.000001644 0.000000178 39 1 0.000001649 -0.000002142 0.000000298 40 1 -0.000001256 -0.000000945 0.000000225 41 1 -0.000000845 -0.000000446 0.000000124 42 1 -0.000000672 0.000002307 -0.000000340 43 1 0.000000613 0.000002487 -0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002884 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 0.000000253 RMS 0.000000057 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 55 DE= 5.82D-11 DEPred=-1.02D-11 R=-5.73D+00 Trust test=-5.73D+00 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00140 0.00240 0.00452 0.01066 0.01136 Eigenvalues --- 0.01358 0.01538 0.01558 0.01760 0.01795 Eigenvalues --- 0.01799 0.01897 0.01904 0.02043 0.02082 Eigenvalues --- 0.02099 0.02145 0.02151 0.02182 0.02188 Eigenvalues --- 0.02205 0.02218 0.02231 0.02358 0.02400 Eigenvalues --- 0.02501 0.02515 0.02556 0.02585 0.02645 Eigenvalues --- 0.03100 0.03347 0.04617 0.05329 0.05716 Eigenvalues --- 0.05875 0.06147 0.06460 0.07114 0.07626 Eigenvalues --- 0.08282 0.09022 0.09200 0.11059 0.12772 Eigenvalues --- 0.13091 0.14435 0.15736 0.15899 0.15957 Eigenvalues --- 0.15995 0.16003 0.16007 0.16040 0.16107 Eigenvalues --- 0.16551 0.17248 0.17816 0.20362 0.21000 Eigenvalues --- 0.21988 0.22273 0.22698 0.22924 0.23500 Eigenvalues --- 0.23791 0.24016 0.24327 0.24603 0.24882 Eigenvalues --- 0.25013 0.25285 0.25973 0.26217 0.28083 Eigenvalues --- 0.29345 0.29915 0.30888 0.31452 0.32958 Eigenvalues --- 0.33268 0.33549 0.34340 0.34431 0.34834 Eigenvalues --- 0.34999 0.35130 0.35234 0.35296 0.35396 Eigenvalues --- 0.35426 0.35464 0.35582 0.35687 0.35897 Eigenvalues --- 0.35952 0.36212 0.37252 0.40146 0.42074 Eigenvalues --- 0.42483 0.43598 0.45767 0.46015 0.46241 Eigenvalues --- 0.46721 0.47759 0.48529 0.48882 0.49382 Eigenvalues --- 0.50554 0.50962 0.51916 0.52393 0.53869 Eigenvalues --- 0.54875 0.55925 0.56859 0.58711 0.61856 Eigenvalues --- 0.64835 0.67151 1.29745 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-7.17960605D-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: 0.32033 0.67967 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 -0.00000 0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 -0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 0.00000 2.55193 R5 1.84803 0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60752 0.00000 -0.00000 0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 -0.00000 0.00000 0.00000 2.49502 R9 2.55234 0.00000 0.00000 -0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 -0.00000 0.00000 2.53699 R12 2.74779 0.00000 -0.00000 0.00000 -0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 -0.00000 -0.00000 0.00000 -0.00000 2.60288 R15 2.18766 0.00000 -0.00000 0.00000 -0.00000 2.18766 R16 2.04129 -0.00000 -0.00000 0.00000 0.00000 2.04129 R17 2.04143 0.00000 -0.00000 0.00000 -0.00000 2.04143 R18 2.86562 0.00000 0.00000 -0.00000 0.00000 2.86562 R19 2.05492 -0.00000 -0.00000 0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 -0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 -0.00000 0.00000 2.93627 R22 2.78295 0.00000 -0.00000 0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 -0.00000 0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 -0.00000 0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 -0.00000 0.00000 2.97477 R26 2.54359 -0.00000 -0.00000 0.00000 -0.00000 2.54359 R27 2.04635 -0.00000 -0.00000 0.00000 -0.00000 2.04635 R28 2.75267 0.00000 -0.00000 0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 -0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 0.00000 0.00000 -0.00000 0.00000 2.51083 R32 2.79206 0.00000 -0.00000 0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 -0.00000 0.00000 2.05139 R34 2.58511 -0.00000 -0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 0.00000 0.00000 -0.00000 0.00000 2.04093 R36 2.78739 -0.00000 -0.00000 0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 -0.00000 0.00000 -0.00000 2.64612 R39 2.61854 0.00000 0.00000 -0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 -0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 -0.00000 0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 -0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 -0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 -0.00000 0.00000 1.87132 A3 1.79418 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0.00000 -0.00000 3.08463 D55 -2.44611 0.00000 -0.00000 0.00000 -0.00000 -2.44612 D56 0.53763 -0.00000 -0.00000 0.00000 -0.00000 0.53763 D57 1.27399 -0.00000 -0.00000 0.00000 -0.00000 1.27399 D58 -2.02545 -0.00000 -0.00000 0.00000 -0.00000 -2.02545 D59 -0.19238 0.00000 -0.00000 0.00000 -0.00000 -0.19238 D60 -2.54930 0.00000 -0.00000 0.00000 -0.00000 -2.54930 D61 2.32753 0.00000 -0.00000 0.00000 0.00000 2.32753 D62 -0.02939 0.00000 -0.00000 0.00000 -0.00000 -0.02939 D63 3.13785 -0.00000 -0.00000 0.00000 -0.00000 3.13785 D64 -0.20508 -0.00000 -0.00000 0.00000 -0.00000 -0.20508 D65 -0.01840 0.00000 0.00000 -0.00000 0.00000 -0.01840 D66 2.92186 -0.00000 0.00000 -0.00000 -0.00000 2.92186 D67 -2.82269 -0.00000 -0.00000 0.00000 -0.00000 -2.82269 D68 0.53623 0.00000 -0.00000 0.00000 -0.00000 0.53623 D69 0.51590 -0.00000 -0.00000 0.00000 -0.00000 0.51590 D70 -2.40836 -0.00000 -0.00000 0.00000 -0.00000 -2.40836 D71 -0.28212 0.00000 0.00000 -0.00000 -0.00000 -0.28212 D72 2.62557 0.00000 0.00000 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D91 0.00748 -0.00000 0.00000 0.00000 0.00000 0.00748 D92 -3.12393 0.00000 0.00000 -0.00000 0.00000 -3.12393 D93 3.13492 0.00000 0.00000 -0.00000 -0.00000 3.13492 D94 -0.00544 0.00000 -0.00000 -0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 -0.00000 -0.00000 -0.00000 -0.00599 D96 3.13684 0.00000 -0.00000 0.00000 -0.00000 3.13684 D97 -0.00384 0.00000 -0.00000 0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 -0.00000 0.00000 -3.14051 D99 3.12770 -0.00000 -0.00000 0.00000 -0.00000 3.12770 D100 -0.00897 -0.00000 -0.00000 0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14007 -0.00000 0.00000 -0.00000 0.00000 -3.14007 D103 3.13534 -0.00000 -0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 -0.00000 -0.00000 -0.00000 -0.00336 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14003 -0.00000 0.00000 -0.00000 0.00000 -3.14003 D107 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 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 0.000016 0.000004 NO Predicted change in Energy=-2.263173D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582891 5.331205 7.264144 2 9 0 -1.126001 7.964912 3.820219 3 9 0 3.877089 9.621372 3.832056 4 8 0 3.100068 5.639934 4.899425 5 1 0 3.275084 5.388970 3.970584 6 7 0 5.296554 7.400558 0.961292 7 7 0 4.416026 5.999742 2.488759 8 7 0 4.967717 7.072060 3.097031 9 7 0 2.037249 7.549118 8.475044 10 7 0 -0.334690 9.377313 15.478921 11 6 0 4.635393 6.244794 1.209162 12 6 0 5.483602 7.895715 2.170855 13 6 0 4.926132 7.189522 4.545750 14 6 0 3.519084 6.945288 5.055739 15 6 0 2.407026 8.020743 4.910692 16 6 0 1.047493 7.532784 4.565269 17 6 0 0.103311 8.392306 4.139257 18 6 0 0.339750 9.824181 4.264396 19 6 0 1.628854 10.191341 4.201982 20 6 0 2.656120 9.361246 4.347045 21 6 0 3.043499 7.598261 6.287085 22 6 0 2.260651 6.935972 7.350810 23 6 0 0.956794 5.544710 8.846192 24 6 0 1.298776 6.773332 9.341067 25 6 0 0.947367 7.316159 10.666791 26 6 0 0.338589 6.517215 11.643153 27 6 0 0.005153 7.042997 12.881078 28 6 0 0.283825 8.385918 13.160689 29 6 0 0.897031 9.192517 12.196470 30 6 0 1.225088 8.656920 10.960002 31 6 0 -0.058794 8.935569 14.445033 32 1 0 4.306297 5.565842 0.436144 33 1 0 5.967363 8.828064 2.423258 34 1 0 0.817141 6.480072 4.671913 35 1 0 -0.478100 10.459459 4.598597 36 1 0 3.666277 8.391699 6.688357 37 1 0 0.375621 4.764112 9.314528 38 1 0 0.129756 5.471889 11.442283 39 1 0 -0.465027 6.421859 13.635054 40 1 0 1.111142 10.231513 12.420758 41 1 0 1.700074 9.271264 10.204396 42 1 0 5.297149 8.175404 4.815669 43 1 0 5.570578 6.422152 4.984051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112253 0.000000 3 F 5.953832 5.270192 0.000000 4 O 2.826488 4.942658 4.194627 0.000000 5 H 3.703295 5.101729 4.277245 0.977936 0.000000 6 N 7.602596 7.052743 3.897201 4.840789 4.145922 7 N 5.592666 6.028993 3.900142 2.769932 1.967384 8 N 5.643798 6.201096 2.868575 2.964409 2.541828 9 N 2.567461 5.643264 5.407087 4.190420 5.146710 10 N 9.355782 11.770572 12.387418 11.734194 12.703510 11 C 6.842165 6.555157 4.342335 4.042415 3.195047 12 C 6.908969 6.812638 2.884157 4.267889 3.794779 13 C 4.692576 6.144587 2.742945 2.420913 2.509733 14 C 3.351292 4.913548 2.964287 1.379840 1.912909 15 C 3.667635 3.697909 2.426223 2.479654 2.926355 16 C 3.523851 2.337929 3.592550 2.812046 3.148293 17 C 4.617837 1.340022 3.980751 4.139319 4.371341 18 C 5.543530 2.408859 3.569429 5.052776 5.326688 19 C 5.744551 3.562578 2.348675 4.833860 5.081967 20 C 5.089452 4.065923 1.350425 3.788189 4.037798 21 C 2.868373 4.858455 3.288620 2.400802 3.209482 22 C 1.744174 4.999320 4.712312 2.897176 3.853339 23 C 1.714776 5.954479 7.091464 4.492178 5.400951 24 C 2.544417 6.146475 6.716266 4.925183 5.887643 25 C 3.990230 7.182985 7.785299 6.380153 7.346530 26 C 4.704320 8.089447 9.119760 7.339841 8.292422 27 C 6.080249 9.177614 10.174710 8.674899 9.634581 28 C 6.766689 9.455645 10.072800 9.149871 10.118663 29 C 6.301426 8.704094 8.889775 8.409583 9.369488 30 C 4.984753 7.548708 7.666218 7.024838 7.983354 31 C 8.200715 10.722302 11.340052 10.581032 11.550202 32 H 7.354834 6.835010 5.306954 4.623998 3.686048 33 H 7.408495 7.280958 2.642592 4.951460 4.633568 34 H 2.936993 2.589582 4.465021 2.443225 2.779182 35 H 6.136107 2.692288 4.500850 6.010125 6.339610 36 H 3.746819 5.601276 3.116888 3.330628 4.068870 37 H 2.446052 6.533561 8.118544 5.261446 6.111879 38 H 4.425859 8.117138 9.443319 7.187488 8.107172 39 H 6.780264 9.957353 11.188817 9.467445 10.414282 40 H 7.129252 9.171236 9.043702 9.033763 9.976889 41 H 4.917609 7.102885 6.743048 6.579458 7.510877 42 H 5.280171 6.503237 2.252751 3.356008 3.545014 43 H 4.721296 6.969849 3.798685 2.592769 2.713646 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191557 6.625312 6.143146 0.000000 10 N 15.696497 14.238034 13.665318 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431799 12 C 1.320307 2.198976 1.342515 7.193071 14.599735 13 C 3.609721 2.430431 1.454067 4.890225 12.328703 14 C 4.486777 2.878880 2.439497 3.775194 11.375810 15 C 4.932723 3.739825 3.278186 3.614384 11.002034 16 C 5.573208 4.243716 4.211430 4.033141 11.154395 17 C 6.168695 5.200771 5.147012 4.821839 11.390789 18 C 6.430735 5.864747 5.509536 5.078088 11.243671 19 C 5.634054 5.317234 4.700940 5.040554 11.475517 20 C 4.720118 4.224951 3.485167 4.550515 11.526659 21 C 5.786140 4.343545 3.762439 2.408758 9.953242 22 C 7.089323 5.400159 5.043943 1.299906 8.874803 23 C 9.189632 7.251917 7.174479 2.307116 7.768518 24 C 9.305712 7.567683 7.248334 1.377382 6.864560 25 C 10.635753 8.980243 8.574616 2.458834 5.389678 26 C 11.809483 10.034751 9.735136 3.739945 4.831830 27 C 13.046382 11.337746 10.970663 4.878392 3.509033 28 C 13.225871 11.690125 11.177758 5.072475 2.596079 29 C 12.198203 10.808182 10.191497 4.224911 3.510808 30 C 10.868738 9.434227 8.851291 2.839339 4.834512 31 C 14.589286 13.099450 12.550522 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585212 16.197260 33 H 2.150605 3.226506 2.129980 7.328411 14.507511 34 H 5.889070 4.236609 4.478614 4.134649 11.247762 35 H 7.478870 6.949315 6.586813 5.461127 10.934946 36 H 6.036508 4.890829 4.041387 2.560454 9.708409 37 H 10.047039 8.027627 8.066674 3.349925 7.732135 38 H 11.843426 9.940641 9.778018 4.093643 5.635823 39 H 13.956286 12.175499 11.873811 5.844468 3.485906 40 H 12.524031 11.290472 10.572946 4.860204 3.488903 41 H 10.093026 8.809672 8.125800 2.463764 5.654390 42 H 3.931489 3.305207 2.068721 4.940668 12.118876 43 H 4.149092 2.781709 2.084866 5.093279 12.399494 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617347 1.516418 0.000000 15 C 4.671288 4.121608 2.677687 1.553806 0.000000 16 C 5.078917 5.054107 3.893848 2.587368 1.485177 17 C 5.808358 5.750542 4.987137 3.821165 2.457697 18 C 6.371735 5.878869 5.296744 4.361469 2.818460 19 C 5.794091 4.924881 4.472264 3.852107 2.412326 20 C 4.845214 3.857231 3.147829 2.661542 1.475362 21 C 5.491020 4.794364 2.596849 1.472674 1.574181 22 C 6.620949 6.175796 3.877814 2.617459 2.674385 23 C 8.505670 8.401150 6.079050 4.784818 4.870531 24 C 8.805693 8.377615 6.027105 4.829428 4.734181 25 C 10.207648 9.648535 7.301626 6.183459 5.979943 26 C 11.287378 10.867191 8.477658 7.327539 7.201741 27 C 12.582125 12.060240 9.680661 8.578647 8.381649 28 C 12.898044 12.167761 9.858983 8.844915 8.526651 29 C 11.974362 11.100958 8.875763 7.931913 7.532311 30 C 10.607893 9.796094 7.549411 6.561434 6.196438 31 C 14.299088 13.507586 11.220248 10.243108 9.890441 32 H 1.080202 3.134259 4.461994 4.885001 5.445672 33 H 3.149835 1.080281 2.876448 4.058186 4.417589 34 H 5.159946 5.480437 4.171696 2.768437 2.226750 35 H 7.443083 6.928824 6.316725 5.341896 3.790606 36 H 5.964056 4.894536 2.761020 2.186141 2.209845 37 H 9.275507 9.323651 7.023604 5.725048 5.841748 38 H 11.207805 10.977156 8.574243 7.378779 7.371858 39 H 13.433109 12.999472 10.595723 9.473741 9.323069 40 H 12.410244 11.385731 9.264104 8.416708 7.935233 41 H 9.934277 8.985822 6.838229 5.935287 5.485152 42 H 4.143919 2.666089 1.087416 2.175393 2.895818 43 H 3.893047 3.176952 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745521 2.359607 1.341824 0.000000 20 C 2.445112 2.738404 2.363622 1.328675 0.000000 21 C 2.636849 3.726711 4.044286 3.615651 2.649893 22 C 3.096317 4.133897 4.643013 4.572933 3.880845 23 C 4.720907 5.567089 6.299800 6.603903 6.139705 24 C 4.842329 5.577548 6.000000 6.180770 5.786185 25 C 6.106187 6.669274 6.902900 7.108083 6.858673 26 C 7.185428 7.738203 8.085919 8.398513 8.166558 27 C 8.395180 8.845887 9.060582 9.374176 9.232098 28 C 8.671347 9.023240 9.011979 9.237266 9.179290 29 C 7.811055 8.135663 7.976676 8.089811 8.045890 30 C 6.495216 6.917439 6.854011 6.941779 6.802582 31 C 10.039990 10.321358 10.227113 10.456826 10.465244 32 H 5.615900 6.274315 6.965806 6.538003 5.694148 33 H 5.520061 6.125491 6.004337 4.883139 3.866467 34 H 1.082884 2.109482 3.402504 3.827954 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330568 36 H 3.478975 4.380940 4.358139 3.684001 2.728036 37 H 5.538268 6.326245 7.149085 7.560657 7.142143 38 H 7.237599 7.865349 8.396940 8.771686 8.476557 39 H 9.261904 9.714723 10.001635 10.371893 10.229793 40 H 8.306377 8.542932 8.202879 8.235164 8.266146 41 H 5.936997 6.333098 6.118807 6.072939 5.935544 42 H 4.305257 5.242188 5.253397 4.230485 2.932723 43 H 4.676236 5.872495 6.281184 5.509593 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096939 4.721640 3.025052 2.507421 1.400788 27 C 7.281525 5.973490 4.408037 3.778605 2.421870 28 C 7.448666 6.305939 5.209629 4.268497 2.793600 29 C 6.486124 5.516509 4.953225 3.763932 2.421399 30 C 5.124795 4.130413 3.771740 2.484810 1.400264 31 C 8.829763 7.726979 6.623924 5.706902 4.232016 32 H 6.321305 7.339928 9.052542 9.476332 10.909269 33 H 4.999055 6.449845 8.782955 8.594981 9.769444 34 H 2.969140 3.077020 4.280071 4.703081 6.054300 35 H 4.841394 5.243128 6.652499 6.263851 6.981064 36 H 1.085548 2.129266 4.483626 3.906539 4.937326 37 H 4.931063 3.482312 1.080016 2.211309 2.944224 38 H 6.291853 4.839875 2.725616 2.734131 2.161298 39 H 8.227170 6.869159 5.071900 4.655412 3.406643 40 H 6.949098 6.155188 5.896395 4.634514 3.406246 41 H 4.466436 3.729717 4.035393 2.673208 2.145416 42 H 2.752653 4.145293 6.481076 6.199356 7.341289 43 H 3.076892 4.101363 6.080546 6.111891 7.380166 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926646 13.249838 13.639910 12.770323 11.392989 33 H 11.046700 12.169651 12.156912 11.016204 9.767008 34 H 6.987745 8.268410 8.716420 7.998918 6.666719 35 H 8.113818 8.972471 8.842483 7.824563 6.827698 36 H 6.255974 7.319332 7.302883 6.216860 4.927139 37 H 2.915002 4.248629 5.283830 5.309259 4.310816 38 H 1.084743 2.134020 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395477 2.149288 1.083499 42 H 8.599503 9.712795 9.737407 8.652848 7.386905 43 H 8.469143 9.681035 9.932952 9.029726 7.719421 31 32 33 34 35 31 C 0.000000 32 H 15.055167 0.000000 33 H 13.448018 4.165316 0.000000 34 H 10.114870 5.563431 6.090509 0.000000 35 H 9.972479 8.010241 6.995538 4.185516 0.000000 36 H 8.621947 6.890955 4.865848 3.979691 5.081199 37 H 6.626602 9.742622 9.760783 4.969238 7.443509 38 H 4.587934 11.772315 11.255415 6.879450 8.490075 39 H 2.672046 14.060922 13.147997 9.054570 9.897471 40 H 2.673183 13.251735 11.202792 8.614194 7.985227 41 H 4.603185 10.767604 8.885510 6.259288 6.130353 42 H 11.044846 5.193442 2.568809 4.792211 6.214301 43 H 11.292354 4.797410 3.536031 4.764027 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605459 2.255823 0.000000 39 H 8.318927 4.703377 2.462612 0.000000 40 H 6.540188 6.331045 4.957273 4.297940 0.000000 41 H 4.123363 4.781262 4.293427 4.957438 2.486198 42 H 2.492687 7.489865 8.827398 10.679848 8.921190 43 H 3.226474 6.963455 8.497900 10.548383 9.471136 41 42 43 41 H 0.000000 42 H 6.571015 0.000000 43 H 7.095791 1.782416 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): 0.3255871 0.0636694 0.0617263 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 2864.6319323900 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000027 0.000020 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2834. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 2413 1999. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3049. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3329 327. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001685 -0.000000462 -0.000000014 2 9 -0.000000568 -0.000002181 0.000000430 3 9 -0.000001780 0.000001340 -0.000000171 4 8 0.000001167 0.000000726 -0.000000161 5 1 0.000001197 0.000000910 -0.000000246 6 7 -0.000000638 0.000002443 -0.000000382 7 7 0.000000619 0.000001827 -0.000000290 8 7 -0.000000104 0.000002094 -0.000000344 9 7 0.000000177 -0.000000111 0.000000053 10 7 -0.000000260 -0.000002106 0.000000360 11 6 0.000000328 0.000002016 -0.000000434 12 6 -0.000000715 0.000002489 -0.000000372 13 6 0.000000014 0.000002053 -0.000000343 14 6 0.000000231 0.000000945 -0.000000202 15 6 -0.000000558 0.000000285 0.000000112 16 6 -0.000000257 -0.000000709 0.000000099 17 6 -0.000000906 -0.000001401 0.000000242 18 6 -0.000001950 -0.000001049 0.000000296 19 6 -0.000002210 -0.000000452 0.000000225 20 6 -0.000001506 0.000000550 -0.000000027 21 6 -0.000000067 0.000000677 -0.000000159 22 6 0.000000431 0.000000005 -0.000000031 23 6 0.000001638 -0.000000920 0.000000073 24 6 0.000000913 -0.000000684 0.000000052 25 6 0.000000629 -0.000001015 0.000000112 26 6 0.000001302 -0.000001485 0.000000161 27 6 0.000001020 -0.000001983 0.000000138 28 6 0.000000195 -0.000001591 0.000000187 29 6 -0.000000400 -0.000001013 0.000000053 30 6 -0.000000259 -0.000000831 0.000000127 31 6 -0.000000149 -0.000001749 0.000000574 32 1 0.000000667 0.000001769 -0.000000306 33 1 -0.000001384 0.000002851 -0.000000398 34 1 0.000000524 -0.000000861 0.000000123 35 1 -0.000002288 -0.000001808 0.000000418 36 1 -0.000000568 0.000001058 -0.000000126 37 1 0.000002291 -0.000001351 0.000000085 38 1 0.000002023 -0.000001594 0.000000155 39 1 0.000001581 -0.000002116 0.000000295 40 1 -0.000001206 -0.000000934 0.000000261 41 1 -0.000000786 -0.000000469 0.000000149 42 1 -0.000000675 0.000002318 -0.000000342 43 1 0.000000603 0.000002515 -0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002851 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 0.000000294 RMS 0.000000046 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 56 DE= -6.68D-11 DEPred=-2.26D-11 R= 2.95D+00 Trust test= 2.95D+00 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00217 0.00231 0.00416 0.01043 0.01132 Eigenvalues --- 0.01341 0.01530 0.01560 0.01756 0.01792 Eigenvalues --- 0.01800 0.01895 0.01903 0.02042 0.02081 Eigenvalues --- 0.02099 0.02146 0.02152 0.02182 0.02188 Eigenvalues --- 0.02205 0.02218 0.02229 0.02359 0.02392 Eigenvalues --- 0.02506 0.02515 0.02556 0.02585 0.02646 Eigenvalues --- 0.03112 0.03348 0.04635 0.05325 0.05718 Eigenvalues --- 0.05877 0.06091 0.06447 0.07099 0.07608 Eigenvalues --- 0.08273 0.09016 0.09185 0.11020 0.12822 Eigenvalues --- 0.13017 0.14214 0.15743 0.15898 0.15956 Eigenvalues --- 0.15995 0.16003 0.16007 0.16038 0.16109 Eigenvalues --- 0.16553 0.17236 0.17817 0.20370 0.20988 Eigenvalues --- 0.21983 0.22250 0.22686 0.22920 0.23508 Eigenvalues --- 0.23795 0.23990 0.24332 0.24605 0.24857 Eigenvalues --- 0.25013 0.25284 0.25952 0.26181 0.28066 Eigenvalues --- 0.29380 0.29903 0.30843 0.31469 0.32967 Eigenvalues --- 0.33265 0.33559 0.34347 0.34426 0.34827 Eigenvalues --- 0.34999 0.35131 0.35235 0.35294 0.35395 Eigenvalues --- 0.35426 0.35465 0.35580 0.35690 0.35897 Eigenvalues --- 0.35951 0.36210 0.37248 0.40120 0.42073 Eigenvalues --- 0.42483 0.43566 0.45764 0.46006 0.46165 Eigenvalues --- 0.46710 0.47750 0.48523 0.48849 0.49325 Eigenvalues --- 0.50433 0.50981 0.51941 0.52394 0.53757 Eigenvalues --- 0.54836 0.55893 0.56860 0.58685 0.61804 Eigenvalues --- 0.64842 0.67138 1.29754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-3.52555576D-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= 2.16805632D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 -0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 -0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 -0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 -0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04093 -0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 -0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 -0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 -0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90259 A18 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10532 0.00000 0.00000 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0.00000 0.00000 -0.19238 D60 -2.54930 -0.00000 0.00000 0.00000 0.00000 -2.54930 D61 2.32753 -0.00000 0.00000 -0.00000 -0.00000 2.32753 D62 -0.02939 -0.00000 0.00000 -0.00000 -0.00000 -0.02939 D63 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D64 -0.20508 -0.00000 0.00000 0.00000 0.00000 -0.20508 D65 -0.01840 -0.00000 0.00000 -0.00000 -0.00000 -0.01840 D66 2.92186 -0.00000 0.00000 0.00000 0.00000 2.92186 D67 -2.82269 -0.00000 0.00000 0.00000 0.00000 -2.82269 D68 0.53623 -0.00000 0.00000 0.00000 0.00000 0.53623 D69 0.51590 -0.00000 0.00000 0.00000 0.00000 0.51590 D70 -2.40836 0.00000 0.00000 0.00000 0.00000 -2.40836 D71 -0.28212 0.00000 0.00000 0.00000 0.00000 -0.28212 D72 2.62557 -0.00000 0.00000 -0.00000 -0.00000 2.62557 D73 2.72193 -0.00000 0.00000 -0.00001 -0.00001 2.72193 D74 -0.25477 -0.00000 0.00000 -0.00000 -0.00000 -0.25477 D75 -0.14305 -0.00000 0.00000 0.00001 0.00001 -0.14304 D76 2.98584 0.00000 0.00000 0.00001 0.00001 2.98585 D77 1.17345 -0.00000 0.00000 0.00001 0.00001 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3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 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 0.000028 0.000004 NO Predicted change in Energy=-1.541618D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582916 5.331195 7.264152 2 9 0 -1.126010 7.964889 3.820250 3 9 0 3.877070 9.621371 3.832036 4 8 0 3.100082 5.639931 4.899425 5 1 0 3.275091 5.388971 3.970582 6 7 0 5.296556 7.400565 0.961285 7 7 0 4.416019 5.999755 2.488752 8 7 0 4.967717 7.072069 3.097025 9 7 0 2.037255 7.549116 8.475043 10 7 0 -0.334705 9.377327 15.478909 11 6 0 4.635387 6.244805 1.209155 12 6 0 5.483608 7.895720 2.170849 13 6 0 4.926135 7.189532 4.545743 14 6 0 3.519090 6.945288 5.055737 15 6 0 2.407026 8.020737 4.910695 16 6 0 1.047493 7.532771 4.565281 17 6 0 0.103302 8.392288 4.139278 18 6 0 0.339735 9.824165 4.264417 19 6 0 1.628837 10.191329 4.201993 20 6 0 2.656109 9.361241 4.347043 21 6 0 3.043506 7.598260 6.287085 22 6 0 2.260663 6.935967 7.350813 23 6 0 0.956814 5.544702 8.846197 24 6 0 1.298785 6.773329 9.341067 25 6 0 0.947370 7.316160 10.666788 26 6 0 0.338545 6.517230 11.643135 27 6 0 0.005105 7.043016 12.881057 28 6 0 0.283818 8.385925 13.160682 29 6 0 0.897070 9.192510 12.196479 30 6 0 1.225131 8.656909 10.960013 31 6 0 -0.058806 8.935580 14.445023 32 1 0 4.306286 5.565856 0.436137 33 1 0 5.967376 8.828066 2.423252 34 1 0 0.817148 6.480058 4.671925 35 1 0 -0.478115 10.459439 4.598629 36 1 0 3.666283 8.391700 6.688355 37 1 0 0.375649 4.764100 9.314535 38 1 0 0.129675 5.471914 11.442252 39 1 0 -0.465113 6.421889 13.635019 40 1 0 1.111213 10.231496 12.420778 41 1 0 1.700152 9.271242 10.204420 42 1 0 5.297144 8.175418 4.815660 43 1 0 5.570589 6.422169 4.984045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112248 0.000000 3 F 5.953836 5.270188 0.000000 4 O 2.826489 4.942661 4.194626 0.000000 5 H 3.703295 5.101729 4.277240 0.977936 0.000000 6 N 7.602601 7.052765 3.897195 4.840793 4.145925 7 N 5.592664 6.028991 3.900126 2.769930 1.967383 8 N 5.643799 6.201105 2.868570 2.964410 2.541831 9 N 2.567461 5.643245 5.407095 4.190421 5.146711 10 N 9.355784 11.770534 12.387424 11.734197 12.703512 11 C 6.842166 6.555166 4.342320 4.042416 3.195048 12 C 6.908974 6.812662 2.884160 4.267893 3.794783 13 C 4.692576 6.144589 2.742947 2.420914 2.509736 14 C 3.351292 4.913549 2.964290 1.379840 1.912908 15 C 3.667636 3.697909 2.426224 2.479655 2.926352 16 C 3.523850 2.337929 3.592548 2.812048 3.148291 17 C 4.617833 1.340022 3.980749 4.139321 4.371340 18 C 5.543526 2.408859 3.569429 5.052778 5.326687 19 C 5.744548 3.562576 2.348675 4.833860 5.081963 20 C 5.089453 4.065924 1.350424 3.788190 4.037795 21 C 2.868373 4.858452 3.288628 2.400802 3.209482 22 C 1.744174 4.999311 4.712319 2.897177 3.853339 23 C 1.714776 5.954461 7.091469 4.492179 5.400952 24 C 2.544417 6.146452 6.716273 4.925185 5.887643 25 C 3.990230 7.182955 7.785305 6.380156 7.346531 26 C 4.704320 8.089385 9.119765 7.339847 8.292426 27 C 6.080250 9.177553 10.174714 8.674905 9.634585 28 C 6.766690 9.455609 10.072806 9.149873 10.118665 29 C 6.301427 8.704086 8.889782 8.409582 9.369486 30 C 4.984754 7.548707 7.666226 7.024836 7.983351 31 C 8.200716 10.722265 11.340058 10.581035 11.550204 32 H 7.354834 6.835014 5.306935 4.623997 3.686048 33 H 7.408502 7.280989 2.642609 4.951465 4.633573 34 H 2.936993 2.589582 4.465018 2.443227 2.779179 35 H 6.136102 2.692289 4.500851 6.010127 6.339608 36 H 3.746818 5.601273 3.116902 3.330628 4.068869 37 H 2.446051 6.533544 8.118549 5.261446 6.111879 38 H 4.425860 8.117055 9.443323 7.187498 8.107180 39 H 6.780264 9.957275 11.188821 9.467453 10.414288 40 H 7.129253 9.171247 9.043711 9.033760 9.976885 41 H 4.917610 7.102913 6.743059 6.579453 7.510872 42 H 5.280171 6.503235 2.252755 3.356008 3.545016 43 H 4.721296 6.969852 3.798688 2.592771 2.713654 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191561 6.625309 6.143148 0.000000 10 N 15.696500 14.238032 13.665320 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825895 15.431798 12 C 1.320307 2.198975 1.342515 7.193076 14.599740 13 C 3.609721 2.430432 1.454067 4.890227 12.328706 14 C 4.486780 2.878876 2.439497 3.775195 11.375811 15 C 4.932730 3.739817 3.278187 3.614379 11.002027 16 C 5.573221 4.243711 4.211434 4.033130 11.154378 17 C 6.168714 5.200767 5.147019 4.821823 11.390759 18 C 6.430754 5.864742 5.509543 5.078070 11.243637 19 C 5.634067 5.317225 4.700943 5.040541 11.475493 20 C 4.720123 4.224940 3.485167 4.550512 11.526650 21 C 5.786144 4.343541 3.762439 2.408758 9.953242 22 C 7.089327 5.400156 5.043944 1.299906 8.874803 23 C 9.189637 7.251916 7.174481 2.307116 7.768521 24 C 9.305716 7.567681 7.248336 1.377382 6.864561 25 C 10.635757 8.980241 8.574619 2.458834 5.389679 26 C 11.809490 10.034755 9.735146 3.739948 4.831830 27 C 13.046388 11.337749 10.970672 4.878394 3.509034 28 C 13.225874 11.690123 11.177760 5.072475 2.596079 29 C 12.198202 10.808175 10.191492 4.224908 3.510808 30 C 10.868738 9.434220 8.851286 2.839336 4.834513 31 C 14.589289 13.099448 12.550525 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585210 16.197256 33 H 2.150605 3.226506 2.129980 7.328420 14.507519 34 H 5.889081 4.236604 4.478618 4.134641 11.247749 35 H 7.478890 6.949310 6.586819 5.461104 10.934900 36 H 6.036511 4.890825 4.041387 2.560455 9.708409 37 H 10.047043 8.027625 8.066675 3.349925 7.732139 38 H 11.843438 9.940650 9.778035 4.093649 5.635823 39 H 13.956295 12.175505 11.873824 5.844471 3.485907 40 H 12.524027 11.290462 10.572936 4.860200 3.488904 41 H 10.093022 8.809660 8.125787 2.463758 5.654390 42 H 3.931488 3.305206 2.068721 4.940670 12.118878 43 H 4.149091 2.781718 2.084867 5.093282 12.399501 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539607 0.000000 14 C 4.066077 3.617351 1.516418 0.000000 15 C 4.671286 4.121618 2.677686 1.553806 0.000000 16 C 5.078919 5.054122 3.893849 2.587368 1.485177 17 C 5.808364 5.750563 4.987139 3.821166 2.457698 18 C 6.371740 5.878891 5.296745 4.361470 2.818461 19 C 5.794089 4.924899 4.472262 3.852106 2.412324 20 C 4.845209 3.857243 3.147828 2.661543 1.475363 21 C 5.491019 4.794369 2.596848 1.472674 1.574180 22 C 6.620949 6.175801 3.877815 2.617460 2.674383 23 C 8.505671 8.401156 6.079052 4.784818 4.870528 24 C 8.805694 8.377621 6.027108 4.829429 4.734177 25 C 10.207648 9.648540 7.301630 6.183461 5.979936 26 C 11.287382 10.867203 8.477673 7.327544 7.201729 27 C 12.582127 12.060251 9.680674 8.578652 8.381637 28 C 12.898043 12.167766 9.858987 8.844916 8.526644 29 C 11.974358 11.100957 8.875756 7.931910 7.532309 30 C 10.607889 9.796093 7.549403 6.561431 6.196438 31 C 14.299087 13.507591 11.220252 10.243109 9.890434 32 H 1.080202 3.134259 4.461995 4.884999 5.445667 33 H 3.149835 1.080281 2.876447 4.058194 4.417606 34 H 5.159948 5.480450 4.171697 2.768437 2.226750 35 H 7.443088 6.928846 6.316724 5.341895 3.790606 36 H 5.964054 4.894541 2.761018 2.186141 2.209845 37 H 9.275508 9.323655 7.023605 5.725047 5.841746 38 H 11.207813 10.977174 8.574268 7.378790 7.371843 39 H 13.433114 12.999487 10.595742 9.473748 9.323054 40 H 12.410237 11.385725 9.264089 8.416702 7.935234 41 H 9.934270 8.985815 6.838210 5.935279 5.485159 42 H 4.143918 2.666088 1.087416 2.175393 2.895814 43 H 3.893052 3.176947 1.093744 2.118359 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745518 2.359605 1.341824 0.000000 20 C 2.445112 2.738404 2.363624 1.328674 0.000000 21 C 2.636848 3.726708 4.044282 3.615648 2.649894 22 C 3.096312 4.133888 4.643004 4.572926 3.880845 23 C 4.720899 5.567075 6.299786 6.603892 6.139703 24 C 4.842318 5.577528 5.999979 6.180756 5.786181 25 C 6.106172 6.669250 6.902874 7.108064 6.858667 26 C 7.185398 7.738155 8.085870 8.398479 8.166544 27 C 8.395151 8.845839 9.060532 9.374141 9.232084 28 C 8.671331 9.023212 9.011946 9.237243 9.179282 29 C 7.811053 8.135657 7.976667 8.089804 8.045889 30 C 6.495217 6.917438 6.854007 6.941777 6.802584 31 C 10.039974 10.321329 10.227079 10.456802 10.465235 32 H 5.615898 6.274316 6.965806 6.537997 5.694139 33 H 5.520083 6.125521 6.004369 4.883168 3.866489 34 H 1.082884 2.109482 3.402505 3.827951 3.433445 35 H 3.300602 2.195942 1.088185 2.160659 3.330570 36 H 3.478974 4.380938 4.358136 3.683999 2.728040 37 H 5.538261 6.326232 7.149073 7.560648 7.142141 38 H 7.237559 7.865285 8.396876 8.771643 8.476539 39 H 9.261868 9.714663 10.001572 10.371851 10.229775 40 H 8.306384 8.542940 8.202885 8.235167 8.266151 41 H 5.937014 6.333122 6.118831 6.072955 5.935555 42 H 4.305255 5.242186 5.253394 4.230480 2.932719 43 H 4.676238 5.872497 6.281185 5.509591 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540218 1.475023 0.000000 26 C 6.096942 4.721642 3.025050 2.507421 1.400789 27 C 7.281527 5.973492 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209631 4.268498 2.793600 29 C 6.486121 5.516507 4.953227 3.763932 2.421399 30 C 5.124791 4.130411 3.771743 2.484810 1.400264 31 C 8.829763 7.726979 6.623926 5.706903 4.232017 32 H 6.321303 7.339926 9.052542 9.476330 10.909266 33 H 4.999064 6.449854 8.782963 8.594990 9.769453 34 H 2.969140 3.077017 4.280064 4.703071 6.054289 35 H 4.841388 5.243117 6.652481 6.263825 6.981029 36 H 1.085548 2.129266 4.483626 3.906540 4.937328 37 H 4.931063 3.482312 1.080016 2.211309 2.944225 38 H 6.291860 4.839880 2.725612 2.734132 2.161298 39 H 8.227174 6.869162 5.071898 4.655412 3.406644 40 H 6.949092 6.155185 5.896399 4.634514 3.406246 41 H 4.466429 3.729713 4.035396 2.673208 2.145416 42 H 2.752651 4.145293 6.481077 6.199358 7.341292 43 H 3.076890 4.101364 6.080549 6.111895 7.380172 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399742 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414728 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926645 13.249837 13.639907 12.770317 11.392984 33 H 11.046716 12.169666 12.156921 11.016206 9.767010 34 H 6.987718 8.268384 8.716408 7.998919 6.666722 35 H 8.113754 8.972405 8.842440 7.824549 6.827691 36 H 6.255982 7.319339 7.302884 6.216854 4.927131 37 H 2.914999 4.248627 5.283833 5.309265 4.310821 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149288 1.083499 42 H 8.599518 9.712808 9.737409 8.652839 7.386894 43 H 8.469167 9.681056 9.932959 9.029716 7.719408 31 32 33 34 35 31 C 0.000000 32 H 15.055163 0.000000 33 H 13.448026 4.165316 0.000000 34 H 10.114857 5.563429 6.090527 0.000000 35 H 9.972434 8.010242 6.995569 4.185517 0.000000 36 H 8.621948 6.890952 4.865856 3.979690 5.081194 37 H 6.626605 9.742621 9.760790 4.969232 7.443492 38 H 4.587934 11.772318 11.255437 6.879412 8.489993 39 H 2.672046 14.060922 13.148016 9.054537 9.897390 40 H 2.673184 13.251728 11.202789 8.614203 7.985233 41 H 4.603185 10.767598 8.885505 6.259306 6.130380 42 H 11.044849 5.193441 2.568808 4.792210 6.214296 43 H 11.292361 4.797416 3.536021 4.764029 7.282507 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605473 2.255811 0.000000 39 H 8.318938 4.703374 2.462611 0.000000 40 H 6.540176 6.331053 4.957273 4.297940 0.000000 41 H 4.123346 4.781269 4.293427 4.957438 2.486198 42 H 2.492684 7.489866 8.827423 10.679867 8.921172 43 H 3.226470 6.963457 8.497938 10.548414 9.471114 41 42 43 41 H 0.000000 42 H 6.570991 0.000000 43 H 7.095761 1.782416 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): 0.3255876 0.0636694 0.0617264 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 2864.6322870798 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000047 -0.000035 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2162. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2467 1675. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2162. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2584 1364. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001653 -0.000000368 -0.000000060 2 9 -0.000000711 -0.000002225 0.000000365 3 9 -0.000001891 0.000001323 -0.000000051 4 8 0.000001126 0.000000748 -0.000000188 5 1 0.000001226 0.000000887 -0.000000209 6 7 -0.000000547 0.000002439 -0.000000359 7 7 0.000000626 0.000001705 -0.000000383 8 7 -0.000000046 0.000002150 -0.000000285 9 7 0.000000233 -0.000000253 0.000000015 10 7 -0.000000262 -0.000002101 0.000000374 11 6 0.000000257 0.000001968 -0.000000265 12 6 -0.000000831 0.000002576 -0.000000425 13 6 -0.000000017 0.000002052 -0.000000362 14 6 0.000000240 0.000001089 -0.000000201 15 6 -0.000000641 0.000000316 -0.000000137 16 6 -0.000000198 -0.000000661 0.000000161 17 6 -0.000000784 -0.000001449 0.000000344 18 6 -0.000001960 -0.000001329 0.000000292 19 6 -0.000001945 -0.000000054 0.000000105 20 6 -0.000001543 0.000000283 0.000000017 21 6 -0.000000055 0.000000585 -0.000000026 22 6 0.000000522 0.000000085 -0.000000087 23 6 0.000001688 -0.000000877 0.000000073 24 6 0.000000812 -0.000000668 0.000000134 25 6 0.000000645 -0.000001007 0.000000140 26 6 0.000001370 -0.000001411 0.000000099 27 6 0.000001146 -0.000001680 0.000000301 28 6 0.000000172 -0.000001603 0.000000215 29 6 -0.000000583 -0.000001119 0.000000226 30 6 -0.000000338 -0.000000914 0.000000155 31 6 -0.000000056 -0.000001898 0.000000250 32 1 0.000000689 0.000001776 -0.000000336 33 1 -0.000001409 0.000002889 -0.000000391 34 1 0.000000522 -0.000000814 0.000000099 35 1 -0.000002351 -0.000001729 0.000000430 36 1 -0.000000598 0.000001096 -0.000000147 37 1 0.000002273 -0.000001383 0.000000124 38 1 0.000002070 -0.000001653 0.000000180 39 1 0.000001653 -0.000002133 0.000000279 40 1 -0.000001264 -0.000000960 0.000000219 41 1 -0.000000845 -0.000000435 0.000000104 42 1 -0.000000655 0.000002294 -0.000000341 43 1 0.000000607 0.000002461 -0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002889 RMS 0.000001103 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 0.000000059 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 57 DE= 9.87D-11 DEPred=-1.54D-11 R=-6.40D+00 Trust test=-6.40D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00143 0.00242 0.00455 0.01068 0.01133 Eigenvalues --- 0.01358 0.01539 0.01561 0.01758 0.01794 Eigenvalues --- 0.01799 0.01898 0.01904 0.02043 0.02082 Eigenvalues --- 0.02099 0.02145 0.02151 0.02182 0.02188 Eigenvalues --- 0.02205 0.02218 0.02233 0.02359 0.02402 Eigenvalues --- 0.02502 0.02514 0.02557 0.02585 0.02645 Eigenvalues --- 0.03111 0.03347 0.04618 0.05331 0.05720 Eigenvalues --- 0.05876 0.06148 0.06473 0.07111 0.07633 Eigenvalues --- 0.08284 0.09020 0.09198 0.11060 0.12781 Eigenvalues --- 0.13096 0.14344 0.15741 0.15897 0.15957 Eigenvalues --- 0.15995 0.16003 0.16007 0.16043 0.16108 Eigenvalues --- 0.16548 0.17238 0.17821 0.20374 0.21012 Eigenvalues --- 0.21990 0.22262 0.22703 0.22918 0.23507 Eigenvalues --- 0.23795 0.24017 0.24333 0.24606 0.24891 Eigenvalues --- 0.25013 0.25296 0.25976 0.26209 0.28094 Eigenvalues --- 0.29379 0.29892 0.30924 0.31503 0.32938 Eigenvalues --- 0.33238 0.33518 0.34347 0.34432 0.34837 Eigenvalues --- 0.34999 0.35131 0.35235 0.35294 0.35397 Eigenvalues --- 0.35427 0.35466 0.35583 0.35690 0.35899 Eigenvalues --- 0.35954 0.36221 0.37237 0.40130 0.42058 Eigenvalues --- 0.42484 0.43604 0.45770 0.46044 0.46295 Eigenvalues --- 0.46745 0.47758 0.48533 0.48890 0.49399 Eigenvalues --- 0.50544 0.50985 0.51928 0.52402 0.53868 Eigenvalues --- 0.54871 0.55922 0.56868 0.58716 0.61839 Eigenvalues --- 0.64874 0.67109 1.29767 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-9.01150951D-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: 0.36932 0.63068 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 0.00000 3.29601 R2 3.24046 0.00000 -0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 0.00000 2.55193 R5 1.84803 0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60752 0.00000 -0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 0.00000 0.00000 -0.00000 0.00000 2.55942 R8 2.49502 -0.00000 -0.00000 0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 -0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 -0.00000 -0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 0.00000 -0.00000 -0.00000 -0.00000 2.60288 R15 2.18766 0.00000 -0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 -0.00000 0.00000 -0.00000 0.00000 2.04129 R17 2.04143 0.00000 -0.00000 0.00000 -0.00000 2.04143 R18 2.86562 -0.00000 -0.00000 0.00000 0.00000 2.86562 R19 2.05492 -0.00000 -0.00000 0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 -0.00000 -0.00000 0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 -0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 -0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 -0.00000 0.00000 2.97477 R26 2.54359 -0.00000 0.00000 -0.00000 0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 0.00000 -0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 -0.00000 -0.00000 0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 -0.00000 -0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 -0.00000 -0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 -0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 -0.00000 0.00000 2.04987 R41 2.64513 -0.00000 -0.00000 0.00000 -0.00000 2.64513 R42 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R43 2.64315 -0.00000 -0.00000 0.00000 0.00000 2.64315 R44 2.71821 -0.00000 -0.00000 0.00000 0.00000 2.71821 R45 2.62076 -0.00000 -0.00000 0.00000 0.00000 2.62076 R46 2.04899 -0.00000 -0.00000 0.00000 -0.00000 2.04899 R47 2.04752 0.00000 0.00000 -0.00000 0.00000 2.04752 A1 1.55228 0.00000 0.00000 -0.00000 0.00000 1.55228 A2 1.87132 0.00000 0.00000 -0.00000 0.00000 1.87132 A3 1.79418 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3.08463 D55 -2.44611 -0.00000 -0.00001 -0.00000 -0.00001 -2.44611 D56 0.53763 0.00000 -0.00000 -0.00000 -0.00000 0.53763 D57 1.27400 -0.00000 -0.00001 -0.00000 -0.00001 1.27399 D58 -2.02544 -0.00000 -0.00000 -0.00000 -0.00000 -2.02545 D59 -0.19238 0.00000 -0.00000 -0.00000 -0.00000 -0.19238 D60 -2.54930 0.00000 -0.00000 -0.00000 -0.00000 -2.54930 D61 2.32753 0.00000 0.00000 -0.00000 0.00000 2.32753 D62 -0.02939 0.00000 0.00000 0.00000 0.00000 -0.02939 D63 3.13785 -0.00000 -0.00000 0.00000 -0.00000 3.13785 D64 -0.20508 0.00000 -0.00000 -0.00000 -0.00000 -0.20508 D65 -0.01840 0.00000 0.00000 -0.00000 0.00000 -0.01840 D66 2.92186 0.00000 -0.00000 -0.00000 -0.00000 2.92186 D67 -2.82269 0.00000 -0.00000 -0.00000 -0.00000 -2.82269 D68 0.53623 0.00000 -0.00000 -0.00000 -0.00000 0.53623 D69 0.51590 -0.00000 -0.00000 -0.00000 -0.00000 0.51590 D70 -2.40836 -0.00000 -0.00000 -0.00000 -0.00000 -2.40836 D71 -0.28212 0.00000 -0.00000 0.00000 -0.00000 -0.28212 D72 2.62557 0.00000 0.00000 0.00000 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0.00748 -0.00000 0.00000 0.00000 0.00000 0.00748 D92 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12393 D93 3.13492 -0.00000 -0.00000 -0.00000 -0.00000 3.13492 D94 -0.00544 0.00000 -0.00000 -0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 -0.00000 -0.00000 -0.00000 -0.00599 D96 3.13684 0.00000 -0.00000 -0.00000 -0.00000 3.13684 D97 -0.00384 0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12770 -0.00000 -0.00000 -0.00000 -0.00000 3.12770 D100 -0.00897 -0.00000 -0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14007 -0.00000 0.00000 -0.00000 0.00000 -3.14007 D103 3.13534 -0.00000 -0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 -0.00000 -0.00000 -0.00000 -0.00336 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 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 0.000018 0.000004 NO Predicted change in Energy=-2.951857D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582903 5.331200 7.264148 2 9 0 -1.126004 7.964904 3.820234 3 9 0 3.877083 9.621371 3.832049 4 8 0 3.100073 5.639932 4.899425 5 1 0 3.275085 5.388971 3.970583 6 7 0 5.296553 7.400562 0.961289 7 7 0 4.416022 5.999748 2.488755 8 7 0 4.967717 7.072063 3.097028 9 7 0 2.037253 7.549116 8.475044 10 7 0 -0.334699 9.377320 15.478915 11 6 0 4.635387 6.244800 1.209158 12 6 0 5.483604 7.895717 2.170852 13 6 0 4.926134 7.189524 4.545747 14 6 0 3.519087 6.945287 5.055738 15 6 0 2.407027 8.020740 4.910694 16 6 0 1.047494 7.532779 4.565275 17 6 0 0.103309 8.392300 4.139267 18 6 0 0.339745 9.824175 4.264406 19 6 0 1.628849 10.191337 4.201988 20 6 0 2.656117 9.361244 4.347045 21 6 0 3.043503 7.598260 6.287085 22 6 0 2.260657 6.935969 7.350812 23 6 0 0.956803 5.544706 8.846194 24 6 0 1.298780 6.773331 9.341067 25 6 0 0.947369 7.316159 10.666789 26 6 0 0.338574 6.517220 11.643147 27 6 0 0.005135 7.043004 12.881070 28 6 0 0.283820 8.385921 13.160685 29 6 0 0.897043 9.192515 12.196472 30 6 0 1.225102 8.656916 10.960005 31 6 0 -0.058801 8.935574 14.445028 32 1 0 4.306288 5.565850 0.436140 33 1 0 5.967369 8.828064 2.423256 34 1 0 0.817144 6.480067 4.671919 35 1 0 -0.478104 10.459452 4.598611 36 1 0 3.666281 8.391698 6.688356 37 1 0 0.375633 4.764106 9.314532 38 1 0 0.129729 5.471898 11.442272 39 1 0 -0.465058 6.421870 13.635041 40 1 0 1.111165 10.231508 12.420764 41 1 0 1.700101 9.271256 10.204404 42 1 0 5.297148 8.175407 4.815665 43 1 0 5.570583 6.422156 4.984048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112252 0.000000 3 F 5.953833 5.270190 0.000000 4 O 2.826489 4.942659 4.194626 0.000000 5 H 3.703295 5.101728 4.277243 0.977936 0.000000 6 N 7.602598 7.052750 3.897198 4.840791 4.145923 7 N 5.592665 6.028990 3.900135 2.769931 1.967383 8 N 5.643798 6.201099 2.868573 2.964409 2.541829 9 N 2.567461 5.643255 5.407089 4.190421 5.146711 10 N 9.355783 11.770554 12.387419 11.734196 12.703511 11 C 6.842165 6.555159 4.342328 4.042415 3.195047 12 C 6.908971 6.812647 2.884158 4.267890 3.794780 13 C 4.692576 6.144588 2.742945 2.420913 2.509735 14 C 3.351292 4.913548 2.964288 1.379840 1.912909 15 C 3.667636 3.697909 2.426223 2.479655 2.926354 16 C 3.523851 2.337929 3.592549 2.812047 3.148291 17 C 4.617836 1.340022 3.980751 4.139319 4.371339 18 C 5.543529 2.408859 3.569429 5.052776 5.326687 19 C 5.744551 3.562577 2.348675 4.833860 5.081965 20 C 5.089452 4.065924 1.350424 3.788189 4.037796 21 C 2.868373 4.858454 3.288623 2.400802 3.209482 22 C 1.744174 4.999316 4.712315 2.897176 3.853339 23 C 1.714776 5.954471 7.091466 4.492178 5.400951 24 C 2.544417 6.146465 6.716268 4.925184 5.887643 25 C 3.990230 7.182971 7.785301 6.380155 7.346530 26 C 4.704320 8.089422 9.119761 7.339843 8.292424 27 C 6.080249 9.177588 10.174711 8.674901 9.634583 28 C 6.766689 9.455628 10.072801 9.149872 10.118664 29 C 6.301426 8.704086 8.889776 8.409583 9.369487 30 C 4.984753 7.548703 7.666220 7.024837 7.983353 31 C 8.200715 10.722284 11.340054 10.581034 11.550203 32 H 7.354834 6.835009 5.306945 4.623998 3.686048 33 H 7.408498 7.280971 2.642599 4.951462 4.633570 34 H 2.936994 2.589582 4.465020 2.443226 2.779180 35 H 6.136106 2.692288 4.500851 6.010126 6.339608 36 H 3.746818 5.601275 3.116894 3.330628 4.068870 37 H 2.446051 6.533554 8.118546 5.261446 6.111879 38 H 4.425859 8.117106 9.443320 7.187492 8.107175 39 H 6.780264 9.957321 11.188818 9.467449 10.414284 40 H 7.129252 9.171234 9.043704 9.033763 9.976887 41 H 4.917609 7.102891 6.743051 6.579456 7.510875 42 H 5.280171 6.503236 2.252753 3.356008 3.545015 43 H 4.721296 6.969850 3.798686 2.592770 2.713649 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191558 6.625311 6.143147 0.000000 10 N 15.696498 14.238034 13.665319 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825895 15.431798 12 C 1.320307 2.198975 1.342515 7.193073 14.599737 13 C 3.609721 2.430432 1.454067 4.890227 12.328706 14 C 4.486778 2.878878 2.439497 3.775194 11.375811 15 C 4.932726 3.739821 3.278186 3.614381 11.002030 16 C 5.573213 4.243713 4.211431 4.033135 11.154386 17 C 6.168701 5.200768 5.147014 4.821832 11.390774 18 C 6.430741 5.864743 5.509538 5.078080 11.243655 19 C 5.634058 5.317229 4.700941 5.040548 11.475506 20 C 4.720119 4.224945 3.485166 4.550513 11.526655 21 C 5.786141 4.343543 3.762439 2.408758 9.953243 22 C 7.089324 5.400158 5.043944 1.299906 8.874803 23 C 9.189634 7.251917 7.174480 2.307116 7.768519 24 C 9.305713 7.567682 7.248335 1.377382 6.864561 25 C 10.635755 8.980242 8.574618 2.458834 5.389678 26 C 11.809485 10.034752 9.735140 3.739946 4.831830 27 C 13.046384 11.337747 10.970667 4.878393 3.509034 28 C 13.225872 11.690124 11.177759 5.072475 2.596079 29 C 12.198202 10.808180 10.191495 4.224910 3.510808 30 C 10.868738 9.434224 8.851289 2.839338 4.834513 31 C 14.589287 13.099450 12.550524 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585211 16.197258 33 H 2.150605 3.226506 2.129980 7.328415 14.507515 34 H 5.889074 4.236607 4.478616 4.134645 11.247754 35 H 7.478876 6.949311 6.586814 5.461117 10.934925 36 H 6.036509 4.890827 4.041387 2.560455 9.708410 37 H 10.047040 8.027626 8.066675 3.349925 7.732137 38 H 11.843430 9.940644 9.778024 4.093645 5.635823 39 H 13.956289 12.175501 11.873816 5.844469 3.485907 40 H 12.524029 11.290468 10.572943 4.860203 3.488904 41 H 10.093024 8.809667 8.125795 2.463762 5.654390 42 H 3.931489 3.305207 2.068721 4.940669 12.118878 43 H 4.149092 2.781713 2.084866 5.093281 12.399500 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066077 3.617349 1.516418 0.000000 15 C 4.671287 4.121612 2.677686 1.553806 0.000000 16 C 5.078916 5.054113 3.893848 2.587368 1.485177 17 C 5.808359 5.750550 4.987137 3.821165 2.457697 18 C 6.371735 5.878877 5.296744 4.361469 2.818461 19 C 5.794088 4.924888 4.472263 3.852107 2.412326 20 C 4.845211 3.857236 3.147828 2.661543 1.475363 21 C 5.491019 4.794366 2.596849 1.472674 1.574181 22 C 6.620949 6.175798 3.877815 2.617460 2.674384 23 C 8.505671 8.401153 6.079051 4.784818 4.870530 24 C 8.805693 8.377618 6.027106 4.829428 4.734179 25 C 10.207648 9.648537 7.301628 6.183460 5.979939 26 C 11.287379 10.867196 8.477664 7.327541 7.201735 27 C 12.582126 12.060244 9.680667 8.578649 8.381643 28 C 12.898043 12.167763 9.858986 8.844916 8.526647 29 C 11.974360 11.100958 8.875761 7.931912 7.532308 30 C 10.607891 9.796094 7.549409 6.561433 6.196437 31 C 14.299088 13.507588 11.220251 10.243109 9.890437 32 H 1.080202 3.134259 4.461995 4.885000 5.445669 33 H 3.149835 1.080281 2.876447 4.058189 4.417596 34 H 5.159947 5.480442 4.171696 2.768437 2.226750 35 H 7.443083 6.928832 6.316725 5.341896 3.790606 36 H 5.964055 4.894538 2.761019 2.186141 2.209845 37 H 9.275507 9.323653 7.023604 5.725048 5.841747 38 H 11.207808 10.977163 8.574253 7.378783 7.371852 39 H 13.433111 12.999478 10.595731 9.473744 9.323063 40 H 12.410241 11.385729 9.264100 8.416706 7.935232 41 H 9.934273 8.985819 6.838223 5.935284 5.485153 42 H 4.143919 2.666088 1.087416 2.175393 2.895816 43 H 3.893050 3.176950 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636849 3.726710 4.044285 3.615650 2.649894 22 C 3.096314 4.133893 4.643010 4.572930 3.880845 23 C 4.720904 5.567083 6.299794 6.603899 6.139705 24 C 4.842324 5.577539 5.999991 6.180764 5.786183 25 C 6.106180 6.669263 6.902888 7.108074 6.858670 26 C 7.185416 7.738184 8.085899 8.398499 8.166552 27 C 8.395167 8.845867 9.060562 9.374162 9.232092 28 C 8.671339 9.023226 9.011964 9.237255 9.179286 29 C 7.811051 8.135657 7.976669 8.089806 8.045888 30 C 6.495214 6.917436 6.854006 6.941776 6.802582 31 C 10.039982 10.321344 10.227097 10.456815 10.465239 32 H 5.615898 6.274313 6.965803 6.537998 5.694143 33 H 5.520071 6.125503 6.004350 4.883150 3.866476 34 H 1.082884 2.109482 3.402504 3.827953 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380940 4.358138 3.684000 2.728038 37 H 5.538266 6.326240 7.149081 7.560654 7.142142 38 H 7.237584 7.865325 8.396916 8.771669 8.476550 39 H 9.261889 9.714699 10.001610 10.371876 10.229786 40 H 8.306377 8.542930 8.202877 8.235162 8.266146 41 H 5.937000 6.333103 6.118812 6.072942 5.935547 42 H 4.305256 5.242187 5.253396 4.230484 2.932722 43 H 4.676236 5.872496 6.281184 5.509592 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096940 4.721641 3.025051 2.507421 1.400788 27 C 7.281526 5.973491 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209630 4.268498 2.793600 29 C 6.486123 5.516508 4.953226 3.763932 2.421399 30 C 5.124794 4.130412 3.771741 2.484810 1.400264 31 C 8.829764 7.726979 6.623925 5.706903 4.232017 32 H 6.321304 7.339927 9.052542 9.476331 10.909267 33 H 4.999059 6.449849 8.782958 8.594985 9.769448 34 H 2.969140 3.077018 4.280068 4.703075 6.054294 35 H 4.841393 5.243124 6.652492 6.263840 6.981049 36 H 1.085548 2.129266 4.483626 3.906539 4.937327 37 H 4.931063 3.482312 1.080016 2.211309 2.944224 38 H 6.291856 4.839877 2.725614 2.734131 2.161298 39 H 8.227171 6.869160 5.071899 4.655412 3.406644 40 H 6.949096 6.155187 5.896396 4.634514 3.406246 41 H 4.466434 3.729715 4.035394 2.673208 2.145416 42 H 2.752652 4.145293 6.481076 6.199357 7.341291 43 H 3.076891 4.101364 6.080547 6.111893 7.380170 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926645 13.249837 13.639908 12.770320 11.392986 33 H 11.046706 12.169657 12.156916 11.016206 9.767009 34 H 6.987734 8.268398 8.716413 7.998915 6.666717 35 H 8.113793 8.972444 8.842464 7.824554 6.827692 36 H 6.255977 7.319335 7.302884 6.216858 4.927137 37 H 2.915001 4.248628 5.283831 5.309261 4.310818 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395477 2.149288 1.083499 42 H 8.599509 9.712801 9.737409 8.652846 7.386902 43 H 8.469153 9.681044 9.932957 9.029725 7.719418 31 32 33 34 35 31 C 0.000000 32 H 15.055165 0.000000 33 H 13.448022 4.165316 0.000000 34 H 10.114862 5.563430 6.090517 0.000000 35 H 9.972459 8.010239 6.995550 4.185516 0.000000 36 H 8.621948 6.890953 4.865851 3.979690 5.081198 37 H 6.626603 9.742622 9.760786 4.969235 7.443503 38 H 4.587934 11.772316 11.255423 6.879435 8.490044 39 H 2.672046 14.060922 13.148004 9.054556 9.897439 40 H 2.673184 13.251732 11.202792 8.614195 7.985224 41 H 4.603185 10.767601 8.885509 6.259292 6.130358 42 H 11.044848 5.193441 2.568809 4.792210 6.214299 43 H 11.292359 4.797413 3.536027 4.764028 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605464 2.255819 0.000000 39 H 8.318931 4.703376 2.462612 0.000000 40 H 6.540185 6.331048 4.957273 4.297940 0.000000 41 H 4.123357 4.781264 4.293427 4.957438 2.486198 42 H 2.492686 7.489866 8.827407 10.679855 8.921184 43 H 3.226473 6.963456 8.497914 10.548396 9.471131 41 42 43 41 H 0.000000 42 H 6.571008 0.000000 43 H 7.095782 1.782416 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): 0.3255874 0.0636694 0.0617263 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 2864.6321357565 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000028 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1755 1249. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3329 327. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001660 -0.000000391 0.000000013 2 9 -0.000000559 -0.000002192 0.000000422 3 9 -0.000001726 0.000001350 -0.000000164 4 8 0.000001151 0.000000747 -0.000000178 5 1 0.000001210 0.000000904 -0.000000222 6 7 -0.000000566 0.000002453 -0.000000353 7 7 0.000000582 0.000001757 -0.000000319 8 7 -0.000000060 0.000002147 -0.000000347 9 7 0.000000264 -0.000000088 -0.000000085 10 7 -0.000000257 -0.000002109 0.000000350 11 6 0.000000302 0.000001984 -0.000000372 12 6 -0.000000765 0.000002533 -0.000000401 13 6 -0.000000016 0.000002047 -0.000000332 14 6 0.000000221 0.000000982 -0.000000155 15 6 -0.000000496 0.000000199 0.000000075 16 6 -0.000000296 -0.000000695 0.000000085 17 6 -0.000000931 -0.000001287 0.000000241 18 6 -0.000001892 -0.000001171 0.000000332 19 6 -0.000002347 -0.000000284 0.000000177 20 6 -0.000001525 0.000000465 0.000000020 21 6 -0.000000062 0.000000648 -0.000000116 22 6 0.000000490 0.000000042 -0.000000032 23 6 0.000001649 -0.000001031 0.000000014 24 6 0.000000871 -0.000000735 0.000000033 25 6 0.000000628 -0.000001000 0.000000144 26 6 0.000001228 -0.000001519 0.000000308 27 6 0.000001101 -0.000001565 0.000000279 28 6 0.000000152 -0.000001539 0.000000330 29 6 -0.000000591 -0.000001211 0.000000384 30 6 -0.000000255 -0.000000694 0.000000223 31 6 -0.000000002 -0.000001984 0.000000040 32 1 0.000000669 0.000001767 -0.000000324 33 1 -0.000001396 0.000002858 -0.000000396 34 1 0.000000529 -0.000000879 0.000000116 35 1 -0.000002248 -0.000001820 0.000000403 36 1 -0.000000595 0.000001065 -0.000000148 37 1 0.000002278 -0.000001358 0.000000109 38 1 0.000002018 -0.000001625 0.000000127 39 1 0.000001616 -0.000002105 0.000000203 40 1 -0.000001204 -0.000001011 0.000000203 41 1 -0.000000772 -0.000000465 0.000000100 42 1 -0.000000661 0.000002314 -0.000000345 43 1 0.000000600 0.000002496 -0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002858 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 0.000000319 RMS 0.000000045 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 58 DE= -4.64D-11 DEPred=-2.95D-11 R= 1.57D+00 Trust test= 1.57D+00 RLast= 6.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00223 0.00228 0.00426 0.01044 0.01133 Eigenvalues --- 0.01340 0.01530 0.01564 0.01753 0.01792 Eigenvalues --- 0.01799 0.01895 0.01903 0.02042 0.02081 Eigenvalues --- 0.02099 0.02146 0.02152 0.02182 0.02188 Eigenvalues --- 0.02205 0.02218 0.02230 0.02359 0.02394 Eigenvalues --- 0.02506 0.02514 0.02557 0.02586 0.02645 Eigenvalues --- 0.03117 0.03349 0.04636 0.05328 0.05719 Eigenvalues --- 0.05879 0.06090 0.06460 0.07096 0.07608 Eigenvalues --- 0.08275 0.09017 0.09184 0.10977 0.12792 Eigenvalues --- 0.13014 0.14169 0.15740 0.15897 0.15956 Eigenvalues --- 0.15995 0.16003 0.16007 0.16037 0.16109 Eigenvalues --- 0.16549 0.17214 0.17818 0.20374 0.20982 Eigenvalues --- 0.21984 0.22248 0.22681 0.22920 0.23503 Eigenvalues --- 0.23798 0.23997 0.24332 0.24606 0.24867 Eigenvalues --- 0.25012 0.25287 0.25961 0.26209 0.28071 Eigenvalues --- 0.29374 0.29898 0.30853 0.31507 0.32955 Eigenvalues --- 0.33254 0.33537 0.34344 0.34428 0.34824 Eigenvalues --- 0.34999 0.35131 0.35238 0.35295 0.35396 Eigenvalues --- 0.35427 0.35465 0.35580 0.35691 0.35898 Eigenvalues --- 0.35953 0.36221 0.37257 0.40075 0.42059 Eigenvalues --- 0.42484 0.43563 0.45768 0.46019 0.46180 Eigenvalues --- 0.46714 0.47750 0.48522 0.48859 0.49323 Eigenvalues --- 0.50413 0.50974 0.51937 0.52404 0.53759 Eigenvalues --- 0.54837 0.55888 0.56875 0.58690 0.61783 Eigenvalues --- 0.64869 0.67114 1.29769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-2.80155589D-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= 2.23495406D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 -0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 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2.58511 R35 2.04093 0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 -0.00000 0.00000 0.00000 0.00000 1.90259 A18 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 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0.00000 0.00000 -0.00599 D96 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 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 0.000023 0.000004 NO Predicted change in Energy=-1.067748D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582916 5.331196 7.264152 2 9 0 -1.126012 7.964885 3.820250 3 9 0 3.877066 9.621372 3.832032 4 8 0 3.100083 5.639932 4.899425 5 1 0 3.275093 5.388971 3.970582 6 7 0 5.296558 7.400565 0.961286 7 7 0 4.416023 5.999755 2.488753 8 7 0 4.967719 7.072070 3.097026 9 7 0 2.037255 7.549116 8.475043 10 7 0 -0.334701 9.377326 15.478910 11 6 0 4.635391 6.244804 1.209157 12 6 0 5.483608 7.895722 2.170849 13 6 0 4.926134 7.189535 4.545744 14 6 0 3.519089 6.945289 5.055737 15 6 0 2.407025 8.020737 4.910694 16 6 0 1.047492 7.532769 4.565280 17 6 0 0.103300 8.392285 4.139278 18 6 0 0.339730 9.824163 4.264418 19 6 0 1.628832 10.191328 4.201993 20 6 0 2.656106 9.361241 4.347042 21 6 0 3.043505 7.598261 6.287084 22 6 0 2.260662 6.935968 7.350812 23 6 0 0.956814 5.544702 8.846197 24 6 0 1.298784 6.773329 9.341067 25 6 0 0.947370 7.316160 10.666788 26 6 0 0.338537 6.517233 11.643132 27 6 0 0.005098 7.043019 12.881054 28 6 0 0.283820 8.385925 13.160682 29 6 0 0.897079 9.192507 12.196482 30 6 0 1.225139 8.656907 10.960016 31 6 0 -0.058802 8.935579 14.445023 32 1 0 4.306292 5.565853 0.436139 33 1 0 5.967375 8.828068 2.423251 34 1 0 0.817148 6.480055 4.671923 35 1 0 -0.478119 10.459435 4.598630 36 1 0 3.666280 8.391701 6.688354 37 1 0 0.375649 4.764099 9.314535 38 1 0 0.129660 5.471919 11.442247 39 1 0 -0.465126 6.421894 13.635014 40 1 0 1.111230 10.231492 12.420784 41 1 0 1.700166 9.271238 10.204426 42 1 0 5.297141 8.175422 4.815659 43 1 0 5.570590 6.422174 4.984047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112246 0.000000 3 F 5.953837 5.270187 0.000000 4 O 2.826490 4.942662 4.194627 0.000000 5 H 3.703296 5.101731 4.277240 0.977936 0.000000 6 N 7.602601 7.052769 3.897195 4.840793 4.145925 7 N 5.592665 6.028994 3.900126 2.769930 1.967383 8 N 5.643799 6.201107 2.868571 2.964410 2.541831 9 N 2.567460 5.643245 5.407096 4.190422 5.146711 10 N 9.355784 11.770536 12.387425 11.734196 12.703511 11 C 6.842167 6.555170 4.342320 4.042415 3.195048 12 C 6.908974 6.812664 2.884160 4.267893 3.794783 13 C 4.692577 6.144590 2.742947 2.420914 2.509736 14 C 3.351292 4.913549 2.964290 1.379840 1.912908 15 C 3.667635 3.697910 2.426224 2.479655 2.926353 16 C 3.523849 2.337929 3.592548 2.812049 3.148292 17 C 4.617832 1.340022 3.980748 4.139322 4.371341 18 C 5.543524 2.408859 3.569429 5.052778 5.326689 19 C 5.744546 3.562575 2.348675 4.833860 5.081964 20 C 5.089452 4.065924 1.350424 3.788190 4.037795 21 C 2.868373 4.858452 3.288629 2.400802 3.209482 22 C 1.744174 4.999310 4.712320 2.897177 3.853339 23 C 1.714776 5.954459 7.091470 4.492180 5.400952 24 C 2.544417 6.146451 6.716274 4.925185 5.887644 25 C 3.990230 7.182955 7.785307 6.380156 7.346531 26 C 4.704321 8.089380 9.119766 7.339848 8.292427 27 C 6.080250 9.177549 10.174715 8.674906 9.634586 28 C 6.766690 9.455610 10.072807 9.149874 10.118665 29 C 6.301427 8.704092 8.889784 8.409582 9.369486 30 C 4.984754 7.548713 7.666228 7.024836 7.983351 31 C 8.200716 10.722266 11.340059 10.581035 11.550204 32 H 7.354835 6.835019 5.306935 4.623997 3.686048 33 H 7.408502 7.280991 2.642610 4.951466 4.633573 34 H 2.936993 2.589582 4.465017 2.443227 2.779180 35 H 6.136099 2.692289 4.500851 6.010127 6.339610 36 H 3.746818 5.601273 3.116905 3.330628 4.068869 37 H 2.446051 6.533543 8.118550 5.261447 6.111880 38 H 4.425860 8.117045 9.443324 7.187500 8.107182 39 H 6.780265 9.957268 11.188822 9.467455 10.414289 40 H 7.129253 9.171257 9.043713 9.033759 9.976884 41 H 4.917610 7.102924 6.743062 6.579452 7.510872 42 H 5.280171 6.503235 2.252755 3.356008 3.545016 43 H 4.721297 6.969853 3.798688 2.592772 2.713655 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191561 6.625309 6.143147 0.000000 10 N 15.696499 14.238032 13.665318 7.617262 0.000000 11 C 1.354387 1.321188 2.087788 7.825896 15.431798 12 C 1.320307 2.198975 1.342515 7.193076 14.599738 13 C 3.609721 2.430432 1.454067 4.890226 12.328704 14 C 4.486781 2.878876 2.439498 3.775195 11.375810 15 C 4.932732 3.739818 3.278188 3.614379 11.002027 16 C 5.573223 4.243713 4.211436 4.033131 11.154379 17 C 6.168717 5.200771 5.147021 4.821822 11.390760 18 C 6.430758 5.864746 5.509546 5.078069 11.243636 19 C 5.634071 5.317228 4.700945 5.040540 11.475492 20 C 4.720125 4.224942 3.485168 4.550512 11.526650 21 C 5.786144 4.343541 3.762439 2.408758 9.953241 22 C 7.089327 5.400157 5.043945 1.299906 8.874802 23 C 9.189637 7.251916 7.174481 2.307116 7.768520 24 C 9.305716 7.567681 7.248336 1.377382 6.864561 25 C 10.635758 8.980241 8.574619 2.458834 5.389678 26 C 11.809491 10.034756 9.735147 3.739948 4.831830 27 C 13.046389 11.337750 10.970673 4.878394 3.509033 28 C 13.225874 11.690123 11.177759 5.072474 2.596079 29 C 12.198201 10.808175 10.191490 4.224908 3.510808 30 C 10.868738 9.434219 8.851284 2.839335 4.834512 31 C 14.589288 13.099448 12.550523 6.477376 1.157662 32 H 2.150017 2.100842 3.128337 8.585210 16.197256 33 H 2.150605 3.226506 2.129980 7.328420 14.507518 34 H 5.889082 4.236605 4.478618 4.134643 11.247751 35 H 7.478895 6.949314 6.586821 5.461102 10.934899 36 H 6.036511 4.890825 4.041387 2.560455 9.708408 37 H 10.047043 8.027625 8.066676 3.349926 7.732139 38 H 11.843439 9.940652 9.778037 4.093650 5.635822 39 H 13.956296 12.175506 11.873825 5.844471 3.485906 40 H 12.524026 11.290461 10.572934 4.860199 3.488904 41 H 10.093022 8.809659 8.125784 2.463757 5.654390 42 H 3.931488 3.305206 2.068721 4.940669 12.118875 43 H 4.149091 2.781718 2.084867 5.093280 12.399497 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539607 0.000000 14 C 4.066077 3.617352 1.516418 0.000000 15 C 4.671288 4.121619 2.677685 1.553806 0.000000 16 C 5.078921 5.054123 3.893849 2.587368 1.485178 17 C 5.808368 5.750566 4.987139 3.821166 2.457698 18 C 6.371745 5.878894 5.296745 4.361470 2.818461 19 C 5.794093 4.924901 4.472262 3.852106 2.412324 20 C 4.845211 3.857244 3.147827 2.661543 1.475363 21 C 5.491020 4.794370 2.596848 1.472674 1.574180 22 C 6.620950 6.175802 3.877815 2.617460 2.674383 23 C 8.505672 8.401156 6.079052 4.784818 4.870528 24 C 8.805694 8.377622 6.027107 4.829429 4.734177 25 C 10.207649 9.648540 7.301629 6.183461 5.979936 26 C 11.287383 10.867204 8.477674 7.327545 7.201728 27 C 12.582128 12.060252 9.680675 8.578652 8.381636 28 C 12.898044 12.167766 9.858985 8.844916 8.526644 29 C 11.974358 11.100956 8.875753 7.931909 7.532310 30 C 10.607890 9.796092 7.549400 6.561430 6.196440 31 C 14.299087 13.507590 11.220250 10.243109 9.890434 32 H 1.080202 3.134259 4.461995 4.884999 5.445669 33 H 3.149835 1.080281 2.876447 4.058194 4.417607 34 H 5.159950 5.480450 4.171697 2.768437 2.226751 35 H 7.443093 6.928849 6.316724 5.341895 3.790606 36 H 5.964055 4.894541 2.761017 2.186141 2.209845 37 H 9.275508 9.323656 7.023605 5.725048 5.841746 38 H 11.207814 10.977176 8.574271 7.378791 7.371841 39 H 13.433115 12.999488 10.595744 9.473749 9.323052 40 H 12.410237 11.385723 9.264084 8.416700 7.935237 41 H 9.934270 8.985813 6.838204 5.935278 5.485162 42 H 4.143918 2.666087 1.087416 2.175393 2.895813 43 H 3.893052 3.176947 1.093744 2.118359 3.545268 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745518 2.359605 1.341823 0.000000 20 C 2.445112 2.738404 2.363624 1.328674 0.000000 21 C 2.636848 3.726708 4.044281 3.615647 2.649894 22 C 3.096311 4.133887 4.643003 4.572925 3.880845 23 C 4.720899 5.567073 6.299783 6.603890 6.139703 24 C 4.842318 5.577527 5.999978 6.180754 5.786181 25 C 6.106173 6.669249 6.902872 7.108063 6.858668 26 C 7.185396 7.738151 8.085864 8.398475 8.166543 27 C 8.395150 8.845836 9.060527 9.374138 9.232083 28 C 8.671333 9.023212 9.011946 9.237242 9.179283 29 C 7.811057 8.135661 7.976670 8.089806 8.045891 30 C 6.495221 6.917443 6.854011 6.941779 6.802586 31 C 10.039975 10.321329 10.227078 10.456801 10.465235 32 H 5.615900 6.274320 6.965811 6.538001 5.694141 33 H 5.520084 6.125522 6.004372 4.883170 3.866490 34 H 1.082884 2.109482 3.402505 3.827951 3.433445 35 H 3.300602 2.195942 1.088185 2.160659 3.330570 36 H 3.478974 4.380938 4.358136 3.683998 2.728040 37 H 5.538261 6.326231 7.149071 7.560646 7.142141 38 H 7.237554 7.865277 8.396867 8.771637 8.476537 39 H 9.261865 9.714657 10.001565 10.371845 10.229774 40 H 8.306390 8.542947 8.202892 8.235172 8.266153 41 H 5.937021 6.333131 6.118840 6.072961 5.935559 42 H 4.305254 5.242185 5.253392 4.230479 2.932718 43 H 4.676238 5.872498 6.281185 5.509590 4.187852 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540218 1.475023 0.000000 26 C 6.096943 4.721643 3.025050 2.507421 1.400789 27 C 7.281528 5.973492 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209631 4.268498 2.793600 29 C 6.486120 5.516507 4.953228 3.763932 2.421399 30 C 5.124790 4.130411 3.771744 2.484811 1.400264 31 C 8.829762 7.726979 6.623926 5.706903 4.232017 32 H 6.321303 7.339926 9.052542 9.476331 10.909267 33 H 4.999065 6.449854 8.782963 8.594990 9.769453 34 H 2.969140 3.077017 4.280064 4.703072 6.054290 35 H 4.841387 5.243115 6.652477 6.263822 6.981027 36 H 1.085548 2.129266 4.483626 3.906539 4.937327 37 H 4.931063 3.482312 1.080016 2.211309 2.944226 38 H 6.291861 4.839881 2.725611 2.734132 2.161299 39 H 8.227174 6.869162 5.071898 4.655413 3.406644 40 H 6.949091 6.155184 5.896399 4.634514 3.406246 41 H 4.466427 3.729712 4.035397 2.673208 2.145416 42 H 2.752650 4.145293 6.481077 6.199358 7.341291 43 H 3.076889 4.101363 6.080549 6.111894 7.380170 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722482 2.455987 1.438417 2.456758 3.724438 32 H 11.926646 13.249838 13.639908 12.770318 11.392985 33 H 11.046717 12.169666 12.156920 11.016204 9.767008 34 H 6.987718 8.268384 8.716410 7.998923 6.666727 35 H 8.113747 8.972399 8.842439 7.824553 6.827696 36 H 6.255983 7.319339 7.302883 6.216851 4.927129 37 H 2.914999 4.248628 5.283834 5.309266 4.310823 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149288 1.083499 42 H 8.599519 9.712809 9.737407 8.652835 7.386890 43 H 8.469168 9.681057 9.932955 9.029710 7.719402 31 32 33 34 35 31 C 0.000000 32 H 15.055163 0.000000 33 H 13.448025 4.165316 0.000000 34 H 10.114859 5.563431 6.090528 0.000000 35 H 9.972433 8.010248 6.995572 4.185517 0.000000 36 H 8.621946 6.890953 4.865856 3.979691 5.081193 37 H 6.626606 9.742622 9.760791 4.969233 7.443489 38 H 4.587933 11.772319 11.255440 6.879408 8.489982 39 H 2.672046 14.060922 13.148017 9.054535 9.897380 40 H 2.673183 13.251729 11.202786 8.614210 7.985241 41 H 4.603184 10.767599 8.885502 6.259313 6.130390 42 H 11.044846 5.193441 2.568808 4.792209 6.214294 43 H 11.292357 4.797416 3.536021 4.764030 7.282507 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605475 2.255809 0.000000 39 H 8.318938 4.703374 2.462611 0.000000 40 H 6.540173 6.331054 4.957273 4.297940 0.000000 41 H 4.123342 4.781271 4.293427 4.957437 2.486198 42 H 2.492683 7.489866 8.827426 10.679869 8.921166 43 H 3.226468 6.963458 8.497943 10.548416 9.471106 41 42 43 41 H 0.000000 42 H 6.570985 0.000000 43 H 7.095752 1.782416 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): 0.3255874 0.0636694 0.0617264 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 2864.6322213386 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000032 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1268 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1795 1303. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 4 cycles NFock= 4 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 0.000001631 -0.000000393 -0.000000076 2 9 -0.000000762 -0.000002248 0.000000347 3 9 -0.000001949 0.000001306 -0.000000017 4 8 0.000001121 0.000000752 -0.000000203 5 1 0.000001225 0.000000893 -0.000000196 6 7 -0.000000522 0.000002449 -0.000000394 7 7 0.000000640 0.000001742 -0.000000376 8 7 -0.000000075 0.000002140 -0.000000315 9 7 0.000000181 -0.000000270 0.000000085 10 7 -0.000000272 -0.000002091 0.000000390 11 6 0.000000224 0.000001931 -0.000000228 12 6 -0.000000834 0.000002561 -0.000000358 13 6 0.000000004 0.000002055 -0.000000368 14 6 0.000000267 0.000001130 -0.000000222 15 6 -0.000000623 0.000000328 -0.000000200 16 6 -0.000000164 -0.000000675 0.000000196 17 6 -0.000000807 -0.000001463 0.000000364 18 6 -0.000001902 -0.000001336 0.000000254 19 6 -0.000001806 -0.000000091 0.000000096 20 6 -0.000001595 0.000000331 0.000000006 21 6 -0.000000076 0.000000594 -0.000000017 22 6 0.000000551 0.000000074 -0.000000080 23 6 0.000001728 -0.000000792 0.000000100 24 6 0.000000789 -0.000000688 0.000000159 25 6 0.000000655 -0.000001010 0.000000131 26 6 0.000001415 -0.000001408 0.000000002 27 6 0.000001132 -0.000001803 0.000000262 28 6 0.000000164 -0.000001619 0.000000210 29 6 -0.000000526 -0.000001045 0.000000125 30 6 -0.000000331 -0.000000990 0.000000082 31 6 -0.000000096 -0.000001821 0.000000429 32 1 0.000000689 0.000001778 -0.000000358 33 1 -0.000001416 0.000002899 -0.000000396 34 1 0.000000518 -0.000000832 0.000000100 35 1 -0.000002397 -0.000001692 0.000000459 36 1 -0.000000599 0.000001105 -0.000000151 37 1 0.000002279 -0.000001378 0.000000117 38 1 0.000002066 -0.000001641 0.000000186 39 1 0.000001638 -0.000002155 0.000000307 40 1 -0.000001262 -0.000000921 0.000000227 41 1 -0.000000857 -0.000000438 0.000000114 42 1 -0.000000653 0.000002280 -0.000000340 43 1 0.000000610 0.000002452 -0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002899 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 0.000000284 RMS 0.000000071 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 59 DE= 2.59D-11 DEPred=-1.07D-11 R=-2.43D+00 Trust test=-2.43D+00 RLast= 8.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00142 0.00243 0.00453 0.01072 0.01132 Eigenvalues --- 0.01359 0.01538 0.01564 0.01758 0.01794 Eigenvalues --- 0.01799 0.01898 0.01905 0.02043 0.02083 Eigenvalues --- 0.02099 0.02145 0.02152 0.02182 0.02189 Eigenvalues --- 0.02205 0.02218 0.02234 0.02359 0.02403 Eigenvalues --- 0.02503 0.02514 0.02558 0.02587 0.02645 Eigenvalues --- 0.03122 0.03353 0.04619 0.05335 0.05723 Eigenvalues --- 0.05879 0.06154 0.06484 0.07108 0.07634 Eigenvalues --- 0.08283 0.09024 0.09198 0.11083 0.12777 Eigenvalues --- 0.13107 0.14350 0.15743 0.15897 0.15956 Eigenvalues --- 0.15995 0.16003 0.16008 0.16044 0.16109 Eigenvalues --- 0.16554 0.17234 0.17826 0.20378 0.21022 Eigenvalues --- 0.21989 0.22257 0.22715 0.22922 0.23507 Eigenvalues --- 0.23798 0.24026 0.24334 0.24604 0.24904 Eigenvalues --- 0.25013 0.25291 0.25976 0.26215 0.28110 Eigenvalues --- 0.29375 0.29897 0.30913 0.31531 0.32940 Eigenvalues --- 0.33246 0.33525 0.34346 0.34431 0.34843 Eigenvalues --- 0.35004 0.35130 0.35235 0.35296 0.35396 Eigenvalues --- 0.35427 0.35467 0.35581 0.35691 0.35900 Eigenvalues --- 0.35955 0.36229 0.37246 0.40187 0.42093 Eigenvalues --- 0.42484 0.43589 0.45769 0.46064 0.46248 Eigenvalues --- 0.46748 0.47758 0.48526 0.48891 0.49417 Eigenvalues --- 0.50520 0.51007 0.51938 0.52405 0.53888 Eigenvalues --- 0.54865 0.55913 0.56879 0.58742 0.61825 Eigenvalues --- 0.64891 0.67125 1.29776 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.11073175D-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: 0.31414 0.68586 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 -0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 -0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 -0.00000 0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 -0.00000 0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 -0.00000 -0.00000 -0.00000 2.74779 R13 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-0.00000 0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 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 0.000016 0.000004 NO Predicted change in Energy=-2.796341D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582906 5.331199 7.264149 2 9 0 -1.126007 7.964898 3.820237 3 9 0 3.877077 9.621372 3.832044 4 8 0 3.100076 5.639932 4.899425 5 1 0 3.275088 5.388971 3.970583 6 7 0 5.296555 7.400563 0.961288 7 7 0 4.416023 5.999749 2.488755 8 7 0 4.967718 7.072065 3.097028 9 7 0 2.037252 7.549117 8.475043 10 7 0 -0.334698 9.377321 15.478914 11 6 0 4.635390 6.244800 1.209159 12 6 0 5.483605 7.895719 2.170852 13 6 0 4.926134 7.189528 4.545746 14 6 0 3.519087 6.945288 5.055738 15 6 0 2.407026 8.020739 4.910693 16 6 0 1.047493 7.532776 4.565276 17 6 0 0.103306 8.392295 4.139269 18 6 0 0.339740 9.824171 4.264409 19 6 0 1.628843 10.191334 4.201989 20 6 0 2.656113 9.361243 4.347044 21 6 0 3.043503 7.598260 6.287085 22 6 0 2.260658 6.935969 7.350812 23 6 0 0.956806 5.544705 8.846195 24 6 0 1.298781 6.773330 9.341067 25 6 0 0.947369 7.316160 10.666789 26 6 0 0.338562 6.517224 11.643142 27 6 0 0.005124 7.043009 12.881065 28 6 0 0.283821 8.385922 13.160684 29 6 0 0.897055 9.192512 12.196476 30 6 0 1.225115 8.656913 10.960009 31 6 0 -0.058800 8.935575 14.445027 32 1 0 4.306292 5.565850 0.436140 33 1 0 5.967370 8.828066 2.423255 34 1 0 0.817145 6.480063 4.671920 35 1 0 -0.478110 10.459447 4.598616 36 1 0 3.666280 8.391699 6.688356 37 1 0 0.375638 4.764104 9.314533 38 1 0 0.129706 5.471904 11.442264 39 1 0 -0.465079 6.421878 13.635033 40 1 0 1.111187 10.231502 12.420771 41 1 0 1.700122 9.271250 10.204411 42 1 0 5.297145 8.175413 4.815663 43 1 0 5.570585 6.422163 4.984049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112250 0.000000 3 F 5.953834 5.270189 0.000000 4 O 2.826489 4.942660 4.194627 0.000000 5 H 3.703295 5.101729 4.277242 0.977936 0.000000 6 N 7.602599 7.052756 3.897197 4.840791 4.145924 7 N 5.592665 6.028993 3.900133 2.769930 1.967383 8 N 5.643798 6.201101 2.868572 2.964410 2.541830 9 N 2.567460 5.643253 5.407092 4.190421 5.146711 10 N 9.355783 11.770550 12.387421 11.734195 12.703511 11 C 6.842166 6.555163 4.342327 4.042415 3.195048 12 C 6.908971 6.812652 2.884158 4.267891 3.794781 13 C 4.692576 6.144588 2.742946 2.420914 2.509735 14 C 3.351292 4.913549 2.964289 1.379840 1.912909 15 C 3.667636 3.697909 2.426223 2.479655 2.926354 16 C 3.523851 2.337929 3.592549 2.812047 3.148292 17 C 4.617835 1.340022 3.980750 4.139320 4.371340 18 C 5.543528 2.408859 3.569429 5.052777 5.326688 19 C 5.744549 3.562577 2.348675 4.833860 5.081965 20 C 5.089452 4.065924 1.350424 3.788190 4.037796 21 C 2.868373 4.858453 3.288625 2.400802 3.209482 22 C 1.744174 4.999314 4.712316 2.897177 3.853339 23 C 1.714776 5.954468 7.091467 4.492179 5.400952 24 C 2.544417 6.146461 6.716270 4.925184 5.887643 25 C 3.990230 7.182967 7.785303 6.380155 7.346531 26 C 4.704320 8.089410 9.119763 7.339845 8.292425 27 C 6.080250 9.177578 10.174712 8.674903 9.634584 28 C 6.766689 9.455624 10.072803 9.149872 10.118664 29 C 6.301427 8.704090 8.889779 8.409583 9.369487 30 C 4.984753 7.548708 7.666223 7.024837 7.983352 31 C 8.200715 10.722281 11.340055 10.581034 11.550203 32 H 7.354834 6.835013 5.306943 4.623997 3.686048 33 H 7.408499 7.280976 2.642602 4.951463 4.633571 34 H 2.936994 2.589582 4.465019 2.443226 2.779180 35 H 6.136104 2.692289 4.500851 6.010126 6.339609 36 H 3.746818 5.601274 3.116897 3.330628 4.068870 37 H 2.446051 6.533552 8.118547 5.261446 6.111880 38 H 4.425860 8.117088 9.443321 7.187494 8.107177 39 H 6.780264 9.957306 11.188819 9.467450 10.414286 40 H 7.129252 9.171244 9.043707 9.033761 9.976886 41 H 4.917610 7.102903 6.743054 6.579455 7.510874 42 H 5.280171 6.503236 2.252753 3.356008 3.545015 43 H 4.721296 6.969851 3.798687 2.592770 2.713651 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191559 6.625310 6.143147 0.000000 10 N 15.696498 14.238033 13.665318 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825895 15.431798 12 C 1.320307 2.198975 1.342515 7.193074 14.599737 13 C 3.609721 2.430432 1.454067 4.890226 12.328704 14 C 4.486779 2.878878 2.439497 3.775194 11.375810 15 C 4.932728 3.739821 3.278187 3.614381 11.002029 16 C 5.573216 4.243714 4.211433 4.033134 11.154385 17 C 6.168706 5.200770 5.147016 4.821829 11.390771 18 C 6.430746 5.864745 5.509541 5.078077 11.243651 19 C 5.634062 5.317229 4.700943 5.040546 11.475502 20 C 4.720121 4.224945 3.485167 4.550513 11.526654 21 C 5.786142 4.343542 3.762439 2.408758 9.953242 22 C 7.089325 5.400158 5.043944 1.299906 8.874803 23 C 9.189635 7.251917 7.174480 2.307116 7.768520 24 C 9.305714 7.567682 7.248335 1.377382 6.864560 25 C 10.635755 8.980242 8.574618 2.458834 5.389678 26 C 11.809487 10.034753 9.735142 3.739947 4.831830 27 C 13.046385 11.337748 10.970668 4.878393 3.509033 28 C 13.225873 11.690124 11.177759 5.072475 2.596079 29 C 12.198202 10.808178 10.191493 4.224909 3.510808 30 C 10.868738 9.434223 8.851287 2.839337 4.834512 31 C 14.589287 13.099449 12.550523 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585211 16.197257 33 H 2.150605 3.226506 2.129980 7.328416 14.507515 34 H 5.889076 4.236607 4.478616 4.134645 11.247754 35 H 7.478882 6.949313 6.586817 5.461113 10.934919 36 H 6.036510 4.890827 4.041387 2.560455 9.708408 37 H 10.047041 8.027626 8.066675 3.349926 7.732137 38 H 11.843433 9.940647 9.778028 4.093647 5.635823 39 H 13.956291 12.175503 11.873819 5.844470 3.485906 40 H 12.524028 11.290466 10.572940 4.860201 3.488904 41 H 10.093024 8.809665 8.125792 2.463760 5.654390 42 H 3.931488 3.305206 2.068721 4.940669 12.118876 43 H 4.149091 2.781714 2.084867 5.093280 12.399497 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066077 3.617349 1.516418 0.000000 15 C 4.671288 4.121614 2.677686 1.553806 0.000000 16 C 5.078918 5.054116 3.893848 2.587368 1.485177 17 C 5.808362 5.750555 4.987138 3.821166 2.457697 18 C 6.371739 5.878882 5.296744 4.361470 2.818461 19 C 5.794091 4.924892 4.472263 3.852107 2.412325 20 C 4.845212 3.857238 3.147828 2.661543 1.475363 21 C 5.491020 4.794367 2.596848 1.472674 1.574181 22 C 6.620949 6.175799 3.877815 2.617460 2.674383 23 C 8.505671 8.401154 6.079051 4.784818 4.870529 24 C 8.805694 8.377619 6.027106 4.829428 4.734178 25 C 10.207648 9.648538 7.301628 6.183460 5.979939 26 C 11.287381 10.867198 8.477667 7.327542 7.201733 27 C 12.582126 12.060246 9.680669 8.578650 8.381641 28 C 12.898044 12.167764 9.858985 8.844916 8.526647 29 C 11.974360 11.100957 8.875758 7.931911 7.532309 30 C 10.607891 9.796093 7.549406 6.561432 6.196438 31 C 14.299087 13.507588 11.220250 10.243109 9.890437 32 H 1.080202 3.134259 4.461995 4.884999 5.445670 33 H 3.149835 1.080281 2.876447 4.058190 4.417599 34 H 5.159948 5.480444 4.171696 2.768437 2.226750 35 H 7.443087 6.928837 6.316724 5.341896 3.790606 36 H 5.964055 4.894539 2.761018 2.186141 2.209845 37 H 9.275508 9.323654 7.023604 5.725048 5.841747 38 H 11.207810 10.977167 8.574258 7.378786 7.371849 39 H 13.433112 12.999481 10.595735 9.473745 9.323060 40 H 12.410240 11.385727 9.264094 8.416704 7.935234 41 H 9.934272 8.985817 6.838217 5.935282 5.485156 42 H 4.143919 2.666088 1.087416 2.175393 2.895815 43 H 3.893050 3.176950 1.093744 2.118358 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745519 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328674 0.000000 21 C 2.636849 3.726709 4.044284 3.615649 2.649894 22 C 3.096314 4.133891 4.643008 4.572929 3.880845 23 C 4.720903 5.567080 6.299791 6.603897 6.139704 24 C 4.842322 5.577536 5.999987 6.180762 5.786183 25 C 6.106178 6.669260 6.902884 7.108071 6.858670 26 C 7.185410 7.738175 8.085889 8.398492 8.166550 27 C 8.395163 8.845858 9.060552 9.374155 9.232089 28 C 8.671338 9.023224 9.011959 9.237252 9.179285 29 C 7.811054 8.135660 7.976671 8.089807 8.045889 30 C 6.495217 6.917440 6.854009 6.941778 6.802584 31 C 10.039981 10.321341 10.227093 10.456811 10.465238 32 H 5.615899 6.274317 6.965807 6.538001 5.694143 33 H 5.520074 6.125508 6.004356 4.883156 3.866480 34 H 1.082884 2.109482 3.402505 3.827952 3.433445 35 H 3.300602 2.195941 1.088185 2.160659 3.330569 36 H 3.478974 4.380939 4.358137 3.684000 2.728038 37 H 5.538265 6.326238 7.149078 7.560652 7.142142 38 H 7.237575 7.865311 8.396901 8.771660 8.476546 39 H 9.261882 9.714687 10.001597 10.371867 10.229782 40 H 8.306382 8.542938 8.202883 8.235166 8.266149 41 H 5.937008 6.333114 6.118823 6.072949 5.935551 42 H 4.305255 5.242186 5.253394 4.230482 2.932721 43 H 4.676237 5.872497 6.281185 5.509592 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096941 4.721642 3.025051 2.507421 1.400789 27 C 7.281526 5.973491 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209630 4.268498 2.793600 29 C 6.486122 5.516508 4.953226 3.763932 2.421399 30 C 5.124793 4.130412 3.771742 2.484810 1.400264 31 C 8.829763 7.726979 6.623925 5.706902 4.232016 32 H 6.321304 7.339927 9.052542 9.476331 10.909268 33 H 4.999060 6.449850 8.782959 8.594986 9.769449 34 H 2.969140 3.077018 4.280067 4.703075 6.054294 35 H 4.841391 5.243121 6.652488 6.263835 6.981043 36 H 1.085548 2.129266 4.483626 3.906539 4.937327 37 H 4.931063 3.482312 1.080016 2.211309 2.944225 38 H 6.291857 4.839878 2.725613 2.734131 2.161298 39 H 8.227172 6.869161 5.071899 4.655412 3.406644 40 H 6.949094 6.155186 5.896397 4.634514 3.406246 41 H 4.466432 3.729714 4.035395 2.673208 2.145416 42 H 2.752652 4.145293 6.481076 6.199357 7.341290 43 H 3.076890 4.101363 6.080548 6.111893 7.380169 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722482 2.455987 1.438417 2.456758 3.724438 32 H 11.926646 13.249838 13.639908 12.770320 11.392986 33 H 11.046709 12.169659 12.156916 11.016205 9.767008 34 H 6.987730 8.268395 8.716413 7.998919 6.666722 35 H 8.113779 8.972431 8.842458 7.824556 6.827695 36 H 6.255979 7.319336 7.302883 6.216856 4.927134 37 H 2.915000 4.248628 5.283832 5.309263 4.310819 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149288 1.083499 42 H 8.599512 9.712803 9.737408 8.652842 7.386898 43 H 8.469157 9.681047 9.932955 9.029719 7.719412 31 32 33 34 35 31 C 0.000000 32 H 15.055164 0.000000 33 H 13.448022 4.165316 0.000000 34 H 10.114863 5.563430 6.090519 0.000000 35 H 9.972453 8.010243 6.995556 4.185516 0.000000 36 H 8.621947 6.890953 4.865852 3.979691 5.081196 37 H 6.626604 9.742622 9.760787 4.969235 7.443499 38 H 4.587934 11.772317 11.255428 6.879427 8.490026 39 H 2.672046 14.060922 13.148008 9.054550 9.897422 40 H 2.673183 13.251731 11.202789 8.614201 7.985232 41 H 4.603185 10.767601 8.885506 6.259300 6.130370 42 H 11.044847 5.193441 2.568809 4.792210 6.214297 43 H 11.292357 4.797414 3.536025 4.764029 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605467 2.255816 0.000000 39 H 8.318933 4.703375 2.462611 0.000000 40 H 6.540180 6.331050 4.957273 4.297940 0.000000 41 H 4.123352 4.781266 4.293427 4.957437 2.486198 42 H 2.492685 7.489865 8.827413 10.679859 8.921178 43 H 3.226471 6.963456 8.497923 10.548401 9.471121 41 42 43 41 H 0.000000 42 H 6.571000 0.000000 43 H 7.095771 1.782416 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): 0.3255873 0.0636694 0.0617264 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 2864.6321388908 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000023 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1091. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2240 186. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2480 2423. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001641 -0.000000423 -0.000000027 2 9 -0.000000612 -0.000002208 0.000000405 3 9 -0.000001787 0.000001339 -0.000000129 4 8 0.000001140 0.000000749 -0.000000184 5 1 0.000001218 0.000000902 -0.000000218 6 7 -0.000000553 0.000002438 -0.000000367 7 7 0.000000590 0.000001751 -0.000000339 8 7 -0.000000073 0.000002144 -0.000000330 9 7 0.000000200 -0.000000164 0.000000001 10 7 -0.000000254 -0.000002113 0.000000335 11 6 0.000000285 0.000001980 -0.000000340 12 6 -0.000000777 0.000002544 -0.000000401 13 6 -0.000000002 0.000002044 -0.000000338 14 6 0.000000244 0.000001034 -0.000000185 15 6 -0.000000538 0.000000209 -0.000000009 16 6 -0.000000268 -0.000000677 0.000000108 17 6 -0.000000887 -0.000001326 0.000000275 18 6 -0.000001919 -0.000001241 0.000000313 19 6 -0.000002208 -0.000000203 0.000000149 20 6 -0.000001512 0.000000414 0.000000033 21 6 -0.000000086 0.000000643 -0.000000095 22 6 0.000000519 0.000000059 -0.000000018 23 6 0.000001683 -0.000000920 0.000000067 24 6 0.000000858 -0.000000696 0.000000084 25 6 0.000000634 -0.000001008 0.000000129 26 6 0.000001321 -0.000001474 0.000000114 27 6 0.000001045 -0.000001914 0.000000177 28 6 0.000000193 -0.000001615 0.000000155 29 6 -0.000000426 -0.000001025 0.000000093 30 6 -0.000000263 -0.000000866 0.000000115 31 6 -0.000000148 -0.000001745 0.000000605 32 1 0.000000676 0.000001772 -0.000000329 33 1 -0.000001402 0.000002871 -0.000000394 34 1 0.000000528 -0.000000870 0.000000115 35 1 -0.000002284 -0.000001784 0.000000420 36 1 -0.000000592 0.000001079 -0.000000148 37 1 0.000002281 -0.000001361 0.000000102 38 1 0.000002011 -0.000001606 0.000000156 39 1 0.000001580 -0.000002129 0.000000293 40 1 -0.000001208 -0.000000932 0.000000256 41 1 -0.000000794 -0.000000463 0.000000137 42 1 -0.000000656 0.000002306 -0.000000343 43 1 0.000000602 0.000002483 -0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002871 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 0.000000295 RMS 0.000000034 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 60 DE= -5.59D-11 DEPred=-2.80D-11 R= 2.00D+00 Trust test= 2.00D+00 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00223 0.00228 0.00429 0.01045 0.01135 Eigenvalues --- 0.01338 0.01531 0.01567 0.01752 0.01793 Eigenvalues --- 0.01799 0.01895 0.01904 0.02042 0.02081 Eigenvalues --- 0.02099 0.02146 0.02152 0.02182 0.02189 Eigenvalues --- 0.02205 0.02218 0.02232 0.02358 0.02394 Eigenvalues --- 0.02507 0.02515 0.02558 0.02586 0.02645 Eigenvalues --- 0.03124 0.03355 0.04640 0.05331 0.05720 Eigenvalues --- 0.05880 0.06093 0.06472 0.07095 0.07611 Eigenvalues --- 0.08276 0.09018 0.09184 0.10963 0.12765 Eigenvalues --- 0.13018 0.14162 0.15740 0.15896 0.15956 Eigenvalues --- 0.15995 0.16003 0.16007 0.16038 0.16110 Eigenvalues --- 0.16545 0.17208 0.17822 0.20381 0.20988 Eigenvalues --- 0.21984 0.22248 0.22683 0.22920 0.23501 Eigenvalues --- 0.23801 0.23995 0.24333 0.24600 0.24875 Eigenvalues --- 0.25012 0.25283 0.25963 0.26216 0.28096 Eigenvalues --- 0.29379 0.29899 0.30860 0.31520 0.32965 Eigenvalues --- 0.33262 0.33549 0.34346 0.34426 0.34825 Eigenvalues --- 0.35003 0.35132 0.35238 0.35294 0.35396 Eigenvalues --- 0.35428 0.35469 0.35580 0.35691 0.35899 Eigenvalues --- 0.35954 0.36228 0.37231 0.40120 0.42083 Eigenvalues --- 0.42484 0.43553 0.45766 0.46032 0.46147 Eigenvalues --- 0.46723 0.47754 0.48506 0.48854 0.49318 Eigenvalues --- 0.50391 0.50995 0.51936 0.52407 0.53772 Eigenvalues --- 0.54838 0.55880 0.56887 0.58697 0.61765 Eigenvalues --- 0.64885 0.67131 1.29784 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.68520665D-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= 2.22726519D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 -0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 -0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 -0.00000 0.00000 -0.00000 -0.00000 2.60288 R15 2.18766 -0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 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0.00000 2.09573 A7 2.27677 0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 -0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 -0.00000 0.00000 0.00000 0.00000 1.90259 A18 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10532 -0.00000 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0.00000 0.00000 -0.00599 D96 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13535 D104 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.157067D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582914 5.331198 7.264150 2 9 0 -1.126012 7.964882 3.820247 3 9 0 3.877064 9.621372 3.832031 4 8 0 3.100083 5.639932 4.899426 5 1 0 3.275095 5.388971 3.970584 6 7 0 5.296559 7.400564 0.961287 7 7 0 4.416027 5.999753 2.488755 8 7 0 4.967719 7.072071 3.097027 9 7 0 2.037254 7.549117 8.475043 10 7 0 -0.334697 9.377324 15.478913 11 6 0 4.635395 6.244802 1.209159 12 6 0 5.483608 7.895722 2.170849 13 6 0 4.926134 7.189537 4.545745 14 6 0 3.519089 6.945290 5.055737 15 6 0 2.407023 8.020737 4.910693 16 6 0 1.047491 7.532769 4.565278 17 6 0 0.103299 8.392284 4.139275 18 6 0 0.339729 9.824162 4.264415 19 6 0 1.628830 10.191328 4.201990 20 6 0 2.656104 9.361241 4.347040 21 6 0 3.043503 7.598262 6.287084 22 6 0 2.260661 6.935969 7.350812 23 6 0 0.956812 5.544703 8.846196 24 6 0 1.298783 6.773330 9.341067 25 6 0 0.947370 7.316160 10.666788 26 6 0 0.338534 6.517234 11.643131 27 6 0 0.005096 7.043019 12.881053 28 6 0 0.283822 8.385924 13.160684 29 6 0 0.897084 9.192506 12.196485 30 6 0 1.225143 8.656906 10.960018 31 6 0 -0.058799 8.935578 14.445026 32 1 0 4.306297 5.565849 0.436142 33 1 0 5.967372 8.828070 2.423251 34 1 0 0.817148 6.480055 4.671922 35 1 0 -0.478122 10.459434 4.598626 36 1 0 3.666278 8.391703 6.688354 37 1 0 0.375647 4.764101 9.314534 38 1 0 0.129654 5.471920 11.442244 39 1 0 -0.465130 6.421894 13.635013 40 1 0 1.111238 10.231489 12.420788 41 1 0 1.700172 9.271237 10.204429 42 1 0 5.297140 8.175424 4.815659 43 1 0 5.570590 6.422176 4.984050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112245 0.000000 3 F 5.953836 5.270187 0.000000 4 O 2.826490 4.942662 4.194627 0.000000 5 H 3.703296 5.101732 4.277240 0.977936 0.000000 6 N 7.602600 7.052768 3.897195 4.840792 4.145924 7 N 5.592664 6.028997 3.900128 2.769930 1.967383 8 N 5.643799 6.201107 2.868571 2.964410 2.541830 9 N 2.567460 5.643247 5.407097 4.190421 5.146711 10 N 9.355784 11.770542 12.387427 11.734196 12.703512 11 C 6.842166 6.555172 4.342321 4.042415 3.195047 12 C 6.908973 6.812663 2.884159 4.267892 3.794782 13 C 4.692577 6.144590 2.742947 2.420914 2.509736 14 C 3.351292 4.913549 2.964290 1.379840 1.912908 15 C 3.667634 3.697909 2.426224 2.479655 2.926354 16 C 3.523848 2.337929 3.592548 2.812049 3.148293 17 C 4.617830 1.340022 3.980748 4.139322 4.371343 18 C 5.543523 2.408859 3.569429 5.052779 5.326690 19 C 5.744545 3.562576 2.348675 4.833860 5.081964 20 C 5.089451 4.065924 1.350424 3.788190 4.037796 21 C 2.868373 4.858452 3.288629 2.400802 3.209482 22 C 1.744174 4.999310 4.712321 2.897177 3.853339 23 C 1.714776 5.954459 7.091470 4.492179 5.400952 24 C 2.544417 6.146453 6.716275 4.925185 5.887644 25 C 3.990230 7.182957 7.785308 6.380156 7.346531 26 C 4.704320 8.089381 9.119767 7.339848 8.292427 27 C 6.080250 9.177551 10.174716 8.674905 9.634586 28 C 6.766690 9.455615 10.072809 9.149873 10.118665 29 C 6.301427 8.704099 8.889786 8.409581 9.369486 30 C 4.984754 7.548719 7.666230 7.024835 7.983351 31 C 8.200716 10.722272 11.340061 10.581035 11.550204 32 H 7.354834 6.835022 5.306937 4.623997 3.686047 33 H 7.408502 7.280988 2.642608 4.951465 4.633572 34 H 2.936991 2.589582 4.465017 2.443227 2.779181 35 H 6.136098 2.692290 4.500851 6.010127 6.339611 36 H 3.746818 5.601273 3.116905 3.330628 4.068870 37 H 2.446051 6.533542 8.118550 5.261446 6.111880 38 H 4.425859 8.117043 9.443324 7.187500 8.107181 39 H 6.780264 9.957269 11.188822 9.467454 10.414288 40 H 7.129253 9.171265 9.043715 9.033759 9.976884 41 H 4.917610 7.102933 6.743063 6.579451 7.510872 42 H 5.280171 6.503234 2.252755 3.356008 3.545016 43 H 4.721298 6.969853 3.798688 2.592772 2.713654 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191561 6.625310 6.143147 0.000000 10 N 15.696500 14.238032 13.665318 7.617263 0.000000 11 C 1.354387 1.321188 2.087788 7.825896 15.431798 12 C 1.320307 2.198975 1.342515 7.193076 14.599739 13 C 3.609721 2.430432 1.454067 4.890226 12.328703 14 C 4.486780 2.878877 2.439498 3.775195 11.375810 15 C 4.932732 3.739820 3.278188 3.614380 11.002029 16 C 5.573223 4.243715 4.211436 4.033132 11.154383 17 C 6.168717 5.200773 5.147022 4.821824 11.390765 18 C 6.430758 5.864748 5.509546 5.078071 11.243642 19 C 5.634071 5.317230 4.700946 5.040542 11.475497 20 C 4.720125 4.224944 3.485169 4.550513 11.526653 21 C 5.786144 4.343542 3.762440 2.408758 9.953242 22 C 7.089327 5.400157 5.043945 1.299906 8.874803 23 C 9.189636 7.251916 7.174481 2.307116 7.768521 24 C 9.305716 7.567681 7.248336 1.377382 6.864561 25 C 10.635757 8.980241 8.574618 2.458834 5.389679 26 C 11.809491 10.034756 9.735147 3.739948 4.831830 27 C 13.046389 11.337750 10.970672 4.878394 3.509034 28 C 13.225874 11.690123 11.177759 5.072475 2.596079 29 C 12.198201 10.808175 10.191490 4.224908 3.510808 30 C 10.868738 9.434220 8.851283 2.839335 4.834513 31 C 14.589289 13.099448 12.550523 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585211 16.197257 33 H 2.150605 3.226506 2.129980 7.328419 14.507517 34 H 5.889081 4.236607 4.478619 4.134644 11.247754 35 H 7.478894 6.949316 6.586821 5.461104 10.934906 36 H 6.036512 4.890826 4.041387 2.560455 9.708408 37 H 10.047042 8.027625 8.066675 3.349925 7.732140 38 H 11.843439 9.940652 9.778037 4.093650 5.635823 39 H 13.956295 12.175506 11.873825 5.844471 3.485907 40 H 12.524026 11.290461 10.572933 4.860199 3.488904 41 H 10.093022 8.809659 8.125784 2.463756 5.654390 42 H 3.931488 3.305206 2.068721 4.940668 12.118875 43 H 4.149091 2.781717 2.084867 5.093279 12.399494 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539607 0.000000 14 C 4.066078 3.617351 1.516418 0.000000 15 C 4.671289 4.121619 2.677685 1.553806 0.000000 16 C 5.078922 5.054122 3.893849 2.587368 1.485177 17 C 5.808370 5.750564 4.987139 3.821166 2.457698 18 C 6.371747 5.878893 5.296745 4.361470 2.818461 19 C 5.794095 4.924900 4.472262 3.852106 2.412324 20 C 4.845213 3.857243 3.147827 2.661543 1.475363 21 C 5.491020 4.794369 2.596848 1.472674 1.574180 22 C 6.620950 6.175801 3.877814 2.617460 2.674383 23 C 8.505671 8.401156 6.079052 4.784818 4.870528 24 C 8.805694 8.377621 6.027107 4.829429 4.734177 25 C 10.207649 9.648540 7.301628 6.183460 5.979937 26 C 11.287382 10.867204 8.477673 7.327545 7.201728 27 C 12.582128 12.060251 9.680674 8.578652 8.381637 28 C 12.898044 12.167765 9.858984 8.844916 8.526646 29 C 11.974359 11.100955 8.875751 7.931908 7.532312 30 C 10.607890 9.796092 7.549398 6.561429 6.196442 31 C 14.299088 13.507590 11.220249 10.243109 9.890436 32 H 1.080202 3.134259 4.461995 4.884999 5.445670 33 H 3.149835 1.080281 2.876447 4.058193 4.417605 34 H 5.159950 5.480449 4.171697 2.768437 2.226750 35 H 7.443095 6.928848 6.316724 5.341895 3.790606 36 H 5.964055 4.894541 2.761017 2.186141 2.209845 37 H 9.275508 9.323655 7.023605 5.725047 5.841745 38 H 11.207813 10.977176 8.574271 7.378791 7.371841 39 H 13.433114 12.999488 10.595744 9.473749 9.323053 40 H 12.410238 11.385722 9.264082 8.416700 7.935239 41 H 9.934270 8.985812 6.838202 5.935277 5.485164 42 H 4.143918 2.666088 1.087416 2.175392 2.895813 43 H 3.893052 3.176948 1.093744 2.118359 3.545268 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745518 2.359605 1.341824 0.000000 20 C 2.445112 2.738404 2.363624 1.328674 0.000000 21 C 2.636848 3.726708 4.044282 3.615647 2.649894 22 C 3.096312 4.133888 4.643004 4.572925 3.880845 23 C 4.720898 5.567073 6.299784 6.603890 6.139703 24 C 4.842319 5.577529 5.999979 6.180756 5.786182 25 C 6.106174 6.669252 6.902875 7.108065 6.858669 26 C 7.185396 7.738152 8.085865 8.398476 8.166544 27 C 8.395151 8.845838 9.060530 9.374140 9.232084 28 C 8.671335 9.023216 9.011950 9.237246 9.179285 29 C 7.811060 8.135667 7.976677 8.089811 8.045894 30 C 6.495225 6.917448 6.854017 6.941783 6.802589 31 C 10.039978 10.321334 10.227084 10.456805 10.465238 32 H 5.615902 6.274323 6.965814 6.538004 5.694143 33 H 5.520082 6.125520 6.004369 4.883168 3.866488 34 H 1.082884 2.109482 3.402505 3.827951 3.433444 35 H 3.300602 2.195942 1.088185 2.160659 3.330570 36 H 3.478974 4.380938 4.358136 3.683998 2.728040 37 H 5.538260 6.326231 7.149071 7.560646 7.142141 38 H 7.237553 7.865276 8.396866 8.771636 8.476537 39 H 9.261865 9.714658 10.001566 10.371847 10.229774 40 H 8.306395 8.542955 8.202900 8.235178 8.266157 41 H 5.937026 6.333138 6.118848 6.072966 5.935563 42 H 4.305253 5.242185 5.253392 4.230479 2.932718 43 H 4.676238 5.872498 6.281185 5.509590 4.187852 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540218 1.475023 0.000000 26 C 6.096943 4.721643 3.025050 2.507421 1.400789 27 C 7.281528 5.973492 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209631 4.268498 2.793600 29 C 6.486120 5.516507 4.953228 3.763932 2.421399 30 C 5.124790 4.130411 3.771744 2.484810 1.400264 31 C 8.829763 7.726979 6.623926 5.706903 4.232017 32 H 6.321304 7.339927 9.052542 9.476331 10.909267 33 H 4.999064 6.449853 8.782962 8.594990 9.769452 34 H 2.969140 3.077017 4.280064 4.703073 6.054292 35 H 4.841388 5.243115 6.652478 6.263824 6.981030 36 H 1.085548 2.129266 4.483626 3.906539 4.937327 37 H 4.931063 3.482312 1.080016 2.211309 2.944226 38 H 6.291861 4.839881 2.725611 2.734132 2.161298 39 H 8.227174 6.869162 5.071898 4.655413 3.406644 40 H 6.949091 6.155184 5.896399 4.634514 3.406246 41 H 4.466427 3.729712 4.035397 2.673208 2.145416 42 H 2.752650 4.145292 6.481077 6.199357 7.341290 43 H 3.076888 4.101362 6.080549 6.111893 7.380168 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399742 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414728 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926646 13.249837 13.639908 12.770319 11.392986 33 H 11.046717 12.169666 12.156919 11.016203 9.767007 34 H 6.987718 8.268385 8.716412 7.998926 6.666730 35 H 8.113748 8.972402 8.842445 7.824561 6.827703 36 H 6.255983 7.319340 7.302882 6.216850 4.927128 37 H 2.914998 4.248627 5.283834 5.309266 4.310823 38 H 1.084742 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149288 1.083499 42 H 8.599519 9.712808 9.737407 8.652834 7.386889 43 H 8.469167 9.681055 9.932953 9.029707 7.719399 31 32 33 34 35 31 C 0.000000 32 H 15.055165 0.000000 33 H 13.448025 4.165316 0.000000 34 H 10.114862 5.563432 6.090526 0.000000 35 H 9.972440 8.010251 6.995569 4.185517 0.000000 36 H 8.621946 6.890953 4.865856 3.979691 5.081193 37 H 6.626606 9.742621 9.760790 4.969232 7.443489 38 H 4.587934 11.772318 11.255440 6.879407 8.489982 39 H 2.672046 14.060922 13.148017 9.054535 9.897382 40 H 2.673184 13.251731 11.202784 8.614214 7.985252 41 H 4.603185 10.767600 8.885500 6.259317 6.130399 42 H 11.044846 5.193441 2.568808 4.792209 6.214294 43 H 11.292355 4.797416 3.536022 4.764030 7.282507 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605476 2.255808 0.000000 39 H 8.318939 4.703373 2.462611 0.000000 40 H 6.540172 6.331054 4.957273 4.297940 0.000000 41 H 4.123340 4.781271 4.293427 4.957438 2.486198 42 H 2.492683 7.489866 8.827427 10.679869 8.921164 43 H 3.226467 6.963457 8.497943 10.548415 9.471102 41 42 43 41 H 0.000000 42 H 6.570983 0.000000 43 H 7.095748 1.782416 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): 0.3255873 0.0636694 0.0617264 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 2864.6321413336 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000022 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1469. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2513 1767. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1469. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2220 213. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001610 -0.000000406 -0.000000037 2 9 -0.000000735 -0.000002245 0.000000357 3 9 -0.000001898 0.000001310 -0.000000033 4 8 0.000001126 0.000000754 -0.000000197 5 1 0.000001221 0.000000893 -0.000000203 6 7 -0.000000507 0.000002473 -0.000000393 7 7 0.000000636 0.000001754 -0.000000360 8 7 -0.000000070 0.000002155 -0.000000363 9 7 0.000000203 -0.000000248 0.000000029 10 7 -0.000000265 -0.000002104 0.000000357 11 6 0.000000211 0.000001900 -0.000000228 12 6 -0.000000824 0.000002555 -0.000000317 13 6 -0.000000001 0.000002046 -0.000000370 14 6 0.000000269 0.000001141 -0.000000204 15 6 -0.000000573 0.000000288 -0.000000176 16 6 -0.000000168 -0.000000695 0.000000191 17 6 -0.000000864 -0.000001390 0.000000325 18 6 -0.000001840 -0.000001320 0.000000282 19 6 -0.000001917 -0.000000119 0.000000094 20 6 -0.000001630 0.000000366 0.000000013 21 6 -0.000000074 0.000000590 -0.000000019 22 6 0.000000566 0.000000111 -0.000000070 23 6 0.000001717 -0.000000850 0.000000080 24 6 0.000000804 -0.000000712 0.000000116 25 6 0.000000643 -0.000001005 0.000000163 26 6 0.000001388 -0.000001400 0.000000076 27 6 0.000001150 -0.000001677 0.000000294 28 6 0.000000164 -0.000001628 0.000000206 29 6 -0.000000586 -0.000001108 0.000000241 30 6 -0.000000333 -0.000000946 0.000000129 31 6 -0.000000057 -0.000001877 0.000000295 32 1 0.000000683 0.000001771 -0.000000370 33 1 -0.000001419 0.000002895 -0.000000401 34 1 0.000000514 -0.000000855 0.000000101 35 1 -0.000002376 -0.000001713 0.000000448 36 1 -0.000000604 0.000001103 -0.000000154 37 1 0.000002280 -0.000001378 0.000000114 38 1 0.000002059 -0.000001647 0.000000183 39 1 0.000001651 -0.000002137 0.000000281 40 1 -0.000001266 -0.000000949 0.000000219 41 1 -0.000000846 -0.000000430 0.000000100 42 1 -0.000000651 0.000002280 -0.000000343 43 1 0.000000608 0.000002454 -0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002895 RMS 0.000001103 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 0.000000062 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 61 DE= 5.37D-11 DEPred=-6.16D-12 R=-8.72D+00 Trust test=-8.72D+00 RLast= 6.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 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 0 1 ITU= 0 Eigenvalues --- 0.00149 0.00241 0.00456 0.01073 0.01132 Eigenvalues --- 0.01357 0.01537 0.01567 0.01757 0.01793 Eigenvalues --- 0.01799 0.01898 0.01904 0.02043 0.02083 Eigenvalues --- 0.02099 0.02145 0.02152 0.02182 0.02189 Eigenvalues --- 0.02205 0.02218 0.02235 0.02358 0.02404 Eigenvalues --- 0.02504 0.02514 0.02559 0.02586 0.02645 Eigenvalues --- 0.03126 0.03351 0.04625 0.05336 0.05720 Eigenvalues --- 0.05880 0.06144 0.06491 0.07110 0.07631 Eigenvalues --- 0.08284 0.09021 0.09198 0.11053 0.12760 Eigenvalues --- 0.13113 0.14309 0.15742 0.15895 0.15957 Eigenvalues --- 0.15995 0.16003 0.16007 0.16044 0.16109 Eigenvalues --- 0.16547 0.17213 0.17831 0.20385 0.21015 Eigenvalues --- 0.21990 0.22255 0.22712 0.22917 0.23505 Eigenvalues --- 0.23800 0.24027 0.24334 0.24601 0.24907 Eigenvalues --- 0.25012 0.25289 0.25975 0.26219 0.28119 Eigenvalues --- 0.29386 0.29894 0.30910 0.31542 0.32937 Eigenvalues --- 0.33254 0.33529 0.34348 0.34430 0.34847 Eigenvalues --- 0.35003 0.35132 0.35237 0.35295 0.35397 Eigenvalues --- 0.35428 0.35470 0.35583 0.35692 0.35900 Eigenvalues --- 0.35956 0.36238 0.37218 0.40127 0.42071 Eigenvalues --- 0.42485 0.43599 0.45772 0.46057 0.46274 Eigenvalues --- 0.46744 0.47755 0.48516 0.48882 0.49395 Eigenvalues --- 0.50495 0.51005 0.51951 0.52404 0.53875 Eigenvalues --- 0.54868 0.55893 0.56884 0.58741 0.61787 Eigenvalues --- 0.64903 0.67135 1.29797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-9.38020450D-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: 0.26900 0.73100 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 0.00000 2.55193 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 -0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 -0.00000 0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 -0.00000 0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 -0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 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0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.035265D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582907 5.331200 7.264149 2 9 0 -1.126008 7.964893 3.820237 3 9 0 3.877073 9.621372 3.832041 4 8 0 3.100078 5.639933 4.899425 5 1 0 3.275091 5.388971 3.970584 6 7 0 5.296557 7.400563 0.961288 7 7 0 4.416026 5.999749 2.488756 8 7 0 4.967718 7.072067 3.097028 9 7 0 2.037252 7.549117 8.475043 10 7 0 -0.334695 9.377321 15.478916 11 6 0 4.635393 6.244799 1.209160 12 6 0 5.483605 7.895720 2.170852 13 6 0 4.926133 7.189531 4.545747 14 6 0 3.519087 6.945289 5.055737 15 6 0 2.407025 8.020739 4.910693 16 6 0 1.047492 7.532774 4.565275 17 6 0 0.103304 8.392292 4.139269 18 6 0 0.339736 9.824168 4.264408 19 6 0 1.628839 10.191332 4.201988 20 6 0 2.656110 9.361242 4.347042 21 6 0 3.043502 7.598262 6.287084 22 6 0 2.260657 6.935970 7.350811 23 6 0 0.956806 5.544705 8.846195 24 6 0 1.298781 6.773331 9.341067 25 6 0 0.947369 7.316160 10.666789 26 6 0 0.338554 6.517227 11.643139 27 6 0 0.005116 7.043011 12.881062 28 6 0 0.283823 8.385922 13.160685 29 6 0 0.897065 9.192510 12.196479 30 6 0 1.225123 8.656911 10.960012 31 6 0 -0.058798 8.935575 14.445028 32 1 0 4.306296 5.565848 0.436142 33 1 0 5.967368 8.828068 2.423254 34 1 0 0.817145 6.480061 4.671919 35 1 0 -0.478114 10.459443 4.598616 36 1 0 3.666278 8.391702 6.688355 37 1 0 0.375639 4.764104 9.314533 38 1 0 0.129690 5.471909 11.442258 39 1 0 -0.465094 6.421882 13.635027 40 1 0 1.111204 10.231498 12.420778 41 1 0 1.700137 9.271246 10.204417 42 1 0 5.297143 8.175417 4.815663 43 1 0 5.570586 6.422167 4.984050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112248 0.000000 3 F 5.953835 5.270189 0.000000 4 O 2.826489 4.942660 4.194627 0.000000 5 H 3.703295 5.101730 4.277242 0.977936 0.000000 6 N 7.602599 7.052758 3.897197 4.840791 4.145924 7 N 5.592665 6.028995 3.900133 2.769930 1.967383 8 N 5.643798 6.201103 2.868572 2.964409 2.541830 9 N 2.567460 5.643253 5.407093 4.190421 5.146711 10 N 9.355784 11.770552 12.387423 11.734196 12.703511 11 C 6.842166 6.555166 4.342326 4.042415 3.195047 12 C 6.908972 6.812654 2.884158 4.267891 3.794781 13 C 4.692576 6.144589 2.742946 2.420914 2.509735 14 C 3.351292 4.913549 2.964289 1.379840 1.912909 15 C 3.667635 3.697909 2.426224 2.479655 2.926354 16 C 3.523849 2.337929 3.592549 2.812048 3.148292 17 C 4.617833 1.340022 3.980750 4.139320 4.371341 18 C 5.543526 2.408859 3.569429 5.052777 5.326689 19 C 5.744548 3.562576 2.348675 4.833860 5.081965 20 C 5.089452 4.065924 1.350424 3.788190 4.037796 21 C 2.868373 4.858453 3.288626 2.400802 3.209482 22 C 1.744174 4.999314 4.712317 2.897177 3.853339 23 C 1.714776 5.954466 7.091468 4.492179 5.400952 24 C 2.544417 6.146461 6.716271 4.925184 5.887643 25 C 3.990230 7.182967 7.785304 6.380155 7.346531 26 C 4.704320 8.089404 9.119764 7.339845 8.292425 27 C 6.080250 9.177573 10.174713 8.674903 9.634584 28 C 6.766690 9.455625 10.072805 9.149872 10.118664 29 C 6.301427 8.704097 8.889781 8.409582 9.369487 30 C 4.984754 7.548715 7.666225 7.024836 7.983352 31 C 8.200716 10.722282 11.340058 10.581034 11.550204 32 H 7.354834 6.835016 5.306943 4.623997 3.686048 33 H 7.408499 7.280977 2.642602 4.951463 4.633571 34 H 2.936992 2.589582 4.465019 2.443226 2.779181 35 H 6.136102 2.692289 4.500851 6.010126 6.339610 36 H 3.746818 5.601274 3.116898 3.330628 4.068870 37 H 2.446051 6.533550 8.118548 5.261446 6.111879 38 H 4.425859 8.117077 9.443322 7.187495 8.107178 39 H 6.780264 9.957298 11.188820 9.467451 10.414286 40 H 7.129253 9.171254 9.043710 9.033761 9.976886 41 H 4.917610 7.102915 6.743057 6.579453 7.510873 42 H 5.280171 6.503235 2.252753 3.356008 3.545015 43 H 4.721297 6.969852 3.798687 2.592771 2.713652 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191559 6.625310 6.143147 0.000000 10 N 15.696499 14.238033 13.665318 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431799 12 C 1.320307 2.198975 1.342515 7.193074 14.599737 13 C 3.609721 2.430432 1.454067 4.890226 12.328703 14 C 4.486779 2.878878 2.439497 3.775194 11.375810 15 C 4.932728 3.739821 3.278187 3.614381 11.002030 16 C 5.573217 4.243715 4.211434 4.033135 11.154387 17 C 6.168708 5.200772 5.147018 4.821829 11.390773 18 C 6.430749 5.864747 5.509542 5.078077 11.243652 19 C 5.634064 5.317231 4.700943 5.040546 11.475504 20 C 4.720122 4.224946 3.485168 4.550514 11.526655 21 C 5.786142 4.343543 3.762439 2.408758 9.953242 22 C 7.089325 5.400158 5.043944 1.299906 8.874803 23 C 9.189635 7.251916 7.174480 2.307116 7.768520 24 C 9.305714 7.567682 7.248335 1.377382 6.864561 25 C 10.635756 8.980242 8.574618 2.458834 5.389679 26 C 11.809488 10.034754 9.735143 3.739947 4.831830 27 C 13.046386 11.337749 10.970669 4.878394 3.509034 28 C 13.225873 11.690124 11.177758 5.072475 2.596079 29 C 12.198201 10.808177 10.191492 4.224909 3.510808 30 C 10.868738 9.434222 8.851286 2.839336 4.834513 31 C 14.589288 13.099449 12.550523 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585211 16.197258 33 H 2.150605 3.226506 2.129980 7.328416 14.507515 34 H 5.889077 4.236608 4.478617 4.134645 11.247756 35 H 7.478885 6.949315 6.586818 5.461112 10.934920 36 H 6.036510 4.890827 4.041387 2.560455 9.708408 37 H 10.047041 8.027626 8.066675 3.349925 7.732138 38 H 11.843434 9.940648 9.778030 4.093647 5.635823 39 H 13.956292 12.175503 11.873820 5.844470 3.485907 40 H 12.524028 11.290465 10.572938 4.860201 3.488904 41 H 10.093023 8.809663 8.125789 2.463759 5.654390 42 H 3.931488 3.305206 2.068721 4.940668 12.118875 43 H 4.149091 2.781715 2.084867 5.093279 12.399495 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617350 1.516418 0.000000 15 C 4.671289 4.121615 2.677686 1.553806 0.000000 16 C 5.078920 5.054116 3.893848 2.587368 1.485177 17 C 5.808365 5.750556 4.987138 3.821166 2.457697 18 C 6.371742 5.878884 5.296744 4.361470 2.818461 19 C 5.794093 4.924893 4.472263 3.852106 2.412325 20 C 4.845213 3.857239 3.147828 2.661543 1.475363 21 C 5.491020 4.794367 2.596848 1.472674 1.574181 22 C 6.620950 6.175799 3.877814 2.617460 2.674383 23 C 8.505671 8.401154 6.079051 4.784818 4.870529 24 C 8.805694 8.377619 6.027106 4.829428 4.734178 25 C 10.207649 9.648538 7.301627 6.183460 5.979939 26 C 11.287381 10.867199 8.477668 7.327543 7.201732 27 C 12.582127 12.060247 9.680670 8.578651 8.381641 28 C 12.898044 12.167764 9.858984 8.844916 8.526648 29 C 11.974360 11.100956 8.875755 7.931910 7.532311 30 C 10.607891 9.796092 7.549403 6.561431 6.196440 31 C 14.299088 13.507588 11.220249 10.243109 9.890438 32 H 1.080202 3.134259 4.461995 4.885000 5.445671 33 H 3.149835 1.080281 2.876447 4.058190 4.417599 34 H 5.159949 5.480445 4.171696 2.768437 2.226750 35 H 7.443090 6.928839 6.316724 5.341896 3.790606 36 H 5.964055 4.894539 2.761018 2.186141 2.209845 37 H 9.275507 9.323654 7.023604 5.725047 5.841747 38 H 11.207810 10.977169 8.574261 7.378787 7.371847 39 H 13.433112 12.999482 10.595737 9.473746 9.323058 40 H 12.410240 11.385725 9.264090 8.416703 7.935237 41 H 9.934272 8.985815 6.838212 5.935281 5.485159 42 H 4.143919 2.666088 1.087416 2.175393 2.895814 43 H 3.893050 3.176950 1.093744 2.118359 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745519 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328674 0.000000 21 C 2.636848 3.726709 4.044283 3.615649 2.649894 22 C 3.096313 4.133891 4.643007 4.572928 3.880845 23 C 4.720902 5.567079 6.299790 6.603895 6.139704 24 C 4.842322 5.577535 5.999987 6.180761 5.786183 25 C 6.106178 6.669260 6.902884 7.108071 6.858670 26 C 7.185407 7.738170 8.085885 8.398489 8.166549 27 C 8.395161 8.845855 9.060548 9.374153 9.232089 28 C 8.671339 9.023224 9.011960 9.237253 9.179286 29 C 7.811058 8.135665 7.976676 8.089811 8.045892 30 C 6.495221 6.917445 6.854015 6.941782 6.802586 31 C 10.039982 10.321342 10.227094 10.456812 10.465240 32 H 5.615901 6.274319 6.965810 6.538003 5.694144 33 H 5.520075 6.125509 6.004357 4.883157 3.866480 34 H 1.082884 2.109482 3.402505 3.827952 3.433445 35 H 3.300602 2.195941 1.088185 2.160659 3.330569 36 H 3.478974 4.380939 4.358137 3.684000 2.728039 37 H 5.538264 6.326236 7.149077 7.560650 7.142142 38 H 7.237569 7.865302 8.396893 8.771654 8.476544 39 H 9.261879 9.714680 10.001590 10.371863 10.229781 40 H 8.306388 8.542946 8.202892 8.235173 8.266153 41 H 5.937015 6.333124 6.118833 6.072957 5.935556 42 H 4.305255 5.242186 5.253394 4.230481 2.932720 43 H 4.676237 5.872497 6.281185 5.509591 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096942 4.721642 3.025051 2.507421 1.400789 27 C 7.281527 5.973491 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209630 4.268498 2.793600 29 C 6.486121 5.516508 4.953227 3.763932 2.421399 30 C 5.124792 4.130412 3.771743 2.484810 1.400264 31 C 8.829763 7.726979 6.623925 5.706903 4.232017 32 H 6.321304 7.339927 9.052542 9.476331 10.909268 33 H 4.999061 6.449850 8.782959 8.594987 9.769449 34 H 2.969140 3.077018 4.280067 4.703075 6.054294 35 H 4.841390 5.243120 6.652486 6.263834 6.981043 36 H 1.085548 2.129266 4.483626 3.906539 4.937327 37 H 4.931063 3.482312 1.080016 2.211309 2.944225 38 H 6.291859 4.839879 2.725612 2.734131 2.161298 39 H 8.227173 6.869161 5.071899 4.655412 3.406644 40 H 6.949093 6.155185 5.896398 4.634514 3.406246 41 H 4.466430 3.729714 4.035396 2.673208 2.145416 42 H 2.752651 4.145293 6.481077 6.199357 7.341290 43 H 3.076890 4.101363 6.080548 6.111893 7.380168 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399742 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414728 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926646 13.249838 13.639909 12.770320 11.392987 33 H 11.046711 12.169661 12.156917 11.016203 9.767007 34 H 6.987727 8.268393 8.716415 7.998923 6.666726 35 H 8.113773 8.972426 8.842458 7.824562 6.827701 36 H 6.255980 7.319337 7.302883 6.216854 4.927132 37 H 2.914999 4.248628 5.283832 5.309264 4.310820 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149288 1.083499 42 H 8.599513 9.712804 9.737407 8.652839 7.386895 43 H 8.469159 9.681049 9.932953 9.029714 7.719407 31 32 33 34 35 31 C 0.000000 32 H 15.055165 0.000000 33 H 13.448022 4.165316 0.000000 34 H 10.114864 5.563431 6.090520 0.000000 35 H 9.972454 8.010246 6.995558 4.185517 0.000000 36 H 8.621947 6.890954 4.865853 3.979691 5.081196 37 H 6.626605 9.742622 9.760787 4.969235 7.443497 38 H 4.587934 11.772317 11.255431 6.879422 8.490015 39 H 2.672046 14.060922 13.148010 9.054547 9.897414 40 H 2.673184 13.251732 11.202787 8.614206 7.985243 41 H 4.603185 10.767601 8.885504 6.259306 6.130383 42 H 11.044846 5.193441 2.568808 4.792210 6.214296 43 H 11.292355 4.797414 3.536025 4.764029 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605470 2.255813 0.000000 39 H 8.318935 4.703375 2.462611 0.000000 40 H 6.540178 6.331051 4.957273 4.297940 0.000000 41 H 4.123348 4.781268 4.293427 4.957438 2.486198 42 H 2.492684 7.489866 8.827417 10.679862 8.921173 43 H 3.226470 6.963456 8.497928 10.548404 9.471114 41 42 43 41 H 0.000000 42 H 6.570994 0.000000 43 H 7.095763 1.782416 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): 0.3255872 0.0636694 0.0617264 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 2864.6320854077 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000017 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3449 2670. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2862 573. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001633 -0.000000398 -0.000000010 2 9 -0.000000627 -0.000002213 0.000000399 3 9 -0.000001792 0.000001338 -0.000000116 4 8 0.000001139 0.000000753 -0.000000185 5 1 0.000001219 0.000000901 -0.000000214 6 7 -0.000000547 0.000002444 -0.000000367 7 7 0.000000597 0.000001744 -0.000000345 8 7 -0.000000072 0.000002146 -0.000000344 9 7 0.000000237 -0.000000152 -0.000000050 10 7 -0.000000262 -0.000002106 0.000000356 11 6 0.000000274 0.000001967 -0.000000319 12 6 -0.000000781 0.000002552 -0.000000391 13 6 -0.000000002 0.000002041 -0.000000335 14 6 0.000000247 0.000001058 -0.000000175 15 6 -0.000000546 0.000000209 -0.000000040 16 6 -0.000000253 -0.000000683 0.000000121 17 6 -0.000000881 -0.000001315 0.000000279 18 6 -0.000001908 -0.000001270 0.000000318 19 6 -0.000002198 -0.000000161 0.000000133 20 6 -0.000001523 0.000000385 0.000000044 21 6 -0.000000093 0.000000628 -0.000000070 22 6 0.000000539 0.000000070 -0.000000038 23 6 0.000001678 -0.000000963 0.000000040 24 6 0.000000852 -0.000000720 0.000000073 25 6 0.000000635 -0.000000997 0.000000144 26 6 0.000001287 -0.000001477 0.000000222 27 6 0.000001108 -0.000001610 0.000000279 28 6 0.000000156 -0.000001561 0.000000289 29 6 -0.000000579 -0.000001177 0.000000332 30 6 -0.000000280 -0.000000785 0.000000193 31 6 -0.000000018 -0.000001949 0.000000128 32 1 0.000000677 0.000001771 -0.000000334 33 1 -0.000001406 0.000002877 -0.000000395 34 1 0.000000526 -0.000000862 0.000000113 35 1 -0.000002288 -0.000001779 0.000000415 36 1 -0.000000599 0.000001079 -0.000000154 37 1 0.000002275 -0.000001369 0.000000109 38 1 0.000002021 -0.000001631 0.000000146 39 1 0.000001622 -0.000002117 0.000000229 40 1 -0.000001221 -0.000000991 0.000000209 41 1 -0.000000794 -0.000000455 0.000000105 42 1 -0.000000654 0.000002300 -0.000000345 43 1 0.000000601 0.000002479 -0.000000449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002877 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 0.000000215 RMS 0.000000024 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 62 DE= -2.46D-11 DEPred=-2.04D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 4.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 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 0 ITU= 1 0 Eigenvalues --- 0.00213 0.00230 0.00432 0.01050 0.01135 Eigenvalues --- 0.01341 0.01532 0.01567 0.01752 0.01793 Eigenvalues --- 0.01800 0.01895 0.01904 0.02042 0.02082 Eigenvalues --- 0.02099 0.02146 0.02152 0.02182 0.02189 Eigenvalues --- 0.02205 0.02218 0.02233 0.02358 0.02396 Eigenvalues --- 0.02507 0.02515 0.02558 0.02586 0.02645 Eigenvalues --- 0.03126 0.03357 0.04636 0.05335 0.05719 Eigenvalues --- 0.05880 0.06096 0.06484 0.07099 0.07611 Eigenvalues --- 0.08278 0.09017 0.09186 0.10959 0.12749 Eigenvalues --- 0.13036 0.14181 0.15738 0.15896 0.15957 Eigenvalues --- 0.15995 0.16003 0.16007 0.16038 0.16110 Eigenvalues --- 0.16542 0.17203 0.17827 0.20386 0.20988 Eigenvalues --- 0.21985 0.22249 0.22690 0.22920 0.23503 Eigenvalues --- 0.23803 0.24004 0.24333 0.24599 0.24888 Eigenvalues --- 0.25012 0.25284 0.25962 0.26217 0.28117 Eigenvalues --- 0.29395 0.29902 0.30862 0.31541 0.32965 Eigenvalues --- 0.33264 0.33553 0.34348 0.34426 0.34830 Eigenvalues --- 0.35003 0.35132 0.35238 0.35295 0.35397 Eigenvalues --- 0.35428 0.35470 0.35581 0.35692 0.35899 Eigenvalues --- 0.35955 0.36240 0.37240 0.40073 0.42068 Eigenvalues --- 0.42485 0.43553 0.45771 0.46040 0.46181 Eigenvalues --- 0.46731 0.47753 0.48502 0.48878 0.49332 Eigenvalues --- 0.50385 0.51000 0.51936 0.52405 0.53789 Eigenvalues --- 0.54842 0.55863 0.56894 0.58713 0.61721 Eigenvalues --- 0.64893 0.67158 1.29796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-4.25440224D-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= 2.12807744D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 -0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 -0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 0.00000 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R35 2.04093 0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 -0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 -0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 -0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 -0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10532 -0.00000 0.00000 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D59 -0.19238 -0.00000 0.00000 -0.00000 -0.00000 -0.19238 D60 -2.54930 -0.00000 0.00000 -0.00000 -0.00000 -2.54930 D61 2.32753 -0.00000 0.00000 -0.00000 -0.00000 2.32753 D62 -0.02939 -0.00000 0.00000 -0.00000 -0.00000 -0.02939 D63 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D64 -0.20508 -0.00000 0.00000 0.00000 0.00000 -0.20508 D65 -0.01840 0.00000 0.00000 0.00000 0.00000 -0.01840 D66 2.92186 -0.00000 0.00000 0.00000 0.00000 2.92186 D67 -2.82269 0.00000 0.00000 0.00000 0.00000 -2.82269 D68 0.53623 -0.00000 0.00000 0.00000 0.00000 0.53623 D69 0.51590 0.00000 0.00000 -0.00000 -0.00000 0.51590 D70 -2.40836 0.00000 0.00000 -0.00000 -0.00000 -2.40836 D71 -0.28212 -0.00000 0.00000 0.00000 0.00000 -0.28212 D72 2.62557 0.00000 0.00000 0.00000 0.00000 2.62557 D73 2.72193 0.00000 0.00000 -0.00000 -0.00000 2.72193 D74 -0.25477 0.00000 0.00000 -0.00000 -0.00000 -0.25477 D75 -0.14305 -0.00000 0.00000 -0.00000 -0.00000 -0.14305 D76 2.98585 -0.00000 0.00000 -0.00000 -0.00000 2.98585 D77 1.17345 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0.00000 0.00000 0.00000 0.00000 -0.00599 D96 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 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=-6.427248D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582906 5.331200 7.264148 2 9 0 -1.126009 7.964888 3.820236 3 9 0 3.877070 9.621373 3.832039 4 8 0 3.100079 5.639933 4.899426 5 1 0 3.275093 5.388971 3.970584 6 7 0 5.296558 7.400563 0.961289 7 7 0 4.416029 5.999749 2.488757 8 7 0 4.967719 7.072068 3.097029 9 7 0 2.037252 7.549118 8.475043 10 7 0 -0.334691 9.377320 15.478917 11 6 0 4.635396 6.244799 1.209161 12 6 0 5.483605 7.895722 2.170852 13 6 0 4.926133 7.189534 4.545747 14 6 0 3.519087 6.945290 5.055737 15 6 0 2.407023 8.020739 4.910692 16 6 0 1.047491 7.532772 4.565275 17 6 0 0.103302 8.392289 4.139268 18 6 0 0.339733 9.824165 4.264406 19 6 0 1.628835 10.191331 4.201986 20 6 0 2.656107 9.361242 4.347041 21 6 0 3.043501 7.598263 6.287084 22 6 0 2.260657 6.935970 7.350811 23 6 0 0.956806 5.544705 8.846195 24 6 0 1.298780 6.773331 9.341067 25 6 0 0.947369 7.316160 10.666789 26 6 0 0.338546 6.517230 11.643136 27 6 0 0.005110 7.043014 12.881060 28 6 0 0.283825 8.385922 13.160686 29 6 0 0.897074 9.192508 12.196483 30 6 0 1.225131 8.656909 10.960015 31 6 0 -0.058795 8.935575 14.445029 32 1 0 4.306301 5.565846 0.436143 33 1 0 5.967367 8.828070 2.423253 34 1 0 0.817146 6.480059 4.671919 35 1 0 -0.478118 10.459439 4.598614 36 1 0 3.666276 8.391703 6.688355 37 1 0 0.375639 4.764104 9.314532 38 1 0 0.129676 5.471914 11.442253 39 1 0 -0.465106 6.421886 13.635023 40 1 0 1.111219 10.231494 12.420783 41 1 0 1.700150 9.271243 10.204422 42 1 0 5.297141 8.175420 4.815663 43 1 0 5.570586 6.422171 4.984051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112247 0.000000 3 F 5.953835 5.270188 0.000000 4 O 2.826490 4.942660 4.194627 0.000000 5 H 3.703296 5.101731 4.277242 0.977936 0.000000 6 N 7.602599 7.052759 3.897197 4.840791 4.145923 7 N 5.592665 6.028996 3.900133 2.769930 1.967383 8 N 5.643799 6.201103 2.868573 2.964409 2.541830 9 N 2.567460 5.643253 5.407094 4.190421 5.146711 10 N 9.355783 11.770556 12.387424 11.734195 12.703511 11 C 6.842166 6.555167 4.342327 4.042415 3.195047 12 C 6.908972 6.812654 2.884158 4.267891 3.794781 13 C 4.692577 6.144589 2.742946 2.420914 2.509735 14 C 3.351292 4.913549 2.964289 1.379840 1.912909 15 C 3.667634 3.697909 2.426224 2.479655 2.926354 16 C 3.523848 2.337929 3.592548 2.812048 3.148293 17 C 4.617832 1.340022 3.980749 4.139321 4.371342 18 C 5.543525 2.408859 3.569429 5.052778 5.326690 19 C 5.744547 3.562576 2.348675 4.833860 5.081965 20 C 5.089451 4.065923 1.350424 3.788190 4.037797 21 C 2.868373 4.858453 3.288626 2.400802 3.209482 22 C 1.744174 4.999314 4.712318 2.897177 3.853339 23 C 1.714776 5.954466 7.091468 4.492179 5.400952 24 C 2.544417 6.146461 6.716272 4.925185 5.887644 25 C 3.990230 7.182968 7.785305 6.380155 7.346531 26 C 4.704320 8.089400 9.119764 7.339846 8.292426 27 C 6.080250 9.177571 10.174714 8.674904 9.634585 28 C 6.766690 9.455628 10.072805 9.149872 10.118665 29 C 6.301427 8.704104 8.889782 8.409582 9.369487 30 C 4.984754 7.548722 7.666226 7.024836 7.983352 31 C 8.200716 10.722285 11.340058 10.581034 11.550203 32 H 7.354834 6.835019 5.306943 4.623997 3.686047 33 H 7.408499 7.280977 2.642602 4.951463 4.633570 34 H 2.936991 2.589582 4.465018 2.443227 2.779181 35 H 6.136100 2.692289 4.500851 6.010127 6.339611 36 H 3.746818 5.601274 3.116899 3.330628 4.068869 37 H 2.446051 6.533549 8.118548 5.261446 6.111880 38 H 4.425860 8.117069 9.443322 7.187497 8.107179 39 H 6.780264 9.957293 11.188820 9.467452 10.414287 40 H 7.129253 9.171265 9.043711 9.033760 9.976886 41 H 4.917610 7.102927 6.743059 6.579453 7.510873 42 H 5.280171 6.503235 2.252753 3.356008 3.545015 43 H 4.721298 6.969852 3.798687 2.592771 2.713652 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191559 6.625311 6.143147 0.000000 10 N 15.696498 14.238033 13.665317 7.617262 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431798 12 C 1.320307 2.198975 1.342515 7.193074 14.599736 13 C 3.609721 2.430432 1.454067 4.890225 12.328702 14 C 4.486779 2.878878 2.439497 3.775194 11.375810 15 C 4.932729 3.739822 3.278188 3.614381 11.002031 16 C 5.573218 4.243716 4.211434 4.033135 11.154388 17 C 6.168709 5.200773 5.147018 4.821830 11.390775 18 C 6.430750 5.864749 5.509543 5.078077 11.243654 19 C 5.634066 5.317232 4.700944 5.040546 11.475505 20 C 4.720123 4.224947 3.485168 4.550514 11.526656 21 C 5.786143 4.343543 3.762439 2.408758 9.953241 22 C 7.089325 5.400158 5.043944 1.299906 8.874803 23 C 9.189635 7.251917 7.174480 2.307116 7.768520 24 C 9.305714 7.567682 7.248335 1.377382 6.864560 25 C 10.635756 8.980242 8.574618 2.458834 5.389678 26 C 11.809488 10.034755 9.735144 3.739948 4.831830 27 C 13.046387 11.337749 10.970670 4.878394 3.509033 28 C 13.225873 11.690124 11.177758 5.072475 2.596079 29 C 12.198201 10.808177 10.191491 4.224909 3.510808 30 C 10.868737 9.434222 8.851285 2.839336 4.834512 31 C 14.589288 13.099449 12.550522 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585212 16.197258 33 H 2.150605 3.226506 2.129980 7.328416 14.507514 34 H 5.889078 4.236609 4.478617 4.134646 11.247758 35 H 7.478886 6.949317 6.586819 5.461113 10.934923 36 H 6.036510 4.890827 4.041387 2.560454 9.708407 37 H 10.047041 8.027626 8.066675 3.349926 7.732139 38 H 11.843435 9.940650 9.778032 4.093648 5.635822 39 H 13.956293 12.175504 11.873821 5.844470 3.485906 40 H 12.524027 11.290464 10.572935 4.860200 3.488904 41 H 10.093023 8.809662 8.125787 2.463758 5.654390 42 H 3.931488 3.305206 2.068721 4.940668 12.118873 43 H 4.149091 2.781715 2.084867 5.093278 12.399492 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539607 0.000000 14 C 4.066078 3.617350 1.516418 0.000000 15 C 4.671289 4.121615 2.677686 1.553806 0.000000 16 C 5.078921 5.054117 3.893848 2.587368 1.485177 17 C 5.808366 5.750557 4.987138 3.821166 2.457697 18 C 6.371744 5.878885 5.296745 4.361470 2.818461 19 C 5.794094 4.924894 4.472262 3.852106 2.412325 20 C 4.845214 3.857239 3.147828 2.661543 1.475363 21 C 5.491020 4.794368 2.596848 1.472674 1.574180 22 C 6.620950 6.175799 3.877814 2.617460 2.674383 23 C 8.505671 8.401154 6.079052 4.784818 4.870529 24 C 8.805694 8.377619 6.027106 4.829428 4.734178 25 C 10.207649 9.648538 7.301627 6.183460 5.979939 26 C 11.287382 10.867200 8.477669 7.327544 7.201732 27 C 12.582127 12.060248 9.680670 8.578651 8.381640 28 C 12.898044 12.167763 9.858983 8.844916 8.526648 29 C 11.974360 11.100955 8.875753 7.931909 7.532313 30 C 10.607891 9.796091 7.549400 6.561430 6.196442 31 C 14.299088 13.507587 11.220247 10.243108 9.890438 32 H 1.080202 3.134259 4.461995 4.885000 5.445672 33 H 3.149835 1.080281 2.876447 4.058190 4.417599 34 H 5.159949 5.480445 4.171696 2.768437 2.226750 35 H 7.443092 6.928840 6.316724 5.341896 3.790606 36 H 5.964055 4.894539 2.761018 2.186141 2.209845 37 H 9.275508 9.323654 7.023604 5.725048 5.841746 38 H 11.207812 10.977171 8.574265 7.378789 7.371845 39 H 13.433113 12.999483 10.595738 9.473747 9.323057 40 H 12.410240 11.385723 9.264086 8.416702 7.935239 41 H 9.934272 8.985813 6.838208 5.935279 5.485162 42 H 4.143919 2.666088 1.087416 2.175393 2.895814 43 H 3.893050 3.176950 1.093744 2.118359 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745519 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328674 0.000000 21 C 2.636848 3.726709 4.044283 3.615649 2.649894 22 C 3.096313 4.133891 4.643007 4.572928 3.880845 23 C 4.720901 5.567078 6.299789 6.603894 6.139704 24 C 4.842322 5.577536 5.999987 6.180761 5.786183 25 C 6.106179 6.669261 6.902885 7.108071 6.858671 26 C 7.185406 7.738167 8.085881 8.398487 8.166548 27 C 8.395160 8.845853 9.060546 9.374151 9.232088 28 C 8.671340 9.023226 9.011962 9.237254 9.179287 29 C 7.811062 8.135671 7.976682 8.089815 8.045894 30 C 6.495225 6.917451 6.854021 6.941786 6.802588 31 C 10.039984 10.321344 10.227096 10.456813 10.465240 32 H 5.615903 6.274321 6.965813 6.538005 5.694146 33 H 5.520075 6.125509 6.004358 4.883157 3.866480 34 H 1.082884 2.109482 3.402505 3.827952 3.433445 35 H 3.300602 2.195942 1.088185 2.160659 3.330569 36 H 3.478975 4.380939 4.358137 3.684000 2.728039 37 H 5.538263 6.326235 7.149076 7.560649 7.142142 38 H 7.237565 7.865296 8.396886 8.771650 8.476542 39 H 9.261876 9.714676 10.001586 10.371860 10.229779 40 H 8.306394 8.542955 8.202901 8.235179 8.266156 41 H 5.937022 6.333134 6.118844 6.072964 5.935560 42 H 4.305254 5.242185 5.253393 4.230480 2.932719 43 H 4.676237 5.872497 6.281185 5.509591 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540218 1.475023 0.000000 26 C 6.096942 4.721642 3.025051 2.507421 1.400789 27 C 7.281527 5.973491 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209631 4.268498 2.793600 29 C 6.486121 5.516507 4.953227 3.763932 2.421399 30 C 5.124791 4.130411 3.771743 2.484810 1.400264 31 C 8.829763 7.726979 6.623925 5.706903 4.232017 32 H 6.321304 7.339927 9.052542 9.476332 10.909268 33 H 4.999061 6.449850 8.782960 8.594987 9.769449 34 H 2.969140 3.077019 4.280066 4.703076 6.054295 35 H 4.841390 5.243120 6.652485 6.263834 6.981043 36 H 1.085548 2.129266 4.483626 3.906539 4.937326 37 H 4.931063 3.482312 1.080016 2.211309 2.944225 38 H 6.291860 4.839880 2.725612 2.734132 2.161298 39 H 8.227173 6.869161 5.071898 4.655412 3.406644 40 H 6.949093 6.155185 5.896398 4.634514 3.406246 41 H 4.466429 3.729713 4.035396 2.673208 2.145416 42 H 2.752651 4.145293 6.481077 6.199357 7.341289 43 H 3.076889 4.101363 6.080548 6.111892 7.380167 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414728 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926646 13.249838 13.639909 12.770321 11.392987 33 H 11.046712 12.169661 12.156916 11.016202 9.767006 34 H 6.987726 8.268392 8.716416 7.998927 6.666730 35 H 8.113769 8.972423 8.842460 7.824569 6.827709 36 H 6.255981 7.319337 7.302882 6.216852 4.927130 37 H 2.914999 4.248628 5.283833 5.309265 4.310821 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149288 1.083499 42 H 8.599515 9.712805 9.737406 8.652836 7.386892 43 H 8.469161 9.681049 9.932951 9.029710 7.719403 31 32 33 34 35 31 C 0.000000 32 H 15.055165 0.000000 33 H 13.448021 4.165316 0.000000 34 H 10.114866 5.563433 6.090520 0.000000 35 H 9.972456 8.010248 6.995558 4.185517 0.000000 36 H 8.621946 6.890954 4.865853 3.979691 5.081196 37 H 6.626605 9.742622 9.760787 4.969234 7.443496 38 H 4.587933 11.772318 11.255433 6.879418 8.490007 39 H 2.672046 14.060922 13.148011 9.054545 9.897408 40 H 2.673183 13.251733 11.202784 8.614212 7.985254 41 H 4.603184 10.767602 8.885501 6.259313 6.130396 42 H 11.044844 5.193441 2.568808 4.792209 6.214296 43 H 11.292353 4.797414 3.536025 4.764029 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605472 2.255812 0.000000 39 H 8.318936 4.703374 2.462611 0.000000 40 H 6.540175 6.331052 4.957273 4.297940 0.000000 41 H 4.123345 4.781269 4.293427 4.957437 2.486198 42 H 2.492684 7.489866 8.827420 10.679863 8.921169 43 H 3.226469 6.963457 8.497933 10.548407 9.471108 41 42 43 41 H 0.000000 42 H 6.570989 0.000000 43 H 7.095756 1.782416 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): 0.3255872 0.0636694 0.0617264 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 2864.6320375337 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2108. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2083 269. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3418 2672. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 2 cycles NFock= 2 Conv=0.95D-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 0.000001639 -0.000000348 0.000000002 2 9 -0.000000568 -0.000002201 0.000000415 3 9 -0.000001707 0.000001352 -0.000000115 4 8 0.000001116 0.000000755 -0.000000176 5 1 0.000001215 0.000000906 -0.000000222 6 7 -0.000000556 0.000002435 -0.000000350 7 7 0.000000563 0.000001699 -0.000000362 8 7 -0.000000058 0.000002156 -0.000000307 9 7 0.000000293 -0.000000127 -0.000000117 10 7 -0.000000275 -0.000002112 0.000000323 11 6 0.000000260 0.000002008 -0.000000322 12 6 -0.000000758 0.000002548 -0.000000442 13 6 0.000000000 0.000002036 -0.000000324 14 6 0.000000291 0.000001053 -0.000000158 15 6 -0.000000531 0.000000121 -0.000000027 16 6 -0.000000331 -0.000000672 0.000000089 17 6 -0.000000913 -0.000001201 0.000000253 18 6 -0.000001920 -0.000001405 0.000000346 19 6 -0.000002288 -0.000000046 0.000000121 20 6 -0.000001540 0.000000368 0.000000054 21 6 -0.000000106 0.000000595 -0.000000030 22 6 0.000000532 0.000000063 -0.000000047 23 6 0.000001680 -0.000001004 0.000000001 24 6 0.000000834 -0.000000759 0.000000069 25 6 0.000000647 -0.000000995 0.000000148 26 6 0.000001324 -0.000001556 0.000000317 27 6 0.000001223 -0.000001490 0.000000358 28 6 0.000000140 -0.000001564 0.000000308 29 6 -0.000000735 -0.000001216 0.000000395 30 6 -0.000000335 -0.000000673 0.000000187 31 6 0.000000012 -0.000001978 0.000000067 32 1 0.000000671 0.000001780 -0.000000332 33 1 -0.000001403 0.000002882 -0.000000387 34 1 0.000000534 -0.000000878 0.000000123 35 1 -0.000002247 -0.000001794 0.000000396 36 1 -0.000000592 0.000001100 -0.000000164 37 1 0.000002267 -0.000001375 0.000000124 38 1 0.000002099 -0.000001669 0.000000153 39 1 0.000001701 -0.000002151 0.000000228 40 1 -0.000001287 -0.000000981 0.000000150 41 1 -0.000000854 -0.000000436 0.000000046 42 1 -0.000000644 0.000002311 -0.000000342 43 1 0.000000605 0.000002462 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002882 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 0.000000492 RMS 0.000000103 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 63 Trust test= 0.00D+00 RLast= 1.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 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= 0 1 0 Eigenvalues --- 0.00094 0.00267 0.00468 0.01079 0.01157 Eigenvalues --- 0.01357 0.01536 0.01588 0.01771 0.01792 Eigenvalues --- 0.01799 0.01897 0.01903 0.02041 0.02083 Eigenvalues --- 0.02099 0.02145 0.02152 0.02183 0.02190 Eigenvalues --- 0.02205 0.02218 0.02245 0.02358 0.02403 Eigenvalues --- 0.02507 0.02516 0.02559 0.02586 0.02647 Eigenvalues --- 0.03136 0.03409 0.04606 0.05338 0.05721 Eigenvalues --- 0.05880 0.06236 0.06505 0.07140 0.07634 Eigenvalues --- 0.08302 0.09040 0.09208 0.11173 0.12813 Eigenvalues --- 0.13113 0.14471 0.15744 0.15895 0.15955 Eigenvalues --- 0.15995 0.16004 0.16009 0.16044 0.16112 Eigenvalues --- 0.16566 0.17353 0.17844 0.20411 0.21071 Eigenvalues --- 0.21990 0.22269 0.22746 0.22935 0.23508 Eigenvalues --- 0.23808 0.24030 0.24338 0.24610 0.24914 Eigenvalues --- 0.25012 0.25290 0.25981 0.26231 0.28178 Eigenvalues --- 0.29438 0.29945 0.30921 0.31654 0.32972 Eigenvalues --- 0.33280 0.33593 0.34346 0.34430 0.34860 Eigenvalues --- 0.34999 0.35137 0.35244 0.35300 0.35397 Eigenvalues --- 0.35428 0.35468 0.35582 0.35693 0.35901 Eigenvalues --- 0.35957 0.36250 0.37301 0.40187 0.42107 Eigenvalues --- 0.42485 0.43626 0.45774 0.46076 0.46283 Eigenvalues --- 0.46794 0.47748 0.48531 0.48976 0.49412 Eigenvalues --- 0.50636 0.51037 0.51963 0.52409 0.53882 Eigenvalues --- 0.54871 0.55904 0.56892 0.58749 0.61742 Eigenvalues --- 0.64919 0.67276 1.29825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-3.10214597D-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: 0.04520 0.95480 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 0.00000 2.53227 R4 2.55193 0.00000 -0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 0.00000 2.49502 R9 2.55234 0.00000 -0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 0.00000 -0.00000 0.00000 -0.00000 2.53699 R12 2.74779 0.00000 -0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 0.00000 -0.00000 0.00000 0.00000 2.60288 R15 2.18766 -0.00000 -0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 -0.00000 0.00000 -0.00000 0.00000 2.04129 R17 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 -0.00000 -0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 0.00000 -0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 -0.00000 0.00000 0.00000 2.93627 R22 2.78295 0.00000 -0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 0.00000 -0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 0.00000 -0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 -0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 -0.00000 0.00000 2.54359 R27 2.04635 0.00000 0.00000 -0.00000 0.00000 2.04635 R28 2.75267 -0.00000 -0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 -0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 0.00000 2.05637 R31 2.51083 0.00000 -0.00000 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D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 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=-1.328267D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582906 5.331200 7.264149 2 9 0 -1.126008 7.964892 3.820235 3 9 0 3.877074 9.621373 3.832042 4 8 0 3.100078 5.639933 4.899425 5 1 0 3.275091 5.388971 3.970584 6 7 0 5.296556 7.400563 0.961289 7 7 0 4.416027 5.999749 2.488756 8 7 0 4.967718 7.072067 3.097029 9 7 0 2.037252 7.549117 8.475043 10 7 0 -0.334694 9.377321 15.478916 11 6 0 4.635394 6.244800 1.209160 12 6 0 5.483605 7.895721 2.170852 13 6 0 4.926133 7.189531 4.545747 14 6 0 3.519087 6.945289 5.055738 15 6 0 2.407024 8.020739 4.910693 16 6 0 1.047492 7.532774 4.565275 17 6 0 0.103304 8.392291 4.139267 18 6 0 0.339736 9.824168 4.264406 19 6 0 1.628839 10.191332 4.201987 20 6 0 2.656110 9.361243 4.347042 21 6 0 3.043501 7.598262 6.287084 22 6 0 2.260657 6.935970 7.350811 23 6 0 0.956806 5.544705 8.846195 24 6 0 1.298780 6.773331 9.341067 25 6 0 0.947369 7.316160 10.666789 26 6 0 0.338553 6.517227 11.643139 27 6 0 0.005115 7.043012 12.881062 28 6 0 0.283823 8.385922 13.160685 29 6 0 0.897066 9.192510 12.196480 30 6 0 1.225125 8.656910 10.960013 31 6 0 -0.058797 8.935575 14.445028 32 1 0 4.306297 5.565848 0.436142 33 1 0 5.967367 8.828069 2.423254 34 1 0 0.817146 6.480061 4.671919 35 1 0 -0.478115 10.459442 4.598613 36 1 0 3.666277 8.391702 6.688355 37 1 0 0.375638 4.764104 9.314533 38 1 0 0.129688 5.471910 11.442257 39 1 0 -0.465095 6.421883 13.635027 40 1 0 1.111206 10.231497 12.420778 41 1 0 1.700139 9.271246 10.204418 42 1 0 5.297143 8.175417 4.815663 43 1 0 5.570586 6.422167 4.984050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112249 0.000000 3 F 5.953834 5.270189 0.000000 4 O 2.826490 4.942660 4.194627 0.000000 5 H 3.703296 5.101730 4.277242 0.977936 0.000000 6 N 7.602599 7.052756 3.897198 4.840791 4.145923 7 N 5.592665 6.028994 3.900134 2.769931 1.967383 8 N 5.643799 6.201102 2.868573 2.964409 2.541830 9 N 2.567460 5.643254 5.407092 4.190421 5.146711 10 N 9.355783 11.770555 12.387421 11.734195 12.703511 11 C 6.842166 6.555164 4.342327 4.042415 3.195047 12 C 6.908972 6.812652 2.884158 4.267891 3.794781 13 C 4.692576 6.144588 2.742946 2.420914 2.509735 14 C 3.351292 4.913549 2.964289 1.379840 1.912909 15 C 3.667635 3.697909 2.426224 2.479655 2.926354 16 C 3.523850 2.337929 3.592549 2.812048 3.148292 17 C 4.617833 1.340022 3.980750 4.139320 4.371341 18 C 5.543526 2.408859 3.569429 5.052777 5.326689 19 C 5.744548 3.562576 2.348675 4.833860 5.081965 20 C 5.089452 4.065923 1.350424 3.788190 4.037797 21 C 2.868373 4.858453 3.288625 2.400802 3.209482 22 C 1.744174 4.999315 4.712317 2.897177 3.853339 23 C 1.714776 5.954468 7.091467 4.492179 5.400952 24 C 2.544417 6.146462 6.716271 4.925185 5.887644 25 C 3.990230 7.182969 7.785303 6.380155 7.346531 26 C 4.704320 8.089406 9.119763 7.339846 8.292426 27 C 6.080250 9.177575 10.174712 8.674903 9.634584 28 C 6.766690 9.455628 10.072803 9.149872 10.118664 29 C 6.301427 8.704100 8.889780 8.409582 9.369487 30 C 4.984754 7.548718 7.666224 7.024836 7.983352 31 C 8.200716 10.722285 11.340056 10.581034 11.550203 32 H 7.354835 6.835015 5.306944 4.623997 3.686048 33 H 7.408499 7.280975 2.642601 4.951463 4.633570 34 H 2.936993 2.589582 4.465019 2.443226 2.779181 35 H 6.136102 2.692289 4.500851 6.010126 6.339610 36 H 3.746818 5.601275 3.116897 3.330628 4.068869 37 H 2.446051 6.533551 8.118547 5.261446 6.111880 38 H 4.425860 8.117078 9.443321 7.187496 8.107179 39 H 6.780264 9.957300 11.188819 9.467451 10.414286 40 H 7.129253 9.171258 9.043709 9.033760 9.976886 41 H 4.917610 7.102919 6.743056 6.579453 7.510873 42 H 5.280171 6.503235 2.252753 3.356008 3.545015 43 H 4.721297 6.969851 3.798687 2.592771 2.713651 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191559 6.625311 6.143147 0.000000 10 N 15.696498 14.238033 13.665317 7.617262 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431798 12 C 1.320307 2.198975 1.342515 7.193073 14.599736 13 C 3.609721 2.430432 1.454067 4.890226 12.328703 14 C 4.486779 2.878878 2.439497 3.775194 11.375810 15 C 4.932728 3.739822 3.278187 3.614381 11.002030 16 C 5.573216 4.243715 4.211433 4.033135 11.154387 17 C 6.168707 5.200771 5.147017 4.821830 11.390775 18 C 6.430747 5.864747 5.509542 5.078078 11.243654 19 C 5.634063 5.317231 4.700943 5.040547 11.475504 20 C 4.720122 4.224946 3.485168 4.550513 11.526655 21 C 5.786142 4.343543 3.762439 2.408758 9.953241 22 C 7.089325 5.400158 5.043944 1.299906 8.874803 23 C 9.189635 7.251917 7.174480 2.307116 7.768520 24 C 9.305714 7.567682 7.248335 1.377382 6.864560 25 C 10.635755 8.980242 8.574618 2.458834 5.389678 26 C 11.809488 10.034754 9.735144 3.739947 4.831830 27 C 13.046386 11.337749 10.970669 4.878394 3.509033 28 C 13.225872 11.690124 11.177758 5.072475 2.596079 29 C 12.198201 10.808178 10.191492 4.224909 3.510808 30 C 10.868737 9.434222 8.851286 2.839336 4.834512 31 C 14.589287 13.099449 12.550522 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585211 16.197258 33 H 2.150605 3.226506 2.129980 7.328415 14.507514 34 H 5.889076 4.236608 4.478616 4.134646 11.247757 35 H 7.478883 6.949315 6.586817 5.461114 10.934923 36 H 6.036510 4.890827 4.041387 2.560454 9.708407 37 H 10.047041 8.027626 8.066675 3.349926 7.732138 38 H 11.843434 9.940649 9.778031 4.093648 5.635822 39 H 13.956292 12.175504 11.873820 5.844470 3.485906 40 H 12.524027 11.290465 10.572937 4.860201 3.488904 41 H 10.093023 8.809663 8.125789 2.463759 5.654390 42 H 3.931488 3.305207 2.068721 4.940668 12.118874 43 H 4.149091 2.781714 2.084867 5.093279 12.399494 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617349 1.516418 0.000000 15 C 4.671289 4.121614 2.677686 1.553806 0.000000 16 C 5.078919 5.054116 3.893848 2.587368 1.485177 17 C 5.808364 5.750555 4.987138 3.821166 2.457697 18 C 6.371741 5.878883 5.296744 4.361470 2.818461 19 C 5.794092 4.924892 4.472263 3.852107 2.412325 20 C 4.845213 3.857238 3.147828 2.661543 1.475363 21 C 5.491020 4.794367 2.596848 1.472674 1.574181 22 C 6.620950 6.175799 3.877814 2.617460 2.674383 23 C 8.505671 8.401154 6.079051 4.784818 4.870529 24 C 8.805694 8.377619 6.027106 4.829428 4.734179 25 C 10.207649 9.648537 7.301627 6.183460 5.979939 26 C 11.287381 10.867199 8.477668 7.327543 7.201732 27 C 12.582127 12.060247 9.680670 8.578651 8.381641 28 C 12.898044 12.167763 9.858984 8.844916 8.526648 29 C 11.974360 11.100956 8.875755 7.931910 7.532312 30 C 10.607891 9.796092 7.549402 6.561431 6.196441 31 C 14.299088 13.507587 11.220248 10.243108 9.890437 32 H 1.080202 3.134259 4.461995 4.885000 5.445671 33 H 3.149835 1.080281 2.876447 4.058190 4.417598 34 H 5.159948 5.480444 4.171696 2.768437 2.226750 35 H 7.443089 6.928837 6.316724 5.341896 3.790606 36 H 5.964055 4.894539 2.761018 2.186141 2.209845 37 H 9.275508 9.323654 7.023604 5.725048 5.841747 38 H 11.207811 10.977169 8.574262 7.378787 7.371847 39 H 13.433113 12.999482 10.595737 9.473746 9.323058 40 H 12.410240 11.385724 9.264089 8.416702 7.935237 41 H 9.934272 8.985814 6.838211 5.935280 5.485160 42 H 4.143919 2.666088 1.087416 2.175393 2.895815 43 H 3.893050 3.176950 1.093744 2.118359 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745519 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636849 3.726709 4.044284 3.615649 2.649894 22 C 3.096314 4.133892 4.643008 4.572929 3.880845 23 C 4.720902 5.567080 6.299790 6.603896 6.139704 24 C 4.842323 5.577537 5.999988 6.180762 5.786183 25 C 6.106179 6.669261 6.902885 7.108072 6.858670 26 C 7.185408 7.738171 8.085886 8.398489 8.166548 27 C 8.395162 8.845856 9.060549 9.374153 9.232088 28 C 8.671340 9.023226 9.011962 9.237254 9.179286 29 C 7.811059 8.135668 7.976679 8.089812 8.045892 30 C 6.495222 6.917447 6.854017 6.941783 6.802586 31 C 10.039983 10.321344 10.227096 10.456813 10.465239 32 H 5.615901 6.274318 6.965809 6.538003 5.694145 33 H 5.520073 6.125508 6.004355 4.883155 3.866479 34 H 1.082884 2.109482 3.402505 3.827952 3.433445 35 H 3.300602 2.195941 1.088185 2.160659 3.330569 36 H 3.478975 4.380939 4.358138 3.684000 2.728038 37 H 5.538264 6.326237 7.149077 7.560651 7.142142 38 H 7.237570 7.865303 8.396893 8.771654 8.476544 39 H 9.261879 9.714682 10.001591 10.371864 10.229781 40 H 8.306390 8.542949 8.202895 8.235174 8.266153 41 H 5.937017 6.333127 6.118836 6.072958 5.935556 42 H 4.305255 5.242186 5.253394 4.230481 2.932720 43 H 4.676237 5.872497 6.281185 5.509591 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540218 1.475023 0.000000 26 C 6.096942 4.721642 3.025051 2.507421 1.400789 27 C 7.281527 5.973491 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209630 4.268498 2.793600 29 C 6.486121 5.516508 4.953227 3.763932 2.421399 30 C 5.124792 4.130412 3.771743 2.484810 1.400264 31 C 8.829763 7.726979 6.623925 5.706903 4.232017 32 H 6.321304 7.339927 9.052542 9.476331 10.909268 33 H 4.999060 6.449850 8.782959 8.594986 9.769448 34 H 2.969140 3.077019 4.280067 4.703076 6.054295 35 H 4.841391 5.243121 6.652487 6.263836 6.981045 36 H 1.085548 2.129266 4.483626 3.906539 4.937326 37 H 4.931063 3.482312 1.080016 2.211309 2.944225 38 H 6.291859 4.839879 2.725613 2.734131 2.161298 39 H 8.227173 6.869161 5.071899 4.655412 3.406644 40 H 6.949093 6.155185 5.896398 4.634514 3.406246 41 H 4.466430 3.729714 4.035396 2.673208 2.145416 42 H 2.752651 4.145293 6.481077 6.199357 7.341290 43 H 3.076890 4.101363 6.080548 6.111893 7.380168 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414728 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926646 13.249838 13.639909 12.770320 11.392987 33 H 11.046711 12.169660 12.156915 11.016202 9.767006 34 H 6.987728 8.268394 8.716416 7.998924 6.666727 35 H 8.113775 8.972428 8.842461 7.824565 6.827705 36 H 6.255980 7.319337 7.302882 6.216853 4.927131 37 H 2.915000 4.248628 5.283833 5.309264 4.310820 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149288 1.083499 42 H 8.599513 9.712804 9.737406 8.652838 7.386894 43 H 8.469160 9.681049 9.932953 9.029713 7.719407 31 32 33 34 35 31 C 0.000000 32 H 15.055165 0.000000 33 H 13.448021 4.165316 0.000000 34 H 10.114865 5.563431 6.090519 0.000000 35 H 9.972456 8.010245 6.995556 4.185516 0.000000 36 H 8.621946 6.890954 4.865852 3.979691 5.081196 37 H 6.626605 9.742622 9.760787 4.969235 7.443498 38 H 4.587934 11.772318 11.255431 6.879422 8.490016 39 H 2.672046 14.060922 13.148009 9.054548 9.897415 40 H 2.673183 13.251732 11.202785 8.614208 7.985247 41 H 4.603184 10.767602 8.885502 6.259308 6.130387 42 H 11.044845 5.193441 2.568809 4.792210 6.214297 43 H 11.292355 4.797414 3.536025 4.764029 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605470 2.255813 0.000000 39 H 8.318935 4.703375 2.462611 0.000000 40 H 6.540177 6.331051 4.957273 4.297940 0.000000 41 H 4.123348 4.781268 4.293427 4.957437 2.486198 42 H 2.492684 7.489866 8.827417 10.679861 8.921172 43 H 3.226470 6.963457 8.497929 10.548405 9.471113 41 42 43 41 H 0.000000 42 H 6.570993 0.000000 43 H 7.095762 1.782416 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): 0.3255872 0.0636694 0.0617264 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 2864.6320721355 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3422 2682. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1105. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2190 160. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001624 -0.000000426 -0.000000036 2 9 -0.000000647 -0.000002218 0.000000390 3 9 -0.000001813 0.000001333 -0.000000102 4 8 0.000001132 0.000000746 -0.000000189 5 1 0.000001219 0.000000897 -0.000000212 6 7 -0.000000548 0.000002458 -0.000000387 7 7 0.000000627 0.000001758 -0.000000325 8 7 -0.000000084 0.000002140 -0.000000357 9 7 0.000000207 -0.000000173 0.000000038 10 7 -0.000000257 -0.000002109 0.000000358 11 6 0.000000273 0.000001957 -0.000000314 12 6 -0.000000799 0.000002547 -0.000000364 13 6 0.000000010 0.000002048 -0.000000346 14 6 0.000000259 0.000001070 -0.000000183 15 6 -0.000000556 0.000000236 -0.000000055 16 6 -0.000000220 -0.000000695 0.000000145 17 6 -0.000000890 -0.000001338 0.000000284 18 6 -0.000001899 -0.000001243 0.000000292 19 6 -0.000002110 -0.000000214 0.000000148 20 6 -0.000001563 0.000000415 0.000000025 21 6 -0.000000088 0.000000637 -0.000000089 22 6 0.000000528 0.000000060 -0.000000029 23 6 0.000001683 -0.000000901 0.000000071 24 6 0.000000857 -0.000000702 0.000000081 25 6 0.000000633 -0.000001012 0.000000128 26 6 0.000001343 -0.000001477 0.000000120 27 6 0.000001085 -0.000001851 0.000000213 28 6 0.000000177 -0.000001598 0.000000209 29 6 -0.000000483 -0.000001051 0.000000131 30 6 -0.000000288 -0.000000857 0.000000113 31 6 -0.000000115 -0.000001797 0.000000473 32 1 0.000000680 0.000001768 -0.000000338 33 1 -0.000001411 0.000002873 -0.000000400 34 1 0.000000524 -0.000000867 0.000000117 35 1 -0.000002314 -0.000001766 0.000000422 36 1 -0.000000598 0.000001079 -0.000000151 37 1 0.000002283 -0.000001360 0.000000098 38 1 0.000002040 -0.000001616 0.000000166 39 1 0.000001618 -0.000002140 0.000000290 40 1 -0.000001236 -0.000000932 0.000000232 41 1 -0.000000824 -0.000000454 0.000000122 42 1 -0.000000657 0.000002292 -0.000000344 43 1 0.000000598 0.000002482 -0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002873 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 0.000000174 RMS 0.000000025 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 64 DE= -2.23D-11 DEPred=-1.33D-11 R= 1.68D+00 Trust test= 1.68D+00 RLast= 1.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00178 0.00238 0.00398 0.01028 0.01140 Eigenvalues --- 0.01332 0.01534 0.01576 0.01749 0.01795 Eigenvalues --- 0.01810 0.01896 0.01904 0.02043 0.02083 Eigenvalues --- 0.02099 0.02146 0.02152 0.02183 0.02189 Eigenvalues --- 0.02205 0.02218 0.02236 0.02356 0.02392 Eigenvalues --- 0.02508 0.02515 0.02558 0.02591 0.02645 Eigenvalues --- 0.03139 0.03386 0.04621 0.05326 0.05722 Eigenvalues --- 0.05885 0.06147 0.06501 0.07107 0.07625 Eigenvalues --- 0.08282 0.09045 0.09180 0.11012 0.12796 Eigenvalues --- 0.12959 0.14151 0.15749 0.15897 0.15957 Eigenvalues --- 0.15995 0.16003 0.16008 0.16046 0.16121 Eigenvalues --- 0.16569 0.17305 0.17833 0.20400 0.21010 Eigenvalues --- 0.21984 0.22247 0.22716 0.22925 0.23516 Eigenvalues --- 0.23809 0.24007 0.24346 0.24617 0.24891 Eigenvalues --- 0.25012 0.25299 0.25969 0.26247 0.28167 Eigenvalues --- 0.29464 0.29907 0.30829 0.31619 0.32988 Eigenvalues --- 0.33275 0.33572 0.34356 0.34429 0.34834 Eigenvalues --- 0.35003 0.35133 0.35231 0.35301 0.35396 Eigenvalues --- 0.35428 0.35473 0.35583 0.35694 0.35901 Eigenvalues --- 0.35957 0.36245 0.37225 0.40261 0.42170 Eigenvalues --- 0.42486 0.43590 0.45769 0.46070 0.46232 Eigenvalues --- 0.46834 0.47745 0.48527 0.49001 0.49460 Eigenvalues --- 0.50439 0.51152 0.51965 0.52417 0.53782 Eigenvalues --- 0.54788 0.55883 0.56905 0.58741 0.61675 Eigenvalues --- 0.64885 0.67231 1.29803 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.16654185D-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= 1.77802593D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 -0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 -0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 -0.00000 0.00000 -0.00000 -0.00000 2.60288 R15 2.18766 -0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 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2.04093 -0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 -0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 -0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 -0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A7 2.27677 0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 -0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90258 -0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 -0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 -0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 -0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10532 -0.00000 0.00000 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D59 -0.19238 0.00000 0.00000 -0.00000 -0.00000 -0.19238 D60 -2.54930 0.00000 0.00000 -0.00000 -0.00000 -2.54930 D61 2.32753 0.00000 0.00000 -0.00000 -0.00000 2.32753 D62 -0.02939 0.00000 0.00000 0.00000 0.00000 -0.02939 D63 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D64 -0.20508 0.00000 0.00000 -0.00000 -0.00000 -0.20508 D65 -0.01840 0.00000 0.00000 0.00000 0.00000 -0.01840 D66 2.92186 0.00000 0.00000 -0.00000 -0.00000 2.92186 D67 -2.82269 0.00000 0.00000 -0.00000 -0.00000 -2.82269 D68 0.53623 0.00000 0.00000 -0.00000 -0.00000 0.53623 D69 0.51590 -0.00000 0.00000 -0.00000 -0.00000 0.51590 D70 -2.40836 -0.00000 0.00000 -0.00000 -0.00000 -2.40836 D71 -0.28212 0.00000 0.00000 0.00000 0.00000 -0.28212 D72 2.62557 0.00000 0.00000 0.00000 0.00000 2.62557 D73 2.72193 0.00000 0.00000 0.00000 0.00000 2.72193 D74 -0.25477 0.00000 0.00000 0.00000 0.00000 -0.25477 D75 -0.14305 0.00000 0.00000 -0.00001 -0.00001 -0.14305 D76 2.98585 -0.00000 0.00000 -0.00001 -0.00001 2.98584 D77 1.17345 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-0.00000 -0.00599 D96 3.13684 0.00000 0.00000 -0.00000 -0.00000 3.13684 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12770 -0.00000 0.00000 -0.00000 -0.00000 3.12770 D100 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 D103 3.13534 -0.00000 0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.934486D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582882 5.331210 7.264141 2 9 0 -1.126002 7.964906 3.820209 3 9 0 3.877086 9.621374 3.832056 4 8 0 3.100068 5.639935 4.899425 5 1 0 3.275088 5.388970 3.970586 6 7 0 5.296557 7.400557 0.961295 7 7 0 4.416037 5.999738 2.488763 8 7 0 4.967720 7.072061 3.097035 9 7 0 2.037246 7.549119 8.475043 10 7 0 -0.334675 9.377308 15.478929 11 6 0 4.635403 6.244789 1.209167 12 6 0 5.483600 7.895718 2.170858 13 6 0 4.926131 7.189525 4.545753 14 6 0 3.519082 6.945290 5.055739 15 6 0 2.407023 8.020744 4.910690 16 6 0 1.047492 7.532782 4.565264 17 6 0 0.103309 8.392302 4.139249 18 6 0 0.339745 9.824178 4.264387 19 6 0 1.628849 10.191341 4.201977 20 6 0 2.656116 9.361246 4.347042 21 6 0 3.043494 7.598264 6.287084 22 6 0 2.260645 6.935974 7.350809 23 6 0 0.956786 5.544713 8.846189 24 6 0 1.298771 6.773334 9.341066 25 6 0 0.947366 7.316160 10.666791 26 6 0 0.338583 6.517217 11.643152 27 6 0 0.005151 7.042998 12.881078 28 6 0 0.283831 8.385916 13.160693 29 6 0 0.897042 9.192514 12.196475 30 6 0 1.225095 8.656918 10.960006 31 6 0 -0.058783 8.935565 14.445039 32 1 0 4.306313 5.565833 0.436149 33 1 0 5.967354 8.828070 2.423259 34 1 0 0.817140 6.480071 4.671909 35 1 0 -0.478107 10.459455 4.598585 36 1 0 3.666271 8.391702 6.688356 37 1 0 0.375612 4.764116 9.314525 38 1 0 0.129744 5.471893 11.442278 39 1 0 -0.465032 6.421860 13.635053 40 1 0 1.111160 10.231508 12.420767 41 1 0 1.700085 9.271262 10.204401 42 1 0 5.297145 8.175408 4.815671 43 1 0 5.570578 6.422158 4.984057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112248 0.000000 3 F 5.953831 5.270191 0.000000 4 O 2.826490 4.942657 4.194627 0.000000 5 H 3.703296 5.101730 4.277247 0.977936 0.000000 6 N 7.602595 7.052740 3.897203 4.840788 4.145920 7 N 5.592668 6.028999 3.900148 2.769932 1.967384 8 N 5.643799 6.201096 2.868577 2.964409 2.541828 9 N 2.567461 5.643270 5.407087 4.190420 5.146711 10 N 9.355783 11.770591 12.387419 11.734194 12.703511 11 C 6.842166 6.555161 4.342341 4.042414 3.195046 12 C 6.908968 6.812634 2.884156 4.267887 3.794777 13 C 4.692578 6.144586 2.742945 2.420913 2.509733 14 C 3.351293 4.913548 2.964287 1.379840 1.912909 15 C 3.667634 3.697909 2.426223 2.479655 2.926357 16 C 3.523848 2.337929 3.592550 2.812046 3.148295 17 C 4.617833 1.340022 3.980751 4.139318 4.371343 18 C 5.543526 2.408858 3.569429 5.052776 5.326690 19 C 5.744549 3.562578 2.348675 4.833861 5.081969 20 C 5.089449 4.065923 1.350425 3.788189 4.037800 21 C 2.868373 4.858456 3.288619 2.400801 3.209483 22 C 1.744174 4.999321 4.712312 2.897176 3.853339 23 C 1.714776 5.954479 7.091463 4.492178 5.400952 24 C 2.544417 6.146481 6.716266 4.925183 5.887643 25 C 3.990230 7.182994 7.785299 6.380153 7.346531 26 C 4.704320 8.089453 9.119760 7.339841 8.292422 27 C 6.080249 9.177623 10.174710 8.674899 9.634582 28 C 6.766689 9.455660 10.072800 9.149871 10.118664 29 C 6.301426 8.704112 8.889775 8.409583 9.369488 30 C 4.984753 7.548724 7.666218 7.024837 7.983354 31 C 8.200715 10.722320 11.340053 10.581032 11.550203 32 H 7.354835 6.835017 5.306961 4.623997 3.686048 33 H 7.408493 7.280949 2.642586 4.951458 4.633566 34 H 2.936990 2.589581 4.465021 2.443225 2.779184 35 H 6.136104 2.692287 4.500850 6.010126 6.339612 36 H 3.746819 5.601277 3.116888 3.330628 4.068869 37 H 2.446052 6.533560 8.118544 5.261447 6.111881 38 H 4.425859 8.117139 9.443318 7.187488 8.107173 39 H 6.780264 9.957361 11.188817 9.467446 10.414282 40 H 7.129252 9.171258 9.043703 9.033763 9.976889 41 H 4.917609 7.102904 6.743049 6.579457 7.510877 42 H 5.280173 6.503235 2.252750 3.356008 3.545014 43 H 4.721299 6.969849 3.798685 2.592770 2.713646 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191556 6.625313 6.143145 0.000000 10 N 15.696497 14.238035 13.665316 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825897 15.431800 12 C 1.320307 2.198976 1.342515 7.193069 14.599732 13 C 3.609721 2.430431 1.454067 4.890224 12.328699 14 C 4.486776 2.878882 2.439497 3.775194 11.375809 15 C 4.932723 3.739830 3.278187 3.614385 11.002038 16 C 5.573207 4.243722 4.211431 4.033144 11.154404 17 C 6.168693 5.200778 5.147012 4.821844 11.390804 18 C 6.430734 5.864754 5.509538 5.078093 11.243687 19 C 5.634054 5.317241 4.700942 5.040558 11.475527 20 C 4.720118 4.224957 3.485169 4.550516 11.526664 21 C 5.786140 4.343547 3.762439 2.408758 9.953242 22 C 7.089322 5.400161 5.043943 1.299906 8.874803 23 C 9.189631 7.251919 7.174479 2.307116 7.768519 24 C 9.305711 7.567684 7.248334 1.377382 6.864560 25 C 10.635753 8.980244 8.574615 2.458834 5.389678 26 C 11.809482 10.034752 9.735136 3.739945 4.831830 27 C 13.046381 11.337747 10.970662 4.878392 3.509033 28 C 13.225870 11.690126 11.177756 5.072475 2.596079 29 C 12.198202 10.808183 10.191494 4.224911 3.510808 30 C 10.868738 9.434228 8.851289 2.839339 4.834513 31 C 14.589286 13.099451 12.550521 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585214 16.197263 33 H 2.150605 3.226506 2.129980 7.328408 14.507506 34 H 5.889068 4.236614 4.478615 4.134653 11.247770 35 H 7.478869 6.949322 6.586814 5.461134 10.934966 36 H 6.036508 4.890830 4.041387 2.560453 9.708406 37 H 10.047038 8.027629 8.066675 3.349925 7.732136 38 H 11.843425 9.940642 9.778018 4.093644 5.635823 39 H 13.956285 12.175500 11.873810 5.844468 3.485907 40 H 12.524030 11.290473 10.572944 4.860204 3.488904 41 H 10.093026 8.809673 8.125797 2.463764 5.654390 42 H 3.931489 3.305207 2.068721 4.940666 12.118871 43 H 4.149093 2.781707 2.084866 5.093276 12.399486 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066079 3.617345 1.516418 0.000000 15 C 4.671292 4.121606 2.677687 1.553807 0.000000 16 C 5.078920 5.054103 3.893848 2.587367 1.485177 17 C 5.808362 5.750538 4.987136 3.821165 2.457697 18 C 6.371740 5.878866 5.296744 4.361470 2.818461 19 C 5.794096 4.924879 4.472264 3.852108 2.412327 20 C 4.845219 3.857229 3.147829 2.661543 1.475362 21 C 5.491021 4.794363 2.596849 1.472674 1.574181 22 C 6.620950 6.175795 3.877814 2.617460 2.674385 23 C 8.505671 8.401150 6.079051 4.784818 4.870531 24 C 8.805694 8.377614 6.027104 4.829427 4.734182 25 C 10.207649 9.648533 7.301624 6.183459 5.979944 26 C 11.287379 10.867190 8.477657 7.327539 7.201742 27 C 12.582126 12.060238 9.680659 8.578647 8.381651 28 C 12.898045 12.167759 9.858980 8.844915 8.526655 29 C 11.974364 11.100955 8.875758 7.931912 7.532315 30 C 10.607895 9.796091 7.549407 6.561433 6.196442 31 C 14.299090 13.507583 11.220244 10.243108 9.890445 32 H 1.080202 3.134259 4.461994 4.885002 5.445677 33 H 3.149835 1.080281 2.876448 4.058184 4.417584 34 H 5.159949 5.480434 4.171696 2.768436 2.226750 35 H 7.443088 6.928821 6.316725 5.341897 3.790606 36 H 5.964056 4.894535 2.761019 2.186141 2.209845 37 H 9.275508 9.323650 7.023605 5.725048 5.841748 38 H 11.207805 10.977155 8.574243 7.378780 7.371858 39 H 13.433110 12.999471 10.595722 9.473741 9.323070 40 H 12.410246 11.385727 9.264098 8.416707 7.935238 41 H 9.934278 8.985818 6.838224 5.935286 5.485156 42 H 4.143919 2.666089 1.087416 2.175393 2.895817 43 H 3.893046 3.176954 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456650 0.000000 19 C 2.745521 2.359607 1.341824 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636850 3.726712 4.044287 3.615652 2.649893 22 C 3.096317 4.133898 4.643014 4.572934 3.880845 23 C 4.720907 5.567089 6.299799 6.603902 6.139705 24 C 4.842332 5.577552 6.000004 6.180773 5.786186 25 C 6.106192 6.669282 6.902908 7.108087 6.858675 26 C 7.185431 7.738208 8.085924 8.398515 8.166559 27 C 8.395184 8.845894 9.060590 9.374181 9.232100 28 C 8.671355 9.023252 9.011991 9.237274 9.179294 29 C 7.811064 8.135678 7.976692 8.089821 8.045894 30 C 6.495224 6.917452 6.854024 6.941788 6.802587 31 C 10.039999 10.321372 10.227127 10.456835 10.465248 32 H 5.615906 6.274322 6.965814 6.538011 5.694155 33 H 5.520055 6.125483 6.004329 4.883131 3.866461 34 H 1.082884 2.109482 3.402504 3.827954 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478975 4.380941 4.358140 3.684002 2.728036 37 H 5.538268 6.326245 7.149084 7.560656 7.142142 38 H 7.237600 7.865350 8.396941 8.771686 8.476556 39 H 9.261908 9.714728 10.001641 10.371897 10.229795 40 H 8.306389 8.542950 8.202898 8.235176 8.266152 41 H 5.937007 6.333114 6.118825 6.072950 5.935550 42 H 4.305256 5.242187 5.253396 4.230484 2.932722 43 H 4.676236 5.872495 6.281184 5.509593 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096939 4.721640 3.025052 2.507421 1.400788 27 C 7.281525 5.973490 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209629 4.268498 2.793600 29 C 6.486123 5.516509 4.953225 3.763932 2.421399 30 C 5.124794 4.130413 3.771741 2.484810 1.400264 31 C 8.829763 7.726979 6.623924 5.706902 4.232017 32 H 6.321307 7.339929 9.052544 9.476334 10.909271 33 H 4.999053 6.449842 8.782953 8.594978 9.769440 34 H 2.969141 3.077021 4.280071 4.703084 6.054305 35 H 4.841396 5.243130 6.652499 6.263857 6.981074 36 H 1.085548 2.129266 4.483625 3.906538 4.937325 37 H 4.931063 3.482312 1.080016 2.211309 2.944224 38 H 6.291853 4.839875 2.725615 2.734131 2.161298 39 H 8.227170 6.869159 5.071900 4.655412 3.406644 40 H 6.949097 6.155187 5.896396 4.634514 3.406246 41 H 4.466435 3.729717 4.035393 2.673208 2.145416 42 H 2.752653 4.145293 6.481076 6.199355 7.341286 43 H 3.076891 4.101363 6.080546 6.111888 7.380162 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926647 13.249840 13.639913 12.770326 11.392992 33 H 11.046698 12.169648 12.156908 11.016199 9.767003 34 H 6.987748 8.268414 8.716428 7.998927 6.666727 35 H 8.113824 8.972481 8.842500 7.824584 6.827716 36 H 6.255973 7.319331 7.302881 6.216857 4.927136 37 H 2.915002 4.248628 5.283830 5.309260 4.310816 38 H 1.084743 2.134020 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599502 9.712793 9.737403 8.652843 7.386900 43 H 8.469141 9.681031 9.932945 9.029717 7.719413 31 32 33 34 35 31 C 0.000000 32 H 15.055170 0.000000 33 H 13.448013 4.165316 0.000000 34 H 10.114878 5.563436 6.090503 0.000000 35 H 9.972498 8.010249 6.995529 4.185516 0.000000 36 H 8.621945 6.890956 4.865846 3.979691 5.081202 37 H 6.626602 9.742624 9.760781 4.969238 7.443508 38 H 4.587934 11.772316 11.255413 6.879450 8.490076 39 H 2.672046 14.060923 13.147994 9.054573 9.897479 40 H 2.673184 13.251739 11.202786 8.614205 7.985253 41 H 4.603185 10.767608 8.885504 6.259298 6.130375 42 H 11.044842 5.193442 2.568809 4.792210 6.214300 43 H 11.292346 4.797408 3.536034 4.764027 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605459 2.255822 0.000000 39 H 8.318926 4.703377 2.462612 0.000000 40 H 6.540184 6.331046 4.957273 4.297940 0.000000 41 H 4.123359 4.781262 4.293427 4.957438 2.486198 42 H 2.492686 7.489866 8.827398 10.679846 8.921182 43 H 3.226472 6.963456 8.497899 10.548379 9.471125 41 42 43 41 H 0.000000 42 H 6.571008 0.000000 43 H 7.095781 1.782416 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): 0.3255867 0.0636694 0.0617263 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 2864.6316779946 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000038 0.000027 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1780. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2773 1325. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1780. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2519 1761. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001651 -0.000000497 -0.000000005 2 9 -0.000000748 -0.000002236 0.000000371 3 9 -0.000001898 0.000001291 -0.000000103 4 8 0.000001167 0.000000724 -0.000000184 5 1 0.000001202 0.000000905 -0.000000221 6 7 -0.000000600 0.000002469 -0.000000373 7 7 0.000000597 0.000001860 -0.000000267 8 7 -0.000000130 0.000002089 -0.000000459 9 7 0.000000146 -0.000000117 0.000000127 10 7 -0.000000290 -0.000002070 0.000000413 11 6 0.000000294 0.000001945 -0.000000397 12 6 -0.000000678 0.000002513 -0.000000264 13 6 0.000000020 0.000002075 -0.000000300 14 6 0.000000198 0.000001034 -0.000000217 15 6 -0.000000494 0.000000365 0.000000024 16 6 -0.000000095 -0.000000780 0.000000191 17 6 -0.000000878 -0.000001448 0.000000282 18 6 -0.000001757 -0.000000863 0.000000249 19 6 -0.000002050 -0.000000709 0.000000257 20 6 -0.000001629 0.000000676 -0.000000116 21 6 -0.000000084 0.000000745 -0.000000208 22 6 0.000000536 0.000000023 -0.000000053 23 6 0.000001672 -0.000000902 0.000000134 24 6 0.000000884 -0.000000728 0.000000023 25 6 0.000000637 -0.000001019 0.000000123 26 6 0.000001312 -0.000001467 0.000000212 27 6 0.000001101 -0.000001650 0.000000239 28 6 0.000000128 -0.000001481 0.000000411 29 6 -0.000000576 -0.000001191 0.000000331 30 6 -0.000000277 -0.000000805 0.000000177 31 6 0.000000038 -0.000002035 -0.000000056 32 1 0.000000653 0.000001768 -0.000000335 33 1 -0.000001399 0.000002844 -0.000000416 34 1 0.000000504 -0.000000879 0.000000107 35 1 -0.000002369 -0.000001763 0.000000456 36 1 -0.000000611 0.000001031 -0.000000130 37 1 0.000002294 -0.000001348 0.000000065 38 1 0.000002010 -0.000001599 0.000000152 39 1 0.000001618 -0.000002114 0.000000223 40 1 -0.000001222 -0.000000987 0.000000203 41 1 -0.000000801 -0.000000462 0.000000137 42 1 -0.000000671 0.000002282 -0.000000359 43 1 0.000000596 0.000002513 -0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002844 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 0.000000052 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 65 DE= -8.19D-11 DEPred=-6.93D-12 R= 1.18D+01 Trust test= 1.18D+01 RLast= 8.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00209 0.00234 0.00451 0.01060 0.01121 Eigenvalues --- 0.01345 0.01532 0.01560 0.01749 0.01793 Eigenvalues --- 0.01799 0.01895 0.01905 0.02042 0.02083 Eigenvalues --- 0.02099 0.02146 0.02152 0.02183 0.02189 Eigenvalues --- 0.02205 0.02218 0.02234 0.02358 0.02400 Eigenvalues --- 0.02507 0.02514 0.02559 0.02587 0.02645 Eigenvalues --- 0.03127 0.03301 0.04650 0.05313 0.05712 Eigenvalues --- 0.05883 0.06102 0.06497 0.07104 0.07625 Eigenvalues --- 0.08276 0.09029 0.09182 0.10933 0.12741 Eigenvalues --- 0.13077 0.13999 0.15749 0.15892 0.15955 Eigenvalues --- 0.15995 0.16003 0.16008 0.16044 0.16115 Eigenvalues --- 0.16543 0.17151 0.17839 0.20402 0.20989 Eigenvalues --- 0.21987 0.22224 0.22710 0.22908 0.23506 Eigenvalues --- 0.23801 0.24014 0.24340 0.24597 0.24902 Eigenvalues --- 0.25012 0.25281 0.25965 0.26201 0.27981 Eigenvalues --- 0.29307 0.29839 0.30853 0.31427 0.32899 Eigenvalues --- 0.33231 0.33477 0.34355 0.34427 0.34852 Eigenvalues --- 0.35008 0.35129 0.35239 0.35297 0.35397 Eigenvalues --- 0.35428 0.35471 0.35582 0.35694 0.35902 Eigenvalues --- 0.35957 0.36246 0.37106 0.40151 0.42133 Eigenvalues --- 0.42486 0.43537 0.45775 0.46038 0.46235 Eigenvalues --- 0.46728 0.47747 0.48496 0.48856 0.49358 Eigenvalues --- 0.50552 0.50977 0.51976 0.52376 0.53820 Eigenvalues --- 0.54833 0.55925 0.56864 0.58758 0.61745 Eigenvalues --- 0.64878 0.67059 1.29773 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-3.01336169D-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= 2.09056776D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 -0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 -0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 -0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 -0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 -0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 -0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 -0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 -0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 -0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 -0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 -0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 -0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 -0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 -0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10532 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0.00000 0.00000 -0.19238 D60 -2.54930 0.00000 0.00000 0.00000 0.00000 -2.54930 D61 2.32753 0.00000 0.00000 0.00000 0.00000 2.32753 D62 -0.02939 0.00000 0.00000 0.00000 0.00000 -0.02939 D63 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D64 -0.20508 0.00000 0.00000 0.00000 0.00000 -0.20508 D65 -0.01840 -0.00000 0.00000 -0.00000 -0.00000 -0.01840 D66 2.92186 0.00000 0.00000 0.00000 0.00000 2.92186 D67 -2.82269 -0.00000 0.00000 0.00000 0.00000 -2.82269 D68 0.53623 0.00000 0.00000 0.00000 0.00000 0.53623 D69 0.51590 -0.00000 0.00000 -0.00000 -0.00000 0.51590 D70 -2.40836 -0.00000 0.00000 0.00000 0.00000 -2.40836 D71 -0.28212 -0.00000 0.00000 -0.00000 -0.00000 -0.28212 D72 2.62557 -0.00000 0.00000 -0.00000 -0.00000 2.62557 D73 2.72193 -0.00000 0.00000 -0.00000 -0.00000 2.72193 D74 -0.25477 -0.00000 0.00000 -0.00000 -0.00000 -0.25477 D75 -0.14305 0.00000 0.00000 0.00001 0.00001 -0.14304 D76 2.98584 0.00000 0.00000 0.00001 0.00001 2.98585 D77 1.17345 -0.00000 0.00000 0.00001 0.00001 1.17346 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3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00336 -0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 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 0.000023 0.000004 NO Predicted change in Energy=-1.045992D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582915 5.331197 7.264152 2 9 0 -1.126008 7.964894 3.820245 3 9 0 3.877076 9.621371 3.832042 4 8 0 3.100079 5.639932 4.899426 5 1 0 3.275088 5.388971 3.970583 6 7 0 5.296552 7.400565 0.961286 7 7 0 4.416017 5.999754 2.488752 8 7 0 4.967716 7.072067 3.097025 9 7 0 2.037256 7.549117 8.475044 10 7 0 -0.334708 9.377324 15.478910 11 6 0 4.635383 6.244805 1.209156 12 6 0 5.483605 7.895719 2.170849 13 6 0 4.926135 7.189529 4.545744 14 6 0 3.519089 6.945288 5.055738 15 6 0 2.407027 8.020739 4.910695 16 6 0 1.047494 7.532774 4.565280 17 6 0 0.103305 8.392292 4.139274 18 6 0 0.339739 9.824169 4.264411 19 6 0 1.628842 10.191332 4.201989 20 6 0 2.656112 9.361242 4.347044 21 6 0 3.043506 7.598260 6.287086 22 6 0 2.260663 6.935968 7.350813 23 6 0 0.956814 5.544702 8.846197 24 6 0 1.298785 6.773330 9.341068 25 6 0 0.947371 7.316159 10.666789 26 6 0 0.338554 6.517227 11.643138 27 6 0 0.005113 7.043012 12.881060 28 6 0 0.283817 8.385924 13.160682 29 6 0 0.897060 9.192511 12.196477 30 6 0 1.225122 8.656911 10.960011 31 6 0 -0.058807 8.935578 14.445023 32 1 0 4.306281 5.565856 0.436138 33 1 0 5.967374 8.828064 2.423252 34 1 0 0.817146 6.480061 4.671926 35 1 0 -0.478110 10.459444 4.598620 36 1 0 3.666283 8.391700 6.688355 37 1 0 0.375648 4.764101 9.314536 38 1 0 0.129693 5.471909 11.442258 39 1 0 -0.465097 6.421883 13.635025 40 1 0 1.111196 10.231500 12.420774 41 1 0 1.700136 9.271247 10.204416 42 1 0 5.297147 8.175413 4.815661 43 1 0 5.570587 6.422163 4.984044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112251 0.000000 3 F 5.953834 5.270190 0.000000 4 O 2.826487 4.942660 4.194626 0.000000 5 H 3.703293 5.101728 4.277241 0.977936 0.000000 6 N 7.602599 7.052758 3.897196 4.840792 4.145925 7 N 5.592662 6.028987 3.900128 2.769930 1.967383 8 N 5.643797 6.201101 2.868570 2.964410 2.541831 9 N 2.567461 5.643249 5.407092 4.190421 5.146710 10 N 9.355783 11.770538 12.387421 11.734195 12.703510 11 C 6.842164 6.555160 4.342322 4.042415 3.195048 12 C 6.908971 6.812656 2.884159 4.267892 3.794783 13 C 4.692574 6.144588 2.742945 2.420913 2.509735 14 C 3.351291 4.913549 2.964288 1.379840 1.912908 15 C 3.667636 3.697909 2.426223 2.479655 2.926353 16 C 3.523851 2.337929 3.592549 2.812047 3.148290 17 C 4.617836 1.340022 3.980750 4.139320 4.371339 18 C 5.543530 2.408859 3.569429 5.052777 5.326686 19 C 5.744551 3.562577 2.348675 4.833860 5.081963 20 C 5.089453 4.065924 1.350424 3.788189 4.037795 21 C 2.868373 4.858453 3.288624 2.400802 3.209482 22 C 1.744174 4.999314 4.712316 2.897176 3.853338 23 C 1.714776 5.954466 7.091467 4.492177 5.400950 24 C 2.544417 6.146457 6.716270 4.925184 5.887642 25 C 3.990230 7.182960 7.785303 6.380154 7.346530 26 C 4.704320 8.089397 9.119762 7.339845 8.292424 27 C 6.080249 9.177563 10.174712 8.674903 9.634583 28 C 6.766689 9.455614 10.072803 9.149872 10.118663 29 C 6.301427 8.704086 8.889780 8.409582 9.369486 30 C 4.984754 7.548706 7.666224 7.024836 7.983351 31 C 8.200715 10.722269 11.340055 10.581034 11.550202 32 H 7.354833 6.835007 5.306937 4.623997 3.686048 33 H 7.408499 7.280983 2.642607 4.951465 4.633573 34 H 2.936993 2.589582 4.465019 2.443226 2.779180 35 H 6.136107 2.692289 4.500850 6.010126 6.339608 36 H 3.746818 5.601274 3.116897 3.330628 4.068870 37 H 2.446051 6.533550 8.118547 5.261444 6.111877 38 H 4.425859 8.117071 9.443321 7.187495 8.107177 39 H 6.780264 9.957288 11.188818 9.467451 10.414285 40 H 7.129253 9.171242 9.043708 9.033761 9.976885 41 H 4.917610 7.102907 6.743056 6.579454 7.510873 42 H 5.280169 6.503237 2.252754 3.356008 3.545016 43 H 4.721294 6.969851 3.798686 2.592769 2.713651 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191560 6.625309 6.143147 0.000000 10 N 15.696499 14.238032 13.665320 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825895 15.431797 12 C 1.320307 2.198975 1.342515 7.193075 14.599740 13 C 3.609721 2.430432 1.454067 4.890227 12.328707 14 C 4.486780 2.878876 2.439497 3.775195 11.375811 15 C 4.932728 3.739816 3.278186 3.614380 11.002027 16 C 5.573218 4.243709 4.211432 4.033132 11.154378 17 C 6.168707 5.200764 5.147015 4.821826 11.390763 18 C 6.430746 5.864738 5.509539 5.078076 11.243644 19 C 5.634061 5.317222 4.700940 5.040546 11.475499 20 C 4.720120 4.224939 3.485165 4.550513 11.526652 21 C 5.786142 4.343540 3.762439 2.408759 9.953242 22 C 7.089326 5.400156 5.043944 1.299906 8.874803 23 C 9.189635 7.251914 7.174479 2.307116 7.768519 24 C 9.305714 7.567680 7.248335 1.377382 6.864560 25 C 10.635756 8.980240 8.574618 2.458834 5.389678 26 C 11.809488 10.034753 9.735144 3.739947 4.831830 27 C 13.046387 11.337748 10.970670 4.878394 3.509033 28 C 13.225873 11.690123 11.177760 5.072475 2.596079 29 C 12.198202 10.808176 10.191494 4.224909 3.510808 30 C 10.868738 9.434221 8.851287 2.839337 4.834512 31 C 14.589288 13.099448 12.550525 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585209 16.197255 33 H 2.150605 3.226506 2.129979 7.328419 14.507519 34 H 5.889079 4.236604 4.478617 4.134641 11.247746 35 H 7.478881 6.949306 6.586815 5.461112 10.934910 36 H 6.036510 4.890825 4.041387 2.560456 9.708410 37 H 10.047041 8.027623 8.066674 3.349925 7.732137 38 H 11.843435 9.940647 9.778031 4.093648 5.635822 39 H 13.956292 12.175503 11.873821 5.844470 3.485906 40 H 12.524028 11.290464 10.572939 4.860201 3.488904 41 H 10.093023 8.809662 8.125790 2.463759 5.654390 42 H 3.931488 3.305206 2.068721 4.940670 12.118880 43 H 4.149091 2.781716 2.084867 5.093283 12.399503 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066077 3.617350 1.516418 0.000000 15 C 4.671285 4.121616 2.677686 1.553806 0.000000 16 C 5.078916 5.054118 3.893848 2.587368 1.485177 17 C 5.808358 5.750557 4.987138 3.821165 2.457697 18 C 6.371733 5.878884 5.296744 4.361469 2.818461 19 C 5.794085 4.924893 4.472262 3.852106 2.412325 20 C 4.845207 3.857239 3.147828 2.661542 1.475363 21 C 5.491018 4.794368 2.596848 1.472674 1.574181 22 C 6.620948 6.175800 3.877815 2.617460 2.674383 23 C 8.505669 8.401154 6.079051 4.784817 4.870529 24 C 8.805692 8.377620 6.027107 4.829428 4.734177 25 C 10.207647 9.648539 7.301630 6.183460 5.979937 26 C 11.287380 10.867201 8.477670 7.327543 7.201731 27 C 12.582126 12.060249 9.680672 8.578651 8.381639 28 C 12.898043 12.167766 9.858988 8.844916 8.526645 29 C 11.974358 11.100959 8.875759 7.931911 7.532309 30 C 10.607889 9.796094 7.549406 6.561432 6.196438 31 C 14.299086 13.507590 11.220253 10.243109 9.890434 32 H 1.080202 3.134259 4.461995 4.884998 5.445666 33 H 3.149835 1.080281 2.876447 4.058192 4.417603 34 H 5.159947 5.480448 4.171696 2.768437 2.226750 35 H 7.443081 6.928839 6.316724 5.341896 3.790606 36 H 5.964054 4.894539 2.761019 2.186141 2.209845 37 H 9.275506 9.323654 7.023603 5.725047 5.841747 38 H 11.207810 10.977170 8.574263 7.378787 7.371845 39 H 13.433111 12.999484 10.595739 9.473746 9.323056 40 H 12.410238 11.385728 9.264094 8.416704 7.935234 41 H 9.934271 8.985817 6.838215 5.935281 5.485157 42 H 4.143918 2.666088 1.087416 2.175393 2.895816 43 H 3.893051 3.176948 1.093744 2.118358 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745520 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328674 0.000000 21 C 2.636848 3.726709 4.044284 3.615650 2.649894 22 C 3.096313 4.133891 4.643008 4.572930 3.880846 23 C 4.720901 5.567079 6.299792 6.603897 6.139704 24 C 4.842319 5.577533 5.999986 6.180762 5.786182 25 C 6.106174 6.669255 6.902881 7.108070 6.858669 26 C 7.185403 7.738164 8.085882 8.398488 8.166547 27 C 8.395155 8.845848 9.060544 9.374150 9.232087 28 C 8.671332 9.023216 9.011954 9.237249 9.179284 29 C 7.811051 8.135657 7.976670 8.089808 8.045890 30 C 6.495215 6.917438 6.854010 6.941780 6.802584 31 C 10.039974 10.321333 10.227086 10.456808 10.465236 32 H 5.615895 6.274310 6.965799 6.537993 5.694137 33 H 5.520079 6.125514 6.004362 4.883161 3.866485 34 H 1.082884 2.109482 3.402505 3.827953 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380939 4.358138 3.684000 2.728039 37 H 5.538263 6.326237 7.149079 7.560653 7.142142 38 H 7.237565 7.865298 8.396891 8.771654 8.476543 39 H 9.261873 9.714673 10.001586 10.371861 10.229779 40 H 8.306381 8.542937 8.202885 8.235168 8.266150 41 H 5.937010 6.333117 6.118828 6.072954 5.935554 42 H 4.305256 5.242187 5.253395 4.230483 2.932722 43 H 4.676237 5.872496 6.281184 5.509591 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096942 4.721642 3.025050 2.507421 1.400788 27 C 7.281527 5.973491 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209630 4.268498 2.793600 29 C 6.486122 5.516508 4.953227 3.763932 2.421399 30 C 5.124792 4.130412 3.771743 2.484810 1.400264 31 C 8.829763 7.726979 6.623925 5.706902 4.232016 32 H 6.321302 7.339925 9.052540 9.476329 10.909265 33 H 4.999062 6.449852 8.782960 8.594989 9.769452 34 H 2.969139 3.077016 4.280064 4.703070 6.054288 35 H 4.841392 5.243122 6.652489 6.263834 6.981040 36 H 1.085548 2.129266 4.483626 3.906540 4.937328 37 H 4.931063 3.482312 1.080016 2.211309 2.944225 38 H 6.291859 4.839879 2.725612 2.734131 2.161298 39 H 8.227173 6.869161 5.071898 4.655412 3.406644 40 H 6.949094 6.155185 5.896398 4.634514 3.406246 41 H 4.466431 3.729714 4.035396 2.673208 2.145416 42 H 2.752652 4.145293 6.481076 6.199358 7.341292 43 H 3.076891 4.101364 6.080547 6.111895 7.380172 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414728 2.789896 2.408826 1.386845 0.000000 31 C 3.722482 2.455987 1.438417 2.456758 3.724438 32 H 11.926644 13.249835 13.639906 12.770317 11.392984 33 H 11.046714 12.169664 12.156920 11.016208 9.767011 34 H 6.987720 8.268385 8.716406 7.998915 6.666718 35 H 8.113770 8.972421 8.842451 7.824554 6.827696 36 H 6.255982 7.319339 7.302885 6.216856 4.927134 37 H 2.914999 4.248627 5.283832 5.309263 4.310820 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149288 1.083499 42 H 8.599516 9.712807 9.737411 8.652843 7.386898 43 H 8.469164 9.681054 9.932960 9.029721 7.719413 31 32 33 34 35 31 C 0.000000 32 H 15.055162 0.000000 33 H 13.448026 4.165316 0.000000 34 H 10.114855 5.563428 6.090525 0.000000 35 H 9.972445 8.010235 6.995562 4.185517 0.000000 36 H 8.621949 6.890952 4.865854 3.979690 5.081197 37 H 6.626604 9.742620 9.760788 4.969232 7.443501 38 H 4.587933 11.772315 11.255433 6.879416 8.490013 39 H 2.672046 14.060920 13.148013 9.054539 9.897409 40 H 2.673183 13.251729 11.202791 8.614198 7.985234 41 H 4.603184 10.767598 8.885507 6.259300 6.130377 42 H 11.044850 5.193441 2.568809 4.792211 6.214298 43 H 11.292363 4.797414 3.536023 4.764028 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605471 2.255813 0.000000 39 H 8.318937 4.703374 2.462611 0.000000 40 H 6.540180 6.331051 4.957273 4.297940 0.000000 41 H 4.123351 4.781268 4.293427 4.957437 2.486198 42 H 2.492685 7.489865 8.827418 10.679865 8.921178 43 H 3.226472 6.963455 8.497931 10.548410 9.471123 41 42 43 41 H 0.000000 42 H 6.570998 0.000000 43 H 7.095770 1.782416 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): 0.3255876 0.0636694 0.0617264 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 2864.6323719793 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000045 -0.000031 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3002. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1189 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2236 2145. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 4 cycles NFock= 4 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 0.000001675 -0.000000347 0.000000005 2 9 -0.000000562 -0.000002184 0.000000418 3 9 -0.000001760 0.000001343 -0.000000125 4 8 0.000001119 0.000000750 -0.000000140 5 1 0.000001225 0.000000913 -0.000000260 6 7 -0.000000657 0.000002389 -0.000000365 7 7 0.000000683 0.000001747 -0.000000409 8 7 -0.000000076 0.000002144 -0.000000257 9 7 0.000000266 -0.000000200 -0.000000082 10 7 -0.000000236 -0.000002121 0.000000350 11 6 0.000000287 0.000001966 -0.000000401 12 6 -0.000000769 0.000002560 -0.000000397 13 6 -0.000000012 0.000002048 -0.000000367 14 6 0.000000292 0.000001019 -0.000000218 15 6 -0.000000654 0.000000152 0.000000014 16 6 -0.000000381 -0.000000624 0.000000069 17 6 -0.000000756 -0.000001346 0.000000284 18 6 -0.000002077 -0.000001373 0.000000346 19 6 -0.000002299 -0.000000038 0.000000128 20 6 -0.000001332 0.000000328 0.000000064 21 6 -0.000000102 0.000000595 0.000000001 22 6 0.000000441 0.000000061 -0.000000078 23 6 0.000001619 -0.000000938 0.000000013 24 6 0.000000884 -0.000000678 0.000000124 25 6 0.000000639 -0.000000999 0.000000124 26 6 0.000001317 -0.000001488 0.000000188 27 6 0.000001110 -0.000001863 0.000000224 28 6 0.000000196 -0.000001602 0.000000176 29 6 -0.000000508 -0.000001049 0.000000104 30 6 -0.000000309 -0.000000807 0.000000154 31 6 -0.000000146 -0.000001776 0.000000501 32 1 0.000000700 0.000001775 -0.000000312 33 1 -0.000001397 0.000002899 -0.000000384 34 1 0.000000537 -0.000000817 0.000000115 35 1 -0.000002249 -0.000001793 0.000000380 36 1 -0.000000559 0.000001100 -0.000000142 37 1 0.000002269 -0.000001389 0.000000123 38 1 0.000002072 -0.000001645 0.000000174 39 1 0.000001649 -0.000002142 0.000000296 40 1 -0.000001253 -0.000000940 0.000000224 41 1 -0.000000835 -0.000000439 0.000000100 42 1 -0.000000660 0.000002331 -0.000000338 43 1 0.000000610 0.000002477 -0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002899 RMS 0.000001103 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 0.000000058 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 66 DE= 8.23D-11 DEPred=-1.05D-11 R=-7.87D+00 Trust test=-7.87D+00 RLast= 8.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00144 0.00238 0.00447 0.01069 0.01141 Eigenvalues --- 0.01353 0.01540 0.01570 0.01757 0.01796 Eigenvalues --- 0.01802 0.01897 0.01907 0.02045 0.02084 Eigenvalues --- 0.02099 0.02146 0.02152 0.02182 0.02189 Eigenvalues --- 0.02205 0.02218 0.02238 0.02360 0.02405 Eigenvalues --- 0.02507 0.02517 0.02558 0.02587 0.02646 Eigenvalues --- 0.03121 0.03359 0.04636 0.05332 0.05713 Eigenvalues --- 0.05871 0.06168 0.06515 0.07124 0.07633 Eigenvalues --- 0.08276 0.09045 0.09204 0.11045 0.12717 Eigenvalues --- 0.13104 0.14375 0.15746 0.15895 0.15961 Eigenvalues --- 0.15996 0.16004 0.16008 0.16043 0.16109 Eigenvalues --- 0.16567 0.17252 0.17843 0.20410 0.21008 Eigenvalues --- 0.21991 0.22270 0.22708 0.22924 0.23506 Eigenvalues --- 0.23807 0.24025 0.24322 0.24598 0.24916 Eigenvalues --- 0.25012 0.25285 0.25974 0.26250 0.28091 Eigenvalues --- 0.29334 0.29925 0.30921 0.31478 0.32973 Eigenvalues --- 0.33279 0.33558 0.34359 0.34433 0.34848 Eigenvalues --- 0.35007 0.35134 0.35243 0.35295 0.35398 Eigenvalues --- 0.35429 0.35474 0.35581 0.35694 0.35899 Eigenvalues --- 0.35956 0.36260 0.37219 0.40192 0.42101 Eigenvalues --- 0.42485 0.43563 0.45775 0.46017 0.46201 Eigenvalues --- 0.46704 0.47765 0.48487 0.48876 0.49382 Eigenvalues --- 0.50495 0.50970 0.51961 0.52384 0.53872 Eigenvalues --- 0.54874 0.55910 0.56895 0.58732 0.61772 Eigenvalues --- 0.64921 0.67242 1.29822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-7.55026570D-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: 0.32457 0.67543 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 -0.00000 0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 -0.00000 0.00000 0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 -0.00000 0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 -0.00000 0.00000 0.00000 2.49502 R9 2.55234 0.00000 0.00000 -0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 -0.00000 0.00000 2.53699 R12 2.74779 0.00000 -0.00000 0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 0.00000 -0.00000 0.00000 -0.00000 2.60288 R15 2.18766 -0.00000 -0.00000 0.00000 -0.00000 2.18766 R16 2.04129 -0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R18 2.86562 0.00000 0.00000 -0.00000 0.00000 2.86562 R19 2.05492 0.00000 -0.00000 0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 -0.00000 0.00000 2.93627 R22 2.78295 0.00000 -0.00000 0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 -0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 0.00000 -0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 -0.00000 -0.00000 0.00000 0.00000 2.54359 R27 2.04635 -0.00000 -0.00000 0.00000 -0.00000 2.04635 R28 2.75267 -0.00000 -0.00000 0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 -0.00000 0.00000 2.53568 R30 2.05637 -0.00000 -0.00000 0.00000 0.00000 2.05637 R31 2.51083 0.00000 0.00000 -0.00000 0.00000 2.51083 R32 2.79206 -0.00000 -0.00000 0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 -0.00000 0.00000 2.05139 R34 2.58511 0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 0.00000 -0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 0.00000 -0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 0.00000 -0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 0.00000 0.00000 -0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 -0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 -0.00000 0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 0.00000 0.00000 -0.00000 0.00000 2.04899 R47 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 -0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 -0.00000 0.00000 0.00000 1.91066 A6 2.09573 0.00000 -0.00000 0.00000 -0.00000 2.09573 A7 2.27677 0.00000 0.00000 -0.00000 0.00000 2.27677 A8 1.95007 0.00000 -0.00000 0.00000 -0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 -0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 -0.00000 0.00000 2.21575 A14 2.14170 -0.00000 -0.00000 0.00000 0.00000 2.14170 A15 1.92687 0.00000 -0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 0.00000 0.00000 -0.00000 0.00000 1.88682 A17 1.90258 -0.00000 -0.00000 0.00000 -0.00000 1.90258 A18 1.95965 -0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 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0.00000 0.00000 0.00748 D92 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12393 D93 3.13492 0.00000 0.00000 -0.00000 -0.00000 3.13492 D94 -0.00544 0.00000 -0.00000 -0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 -0.00000 -0.00000 -0.00000 -0.00599 D96 3.13684 0.00000 -0.00000 0.00000 -0.00000 3.13684 D97 -0.00384 0.00000 -0.00000 0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 -0.00000 0.00000 -3.14051 D99 3.12770 -0.00000 -0.00000 0.00000 -0.00000 3.12770 D100 -0.00897 -0.00000 -0.00000 0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14007 -0.00000 0.00000 -0.00000 0.00000 -3.14007 D103 3.13534 -0.00000 -0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 -0.00000 -0.00000 -0.00000 -0.00336 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14003 -0.00000 0.00000 -0.00000 0.00000 -3.14003 D107 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 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=-2.383578D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582900 5.331202 7.264147 2 9 0 -1.126003 7.964907 3.820229 3 9 0 3.877086 9.621371 3.832052 4 8 0 3.100071 5.639933 4.899425 5 1 0 3.275085 5.388971 3.970583 6 7 0 5.296553 7.400561 0.961289 7 7 0 4.416022 5.999746 2.488756 8 7 0 4.967716 7.072062 3.097029 9 7 0 2.037252 7.549117 8.475044 10 7 0 -0.334698 9.377318 15.478916 11 6 0 4.635388 6.244798 1.209160 12 6 0 5.483603 7.895716 2.170853 13 6 0 4.926133 7.189523 4.545748 14 6 0 3.519086 6.945287 5.055738 15 6 0 2.407027 8.020741 4.910693 16 6 0 1.047494 7.532781 4.565273 17 6 0 0.103309 8.392302 4.139263 18 6 0 0.339747 9.824177 4.264401 19 6 0 1.628851 10.191339 4.201985 20 6 0 2.656118 9.361244 4.347045 21 6 0 3.043502 7.598261 6.287085 22 6 0 2.260655 6.935970 7.350812 23 6 0 0.956802 5.544707 8.846194 24 6 0 1.298779 6.773331 9.341067 25 6 0 0.947369 7.316159 10.666790 26 6 0 0.338579 6.517218 11.643149 27 6 0 0.005141 7.043002 12.881073 28 6 0 0.283821 8.385920 13.160686 29 6 0 0.897038 9.192516 12.196471 30 6 0 1.225098 8.656917 10.960004 31 6 0 -0.058800 8.935572 14.445029 32 1 0 4.306289 5.565848 0.436141 33 1 0 5.967367 8.828063 2.423256 34 1 0 0.817143 6.480069 4.671918 35 1 0 -0.478103 10.459455 4.598605 36 1 0 3.666280 8.391699 6.688356 37 1 0 0.375631 4.764108 9.314531 38 1 0 0.129738 5.471895 11.442276 39 1 0 -0.465048 6.421866 13.635045 40 1 0 1.111157 10.231509 12.420762 41 1 0 1.700092 9.271259 10.204402 42 1 0 5.297149 8.175406 4.815666 43 1 0 5.570581 6.422154 4.984048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112253 0.000000 3 F 5.953832 5.270191 0.000000 4 O 2.826488 4.942658 4.194626 0.000000 5 H 3.703294 5.101728 4.277243 0.977936 0.000000 6 N 7.602597 7.052747 3.897199 4.840790 4.145923 7 N 5.592664 6.028990 3.900136 2.769931 1.967384 8 N 5.643797 6.201097 2.868573 2.964409 2.541829 9 N 2.567460 5.643258 5.407088 4.190420 5.146710 10 N 9.355782 11.770559 12.387418 11.734195 12.703510 11 C 6.842165 6.555157 4.342330 4.042415 3.195047 12 C 6.908970 6.812644 2.884157 4.267890 3.794780 13 C 4.692575 6.144587 2.742945 2.420913 2.509734 14 C 3.351292 4.913548 2.964287 1.379840 1.912909 15 C 3.667636 3.697909 2.426223 2.479654 2.926354 16 C 3.523852 2.337929 3.592550 2.812046 3.148292 17 C 4.617837 1.340022 3.980751 4.139319 4.371339 18 C 5.543531 2.408859 3.569429 5.052776 5.326687 19 C 5.744552 3.562578 2.348675 4.833860 5.081965 20 C 5.089452 4.065924 1.350424 3.788189 4.037797 21 C 2.868373 4.858455 3.288621 2.400802 3.209482 22 C 1.744174 4.999318 4.712313 2.897176 3.853338 23 C 1.714776 5.954475 7.091465 4.492178 5.400951 24 C 2.544417 6.146469 6.716267 4.925183 5.887643 25 C 3.990230 7.182976 7.785300 6.380154 7.346530 26 C 4.704320 8.089430 9.119761 7.339842 8.292423 27 C 6.080249 9.177597 10.174710 8.674900 9.634582 28 C 6.766689 9.455633 10.072800 9.149871 10.118664 29 C 6.301426 8.704089 8.889776 8.409583 9.369487 30 C 4.984753 7.548705 7.666219 7.024837 7.983353 31 C 8.200715 10.722289 11.340053 10.581033 11.550203 32 H 7.354834 6.835008 5.306948 4.623998 3.686048 33 H 7.408496 7.280967 2.642597 4.951462 4.633569 34 H 2.936994 2.589582 4.465020 2.443225 2.779181 35 H 6.136108 2.692288 4.500850 6.010126 6.339609 36 H 3.746818 5.601275 3.116891 3.330628 4.068870 37 H 2.446052 6.533557 8.118545 5.261445 6.111879 38 H 4.425859 8.117117 9.443319 7.187490 8.107174 39 H 6.780264 9.957331 11.188817 9.467447 10.414283 40 H 7.129252 9.171235 9.043704 9.033763 9.976888 41 H 4.917609 7.102889 6.743050 6.579457 7.510876 42 H 5.280170 6.503237 2.252752 3.356008 3.545015 43 H 4.721295 6.969849 3.798685 2.592769 2.713648 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191558 6.625311 6.143146 0.000000 10 N 15.696498 14.238034 13.665319 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825895 15.431798 12 C 1.320307 2.198975 1.342515 7.193072 14.599737 13 C 3.609721 2.430432 1.454067 4.890226 12.328705 14 C 4.486778 2.878879 2.439497 3.775194 11.375810 15 C 4.932725 3.739821 3.278186 3.614382 11.002031 16 C 5.573211 4.243713 4.211431 4.033137 11.154388 17 C 6.168699 5.200768 5.147013 4.821835 11.390779 18 C 6.430738 5.864743 5.509537 5.078084 11.243661 19 C 5.634056 5.317229 4.700940 5.040552 11.475510 20 C 4.720118 4.224946 3.485166 4.550514 11.526656 21 C 5.786141 4.343543 3.762439 2.408758 9.953242 22 C 7.089324 5.400158 5.043943 1.299906 8.874803 23 C 9.189633 7.251916 7.174479 2.307116 7.768519 24 C 9.305713 7.567682 7.248334 1.377382 6.864560 25 C 10.635754 8.980242 8.574617 2.458834 5.389678 26 C 11.809484 10.034751 9.735139 3.739946 4.831830 27 C 13.046383 11.337747 10.970666 4.878393 3.509033 28 C 13.225872 11.690124 11.177759 5.072475 2.596079 29 C 12.198202 10.808181 10.191496 4.224910 3.510808 30 C 10.868738 9.434225 8.851290 2.839338 4.834512 31 C 14.589287 13.099449 12.550523 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585211 16.197258 33 H 2.150605 3.226506 2.129980 7.328414 14.507514 34 H 5.889073 4.236607 4.478615 4.134646 11.247755 35 H 7.478873 6.949311 6.586813 5.461122 10.934933 36 H 6.036509 4.890828 4.041387 2.560455 9.708410 37 H 10.047039 8.027626 8.066674 3.349925 7.732135 38 H 11.843428 9.940643 9.778022 4.093645 5.635823 39 H 13.956288 12.175500 11.873814 5.844469 3.485906 40 H 12.524030 11.290470 10.572945 4.860203 3.488903 41 H 10.093025 8.809669 8.125797 2.463763 5.654390 42 H 3.931489 3.305207 2.068721 4.940669 12.118878 43 H 4.149091 2.781712 2.084866 5.093281 12.399499 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066077 3.617348 1.516418 0.000000 15 C 4.671287 4.121611 2.677687 1.553806 0.000000 16 C 5.078916 5.054111 3.893848 2.587367 1.485177 17 C 5.808357 5.750547 4.987137 3.821165 2.457697 18 C 6.371733 5.878874 5.296744 4.361469 2.818460 19 C 5.794088 4.924885 4.472263 3.852107 2.412326 20 C 4.845211 3.857234 3.147828 2.661542 1.475362 21 C 5.491019 4.794366 2.596849 1.472674 1.574181 22 C 6.620949 6.175797 3.877815 2.617460 2.674384 23 C 8.505670 8.401152 6.079050 4.784818 4.870531 24 C 8.805693 8.377617 6.027106 4.829428 4.734180 25 C 10.207648 9.648536 7.301628 6.183460 5.979941 26 C 11.287379 10.867194 8.477662 7.327540 7.201737 27 C 12.582125 12.060243 9.680665 8.578648 8.381645 28 C 12.898043 12.167763 9.858985 8.844916 8.526649 29 C 11.974361 11.100959 8.875762 7.931912 7.532309 30 C 10.607892 9.796095 7.549410 6.561434 6.196438 31 C 14.299088 13.507588 11.220250 10.243109 9.890439 32 H 1.080202 3.134259 4.461995 4.885000 5.445670 33 H 3.149835 1.080281 2.876448 4.058188 4.417594 34 H 5.159946 5.480441 4.171696 2.768437 2.226750 35 H 7.443081 6.928829 6.316725 5.341896 3.790606 36 H 5.964055 4.894537 2.761019 2.186141 2.209845 37 H 9.275507 9.323652 7.023604 5.725047 5.841748 38 H 11.207807 10.977161 8.574250 7.378782 7.371854 39 H 13.433110 12.999476 10.595729 9.473742 9.323065 40 H 12.410242 11.385730 9.264102 8.416707 7.935232 41 H 9.934274 8.985821 6.838226 5.935286 5.485153 42 H 4.143919 2.666088 1.087416 2.175393 2.895817 43 H 3.893049 3.176951 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745521 2.359607 1.341824 0.000000 20 C 2.445112 2.738404 2.363622 1.328675 0.000000 21 C 2.636849 3.726711 4.044285 3.615651 2.649893 22 C 3.096315 4.133895 4.643012 4.572932 3.880845 23 C 4.720905 5.567086 6.299798 6.603902 6.139705 24 C 4.842326 5.577543 5.999995 6.180768 5.786184 25 C 6.106182 6.669267 6.902894 7.108078 6.858672 26 C 7.185419 7.738190 8.085907 8.398505 8.166554 27 C 8.395171 8.845873 9.060570 9.374168 9.232094 28 C 8.671342 9.023231 9.011970 9.237260 9.179288 29 C 7.811052 8.135659 7.976673 8.089809 8.045889 30 C 6.495214 6.917437 6.854009 6.941779 6.802582 31 C 10.039984 10.321348 10.227103 10.456819 10.465241 32 H 5.615898 6.274312 6.965802 6.537998 5.694143 33 H 5.520068 6.125499 6.004346 4.883146 3.866473 34 H 1.082884 2.109482 3.402504 3.827954 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380940 4.358139 3.684001 2.728037 37 H 5.538267 6.326243 7.149084 7.560656 7.142143 38 H 7.237589 7.865333 8.396925 8.771676 8.476552 39 H 9.261894 9.714706 10.001619 10.371883 10.229788 40 H 8.306377 8.542931 8.202879 8.235164 8.266147 41 H 5.936999 6.333103 6.118812 6.072942 5.935547 42 H 4.305256 5.242188 5.253396 4.230485 2.932723 43 H 4.676236 5.872495 6.281184 5.509593 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096940 4.721641 3.025051 2.507421 1.400788 27 C 7.281526 5.973490 4.408037 3.778605 2.421870 28 C 7.448666 6.305939 5.209629 4.268497 2.793600 29 C 6.486123 5.516509 4.953225 3.763932 2.421399 30 C 5.124794 4.130413 3.771741 2.484810 1.400264 31 C 8.829763 7.726979 6.623924 5.706902 4.232016 32 H 6.321304 7.339927 9.052542 9.476331 10.909268 33 H 4.999058 6.449847 8.782957 8.594984 9.769447 34 H 2.969140 3.077019 4.280068 4.703077 6.054295 35 H 4.841394 5.243127 6.652497 6.263846 6.981056 36 H 1.085548 2.129266 4.483626 3.906539 4.937327 37 H 4.931063 3.482312 1.080016 2.211309 2.944224 38 H 6.291855 4.839876 2.725615 2.734131 2.161298 39 H 8.227171 6.869160 5.071899 4.655412 3.406643 40 H 6.949097 6.155187 5.896396 4.634514 3.406246 41 H 4.466435 3.729716 4.035394 2.673208 2.145416 42 H 2.752653 4.145293 6.481076 6.199357 7.341290 43 H 3.076892 4.101364 6.080546 6.111892 7.380169 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414728 2.789896 2.408826 1.386845 0.000000 31 C 3.722482 2.455987 1.438417 2.456758 3.724438 32 H 11.926645 13.249837 13.639909 12.770320 11.392987 33 H 11.046705 12.169655 12.156915 11.016206 9.767010 34 H 6.987736 8.268401 8.716414 7.998916 6.666717 35 H 8.113803 8.972455 8.842472 7.824559 6.827696 36 H 6.255976 7.319334 7.302884 6.216859 4.927138 37 H 2.915001 4.248628 5.283830 5.309260 4.310817 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149288 1.083499 42 H 8.599507 9.712799 9.737409 8.652848 7.386904 43 H 8.469150 9.681042 9.932956 9.029726 7.719420 31 32 33 34 35 31 C 0.000000 32 H 15.055165 0.000000 33 H 13.448021 4.165316 0.000000 34 H 10.114863 5.563430 6.090515 0.000000 35 H 9.972467 8.010237 6.995546 4.185516 0.000000 36 H 8.621948 6.890954 4.865850 3.979690 5.081199 37 H 6.626602 9.742622 9.760785 4.969236 7.443507 38 H 4.587934 11.772315 11.255421 6.879439 8.490056 39 H 2.672046 14.060921 13.148002 9.054559 9.897451 40 H 2.673183 13.251733 11.202793 8.614194 7.985227 41 H 4.603184 10.767602 8.885510 6.259290 6.130359 42 H 11.044848 5.193442 2.568809 4.792211 6.214300 43 H 11.292358 4.797411 3.536028 4.764027 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605462 2.255820 0.000000 39 H 8.318930 4.703376 2.462611 0.000000 40 H 6.540186 6.331047 4.957273 4.297940 0.000000 41 H 4.123360 4.781264 4.293427 4.957438 2.486198 42 H 2.492686 7.489865 8.827404 10.679853 8.921187 43 H 3.226474 6.963455 8.497910 10.548392 9.471133 41 42 43 41 H 0.000000 42 H 6.571011 0.000000 43 H 7.095785 1.782416 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): 0.3255873 0.0636694 0.0617263 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 2864.6321126073 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000027 0.000020 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1456. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1043 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1456. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2541 896. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001633 -0.000000536 -0.000000015 2 9 -0.000000598 -0.000002193 0.000000419 3 9 -0.000001774 0.000001326 -0.000000162 4 8 0.000001157 0.000000714 -0.000000167 5 1 0.000001200 0.000000905 -0.000000243 6 7 -0.000000609 0.000002471 -0.000000379 7 7 0.000000630 0.000001821 -0.000000274 8 7 -0.000000093 0.000002116 -0.000000378 9 7 0.000000143 -0.000000119 0.000000136 10 7 -0.000000261 -0.000002106 0.000000364 11 6 0.000000313 0.000001988 -0.000000418 12 6 -0.000000743 0.000002486 -0.000000346 13 6 0.000000007 0.000002052 -0.000000347 14 6 0.000000234 0.000000980 -0.000000198 15 6 -0.000000494 0.000000315 0.000000093 16 6 -0.000000206 -0.000000752 0.000000142 17 6 -0.000000972 -0.000001372 0.000000224 18 6 -0.000001817 -0.000000971 0.000000284 19 6 -0.000002200 -0.000000554 0.000000232 20 6 -0.000001622 0.000000626 -0.000000039 21 6 -0.000000036 0.000000690 -0.000000194 22 6 0.000000449 0.000000042 -0.000000002 23 6 0.000001645 -0.000000895 0.000000089 24 6 0.000000940 -0.000000676 -0.000000005 25 6 0.000000619 -0.000001027 0.000000119 26 6 0.000001326 -0.000001480 0.000000123 27 6 0.000001030 -0.000001998 0.000000138 28 6 0.000000188 -0.000001583 0.000000210 29 6 -0.000000405 -0.000000997 0.000000048 30 6 -0.000000263 -0.000000863 0.000000097 31 6 -0.000000146 -0.000001748 0.000000576 32 1 0.000000666 0.000001761 -0.000000321 33 1 -0.000001392 0.000002849 -0.000000402 34 1 0.000000510 -0.000000902 0.000000121 35 1 -0.000002312 -0.000001807 0.000000422 36 1 -0.000000582 0.000001054 -0.000000125 37 1 0.000002306 -0.000001338 0.000000067 38 1 0.000002026 -0.000001582 0.000000168 39 1 0.000001587 -0.000002122 0.000000304 40 1 -0.000001212 -0.000000924 0.000000261 41 1 -0.000000798 -0.000000467 0.000000152 42 1 -0.000000673 0.000002309 -0.000000342 43 1 0.000000601 0.000002508 -0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002849 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 0.000000299 RMS 0.000000043 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 67 DE= -4.09D-12 DEPred=-2.38D-11 R= 1.72D-01 Trust test= 1.72D-01 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00214 0.00232 0.00414 0.01046 0.01137 Eigenvalues --- 0.01338 0.01533 0.01570 0.01754 0.01793 Eigenvalues --- 0.01800 0.01895 0.01906 0.02043 0.02083 Eigenvalues --- 0.02099 0.02146 0.02152 0.02183 0.02189 Eigenvalues --- 0.02205 0.02218 0.02236 0.02360 0.02396 Eigenvalues --- 0.02510 0.02518 0.02559 0.02586 0.02646 Eigenvalues --- 0.03132 0.03365 0.04649 0.05330 0.05716 Eigenvalues --- 0.05873 0.06111 0.06505 0.07106 0.07621 Eigenvalues --- 0.08271 0.09038 0.09186 0.11003 0.12773 Eigenvalues --- 0.13030 0.14157 0.15756 0.15894 0.15959 Eigenvalues --- 0.15995 0.16004 0.16007 0.16042 0.16114 Eigenvalues --- 0.16572 0.17251 0.17843 0.20417 0.21006 Eigenvalues --- 0.21984 0.22243 0.22712 0.22921 0.23517 Eigenvalues --- 0.23811 0.24010 0.24335 0.24603 0.24904 Eigenvalues --- 0.25013 0.25273 0.25947 0.26183 0.28098 Eigenvalues --- 0.29411 0.29903 0.30825 0.31510 0.32993 Eigenvalues --- 0.33267 0.33574 0.34367 0.34429 0.34844 Eigenvalues --- 0.35006 0.35134 0.35239 0.35295 0.35398 Eigenvalues --- 0.35429 0.35475 0.35581 0.35697 0.35899 Eigenvalues --- 0.35954 0.36256 0.37224 0.40150 0.42110 Eigenvalues --- 0.42486 0.43568 0.45775 0.46019 0.46178 Eigenvalues --- 0.46710 0.47753 0.48499 0.48875 0.49349 Eigenvalues --- 0.50365 0.51000 0.51993 0.52393 0.53793 Eigenvalues --- 0.54817 0.55873 0.56897 0.58741 0.61711 Eigenvalues --- 0.64900 0.67260 1.29821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-2.00903245D-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= 2.13942369D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 -0.00000 0.00000 -0.00000 -0.00000 2.60288 R15 2.18766 -0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 -0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04093 -0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 -0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 -0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 -0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 -0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10532 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.740773D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582914 5.331197 7.264151 2 9 0 -1.126010 7.964892 3.820248 3 9 0 3.877072 9.621370 3.832036 4 8 0 3.100080 5.639932 4.899425 5 1 0 3.275090 5.388972 3.970582 6 7 0 5.296556 7.400563 0.961286 7 7 0 4.416021 5.999753 2.488753 8 7 0 4.967718 7.072067 3.097026 9 7 0 2.037254 7.549117 8.475043 10 7 0 -0.334704 9.377324 15.478911 11 6 0 4.635388 6.244803 1.209157 12 6 0 5.483607 7.895719 2.170849 13 6 0 4.926134 7.189531 4.545744 14 6 0 3.519089 6.945289 5.055737 15 6 0 2.407026 8.020738 4.910694 16 6 0 1.047493 7.532773 4.565280 17 6 0 0.103303 8.392291 4.139276 18 6 0 0.339736 9.824168 4.264414 19 6 0 1.628839 10.191331 4.201990 20 6 0 2.656110 9.361241 4.347042 21 6 0 3.043505 7.598261 6.287085 22 6 0 2.260662 6.935969 7.350812 23 6 0 0.956813 5.544703 8.846197 24 6 0 1.298784 6.773330 9.341067 25 6 0 0.947370 7.316160 10.666789 26 6 0 0.338550 6.517228 11.643136 27 6 0 0.005110 7.043013 12.881059 28 6 0 0.283819 8.385924 13.160683 29 6 0 0.897065 9.192510 12.196479 30 6 0 1.225126 8.656910 10.960012 31 6 0 -0.058805 8.935577 14.445025 32 1 0 4.306288 5.565853 0.436139 33 1 0 5.967375 8.828065 2.423252 34 1 0 0.817146 6.480060 4.671925 35 1 0 -0.478113 10.459442 4.598625 36 1 0 3.666282 8.391701 6.688355 37 1 0 0.375647 4.764101 9.314535 38 1 0 0.129684 5.471911 11.442255 39 1 0 -0.465103 6.421885 13.635023 40 1 0 1.111205 10.231498 12.420777 41 1 0 1.700143 9.271245 10.204418 42 1 0 5.297144 8.175417 4.815660 43 1 0 5.570587 6.422167 4.984047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112249 0.000000 3 F 5.953836 5.270189 0.000000 4 O 2.826489 4.942661 4.194626 0.000000 5 H 3.703295 5.101730 4.277239 0.977936 0.000000 6 N 7.602600 7.052765 3.897195 4.840792 4.145925 7 N 5.592664 6.028993 3.900127 2.769930 1.967383 8 N 5.643798 6.201105 2.868570 2.964410 2.541830 9 N 2.567461 5.643246 5.407095 4.190421 5.146711 10 N 9.355784 11.770538 12.387426 11.734196 12.703511 11 C 6.842166 6.555167 4.342321 4.042415 3.195048 12 C 6.908973 6.812661 2.884159 4.267892 3.794782 13 C 4.692575 6.144590 2.742946 2.420914 2.509736 14 C 3.351292 4.913549 2.964289 1.379840 1.912908 15 C 3.667636 3.697910 2.426224 2.479655 2.926353 16 C 3.523850 2.337929 3.592548 2.812048 3.148291 17 C 4.617834 1.340022 3.980749 4.139321 4.371340 18 C 5.543528 2.408859 3.569429 5.052778 5.326688 19 C 5.744549 3.562576 2.348675 4.833859 5.081963 20 C 5.089453 4.065924 1.350424 3.788189 4.037795 21 C 2.868373 4.858452 3.288627 2.400802 3.209482 22 C 1.744174 4.999311 4.712319 2.897177 3.853339 23 C 1.714776 5.954463 7.091469 4.492178 5.400951 24 C 2.544417 6.146454 6.716273 4.925185 5.887643 25 C 3.990230 7.182957 7.785306 6.380155 7.346530 26 C 4.704320 8.089391 9.119765 7.339846 8.292425 27 C 6.080249 9.177559 10.174715 8.674904 9.634584 28 C 6.766690 9.455612 10.072807 9.149873 10.118664 29 C 6.301427 8.704086 8.889784 8.409582 9.369486 30 C 4.984754 7.548706 7.666227 7.024836 7.983352 31 C 8.200716 10.722268 11.340060 10.581035 11.550204 32 H 7.354834 6.835016 5.306936 4.623997 3.686048 33 H 7.408501 7.280987 2.642607 4.951465 4.633572 34 H 2.936993 2.589582 4.465018 2.443227 2.779180 35 H 6.136103 2.692289 4.500851 6.010127 6.339609 36 H 3.746818 5.601273 3.116902 3.330628 4.068870 37 H 2.446051 6.533546 8.118549 5.261445 6.111879 38 H 4.425859 8.117063 9.443323 7.187496 8.107179 39 H 6.780264 9.957282 11.188822 9.467452 10.414286 40 H 7.129253 9.171245 9.043713 9.033761 9.976886 41 H 4.917610 7.102910 6.743060 6.579453 7.510873 42 H 5.280170 6.503236 2.252755 3.356008 3.545016 43 H 4.721295 6.969852 3.798687 2.592771 2.713653 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191561 6.625310 6.143148 0.000000 10 N 15.696500 14.238033 13.665320 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431798 12 C 1.320307 2.198975 1.342515 7.193076 14.599740 13 C 3.609721 2.430432 1.454067 4.890227 12.328706 14 C 4.486780 2.878877 2.439498 3.775195 11.375811 15 C 4.932730 3.739818 3.278187 3.614380 11.002028 16 C 5.573221 4.243713 4.211435 4.033131 11.154380 17 C 6.168714 5.200769 5.147019 4.821824 11.390762 18 C 6.430753 5.864744 5.509543 5.078072 11.243642 19 C 5.634066 5.317226 4.700943 5.040543 11.475498 20 C 4.720123 4.224942 3.485167 4.550513 11.526653 21 C 5.786144 4.343541 3.762439 2.408759 9.953243 22 C 7.089327 5.400157 5.043944 1.299906 8.874803 23 C 9.189636 7.251915 7.174480 2.307116 7.768520 24 C 9.305715 7.567681 7.248336 1.377382 6.864561 25 C 10.635757 8.980241 8.574619 2.458834 5.389679 26 C 11.809489 10.034754 9.735145 3.739947 4.831830 27 C 13.046388 11.337749 10.970671 4.878394 3.509034 28 C 13.225874 11.690123 11.177760 5.072475 2.596079 29 C 12.198203 10.808177 10.191493 4.224909 3.510809 30 C 10.868739 9.434221 8.851287 2.839336 4.834513 31 C 14.589290 13.099449 12.550525 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585210 16.197257 33 H 2.150605 3.226506 2.129979 7.328419 14.507520 34 H 5.889082 4.236606 4.478618 4.134641 11.247749 35 H 7.478889 6.949312 6.586819 5.461107 10.934906 36 H 6.036511 4.890826 4.041387 2.560456 9.708410 37 H 10.047042 8.027624 8.066675 3.349925 7.732138 38 H 11.843436 9.940648 9.778032 4.093648 5.635823 39 H 13.956294 12.175504 11.873822 5.844470 3.485907 40 H 12.524028 11.290464 10.572938 4.860200 3.488904 41 H 10.093024 8.809662 8.125789 2.463758 5.654390 42 H 3.931488 3.305206 2.068721 4.940670 12.118879 43 H 4.149091 2.781717 2.084867 5.093281 12.399500 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539607 0.000000 14 C 4.066077 3.617351 1.516418 0.000000 15 C 4.671287 4.121618 2.677686 1.553806 0.000000 16 C 5.078920 5.054121 3.893849 2.587368 1.485177 17 C 5.808365 5.750562 4.987139 3.821166 2.457698 18 C 6.371741 5.878889 5.296745 4.361470 2.818461 19 C 5.794090 4.924897 4.472262 3.852106 2.412324 20 C 4.845210 3.857242 3.147828 2.661542 1.475363 21 C 5.491020 4.794369 2.596848 1.472674 1.574180 22 C 6.620949 6.175801 3.877815 2.617460 2.674383 23 C 8.505671 8.401155 6.079051 4.784818 4.870529 24 C 8.805694 8.377621 6.027107 4.829428 4.734177 25 C 10.207648 9.648540 7.301629 6.183460 5.979937 26 C 11.287381 10.867202 8.477671 7.327544 7.201730 27 C 12.582127 12.060250 9.680672 8.578651 8.381638 28 C 12.898044 12.167766 9.858987 8.844916 8.526645 29 C 11.974359 11.100958 8.875757 7.931910 7.532309 30 C 10.607890 9.796094 7.549404 6.561431 6.196439 31 C 14.299088 13.507591 11.220252 10.243110 9.890435 32 H 1.080202 3.134259 4.461995 4.884999 5.445669 33 H 3.149835 1.080281 2.876447 4.058193 4.417604 34 H 5.159950 5.480450 4.171697 2.768437 2.226750 35 H 7.443089 6.928844 6.316724 5.341895 3.790606 36 H 5.964055 4.894540 2.761018 2.186142 2.209845 37 H 9.275507 9.323654 7.023604 5.725047 5.841746 38 H 11.207811 10.977172 8.574265 7.378788 7.371845 39 H 13.433113 12.999485 10.595740 9.473747 9.323056 40 H 12.410239 11.385727 9.264091 8.416703 7.935235 41 H 9.934271 8.985817 6.838212 5.935280 5.485159 42 H 4.143918 2.666088 1.087416 2.175393 2.895814 43 H 3.893051 3.176948 1.093744 2.118358 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745519 2.359605 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328674 0.000000 21 C 2.636848 3.726708 4.044283 3.615648 2.649894 22 C 3.096312 4.133889 4.643006 4.572927 3.880846 23 C 4.720900 5.567076 6.299788 6.603894 6.139704 24 C 4.842318 5.577530 5.999983 6.180759 5.786182 25 C 6.106173 6.669252 6.902878 7.108067 6.858669 26 C 7.185401 7.738160 8.085876 8.398484 8.166547 27 C 8.395154 8.845844 9.060539 9.374147 9.232086 28 C 8.671333 9.023215 9.011951 9.237248 9.179285 29 C 7.811053 8.135657 7.976669 8.089807 8.045891 30 C 6.495217 6.917438 6.854009 6.941779 6.802586 31 C 10.039976 10.321332 10.227084 10.456807 10.465238 32 H 5.615900 6.274318 6.965807 6.537998 5.694140 33 H 5.520082 6.125518 6.004366 4.883165 3.866487 34 H 1.082884 2.109482 3.402505 3.827952 3.433445 35 H 3.300602 2.195942 1.088186 2.160659 3.330569 36 H 3.478974 4.380938 4.358137 3.683999 2.728040 37 H 5.538262 6.326234 7.149076 7.560650 7.142142 38 H 7.237562 7.865292 8.396884 8.771649 8.476542 39 H 9.261871 9.714669 10.001580 10.371857 10.229778 40 H 8.306384 8.542939 8.202886 8.235169 8.266152 41 H 5.937013 6.333120 6.118830 6.072955 5.935556 42 H 4.305255 5.242187 5.253394 4.230481 2.932720 43 H 4.676237 5.872497 6.281185 5.509591 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096942 4.721642 3.025050 2.507421 1.400788 27 C 7.281527 5.973491 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209630 4.268498 2.793600 29 C 6.486121 5.516508 4.953227 3.763932 2.421399 30 C 5.124792 4.130411 3.771743 2.484810 1.400264 31 C 8.829764 7.726979 6.623925 5.706903 4.232017 32 H 6.321303 7.339926 9.052541 9.476330 10.909267 33 H 4.999063 6.449853 8.782962 8.594989 9.769452 34 H 2.969140 3.077016 4.280064 4.703071 6.054289 35 H 4.841389 5.243118 6.652484 6.263829 6.981034 36 H 1.085548 2.129266 4.483626 3.906540 4.937328 37 H 4.931063 3.482312 1.080016 2.211309 2.944225 38 H 6.291859 4.839879 2.725612 2.734131 2.161298 39 H 8.227173 6.869161 5.071898 4.655412 3.406644 40 H 6.949093 6.155185 5.896398 4.634514 3.406246 41 H 4.466430 3.729713 4.035396 2.673208 2.145416 42 H 2.752651 4.145293 6.481077 6.199358 7.341292 43 H 3.076890 4.101363 6.080548 6.111894 7.380171 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399742 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414728 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926645 13.249837 13.639908 12.770319 11.392985 33 H 11.046715 12.169665 12.156921 11.016207 9.767011 34 H 6.987720 8.268386 8.716408 7.998918 6.666721 35 H 8.113762 8.972414 8.842446 7.824552 6.827694 36 H 6.255982 7.319339 7.302884 6.216855 4.927133 37 H 2.914999 4.248627 5.283832 5.309264 4.310821 38 H 1.084742 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149288 1.083499 42 H 8.599516 9.712807 9.737410 8.652841 7.386896 43 H 8.469163 9.681053 9.932957 9.029717 7.719409 31 32 33 34 35 31 C 0.000000 32 H 15.055164 0.000000 33 H 13.448026 4.165316 0.000000 34 H 10.114857 5.563431 6.090526 0.000000 35 H 9.972441 8.010244 6.995566 4.185517 0.000000 36 H 8.621949 6.890953 4.865855 3.979690 5.081194 37 H 6.626605 9.742621 9.760789 4.969232 7.443496 38 H 4.587934 11.772317 11.255435 6.879414 8.490004 39 H 2.672046 14.060921 13.148014 9.054539 9.897400 40 H 2.673184 13.251730 11.202790 8.614202 7.985234 41 H 4.603185 10.767600 8.885506 6.259304 6.130378 42 H 11.044849 5.193441 2.568808 4.792210 6.214296 43 H 11.292360 4.797415 3.536022 4.764029 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605472 2.255812 0.000000 39 H 8.318937 4.703374 2.462611 0.000000 40 H 6.540178 6.331052 4.957273 4.297940 0.000000 41 H 4.123348 4.781268 4.293427 4.957438 2.486198 42 H 2.492685 7.489865 8.827420 10.679865 8.921175 43 H 3.226470 6.963456 8.497933 10.548410 9.471116 41 42 43 41 H 0.000000 42 H 6.570995 0.000000 43 H 7.095764 1.782416 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): 0.3255875 0.0636694 0.0617264 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 2864.6322166909 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000028 -0.000022 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2413 1999. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1850 687. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 4 cycles NFock= 4 Conv=0.37D-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 0.000001685 -0.000000295 -0.000000037 2 9 -0.000000606 -0.000002202 0.000000398 3 9 -0.000001794 0.000001350 -0.000000091 4 8 0.000001133 0.000000751 -0.000000177 5 1 0.000001227 0.000000899 -0.000000212 6 7 -0.000000576 0.000002416 -0.000000366 7 7 0.000000615 0.000001697 -0.000000391 8 7 -0.000000076 0.000002124 -0.000000272 9 7 0.000000294 -0.000000234 -0.000000124 10 7 -0.000000253 -0.000002111 0.000000349 11 6 0.000000284 0.000001994 -0.000000287 12 6 -0.000000797 0.000002580 -0.000000448 13 6 -0.000000002 0.000002047 -0.000000352 14 6 0.000000238 0.000001027 -0.000000192 15 6 -0.000000639 0.000000225 -0.000000060 16 6 -0.000000341 -0.000000619 0.000000081 17 6 -0.000000749 -0.000001357 0.000000323 18 6 -0.000002059 -0.000001444 0.000000332 19 6 -0.000002163 0.000000052 0.000000102 20 6 -0.000001429 0.000000249 0.000000053 21 6 -0.000000106 0.000000569 0.000000011 22 6 0.000000522 0.000000073 -0.000000097 23 6 0.000001675 -0.000000952 0.000000034 24 6 0.000000803 -0.000000685 0.000000159 25 6 0.000000644 -0.000000988 0.000000145 26 6 0.000001334 -0.000001449 0.000000185 27 6 0.000001140 -0.000001667 0.000000301 28 6 0.000000184 -0.000001610 0.000000185 29 6 -0.000000586 -0.000001133 0.000000245 30 6 -0.000000332 -0.000000833 0.000000189 31 6 -0.000000066 -0.000001885 0.000000277 32 1 0.000000689 0.000001783 -0.000000320 33 1 -0.000001404 0.000002898 -0.000000387 34 1 0.000000539 -0.000000804 0.000000112 35 1 -0.000002275 -0.000001769 0.000000398 36 1 -0.000000581 0.000001100 -0.000000153 37 1 0.000002254 -0.000001392 0.000000136 38 1 0.000002066 -0.000001663 0.000000167 39 1 0.000001657 -0.000002128 0.000000267 40 1 -0.000001263 -0.000000970 0.000000213 41 1 -0.000000834 -0.000000433 0.000000089 42 1 -0.000000652 0.000002319 -0.000000341 43 1 0.000000604 0.000002470 -0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002898 RMS 0.000001103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000056 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 68 DE= 8.19D-12 DEPred=-6.74D-12 R=-1.21D+00 Trust test=-1.21D+00 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 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 0 1 0 Eigenvalues --- 0.00145 0.00243 0.00452 0.01069 0.01139 Eigenvalues --- 0.01352 0.01540 0.01571 0.01756 0.01795 Eigenvalues --- 0.01800 0.01897 0.01907 0.02044 0.02084 Eigenvalues --- 0.02099 0.02145 0.02152 0.02182 0.02189 Eigenvalues --- 0.02205 0.02218 0.02239 0.02361 0.02406 Eigenvalues --- 0.02509 0.02516 0.02559 0.02586 0.02646 Eigenvalues --- 0.03128 0.03364 0.04630 0.05336 0.05719 Eigenvalues --- 0.05873 0.06163 0.06522 0.07119 0.07640 Eigenvalues --- 0.08283 0.09039 0.09197 0.11031 0.12735 Eigenvalues --- 0.13105 0.14263 0.15750 0.15893 0.15961 Eigenvalues --- 0.15996 0.16004 0.16007 0.16046 0.16112 Eigenvalues --- 0.16562 0.17261 0.17847 0.20424 0.21027 Eigenvalues --- 0.21991 0.22256 0.22720 0.22919 0.23513 Eigenvalues --- 0.23811 0.24025 0.24337 0.24606 0.24923 Eigenvalues --- 0.25012 0.25294 0.25977 0.26232 0.28110 Eigenvalues --- 0.29395 0.29901 0.30927 0.31551 0.32962 Eigenvalues --- 0.33249 0.33522 0.34367 0.34430 0.34846 Eigenvalues --- 0.35006 0.35135 0.35243 0.35295 0.35399 Eigenvalues --- 0.35429 0.35476 0.35585 0.35697 0.35900 Eigenvalues --- 0.35956 0.36266 0.37213 0.40163 0.42091 Eigenvalues --- 0.42487 0.43582 0.45777 0.46056 0.46306 Eigenvalues --- 0.46744 0.47769 0.48514 0.48901 0.49393 Eigenvalues --- 0.50451 0.50994 0.51958 0.52396 0.53851 Eigenvalues --- 0.54863 0.55892 0.56899 0.58750 0.61719 Eigenvalues --- 0.64935 0.67226 1.29831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-7.76784333D-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: 0.28435 0.71565 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 -0.00000 0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 -0.00000 0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 0.00000 2.53227 R4 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60752 -0.00000 -0.00000 0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 0.00000 2.55942 R8 2.49502 -0.00000 -0.00000 0.00000 0.00000 2.49502 R9 2.55234 0.00000 0.00000 -0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 -0.00000 0.00000 2.53699 R12 2.74779 -0.00000 -0.00000 0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 -0.00000 0.00000 -0.00000 2.45647 R14 2.60288 0.00000 0.00000 -0.00000 -0.00000 2.60288 R15 2.18766 -0.00000 -0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 -0.00000 0.00000 -0.00000 0.00000 2.04129 R17 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 -0.00000 -0.00000 0.00000 0.00000 2.86562 R19 2.05492 0.00000 -0.00000 0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 -0.00000 -0.00000 0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 -0.00000 0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 -0.00000 0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 -0.00000 0.00000 2.97477 R26 2.54359 -0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 -0.00000 -0.00000 0.00000 -0.00000 2.04635 R28 2.75267 -0.00000 -0.00000 0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 -0.00000 0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 0.00000 2.05637 R31 2.51083 0.00000 0.00000 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0.01836 D91 0.00748 -0.00000 0.00000 0.00000 0.00000 0.00748 D92 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12393 D93 3.13492 -0.00000 -0.00000 0.00000 -0.00000 3.13492 D94 -0.00544 0.00000 -0.00000 -0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 -0.00000 -0.00000 -0.00000 -0.00599 D96 3.13684 0.00000 -0.00000 -0.00000 -0.00000 3.13684 D97 -0.00384 0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12770 -0.00000 -0.00000 -0.00000 -0.00000 3.12770 D100 -0.00897 -0.00000 -0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 D103 3.13534 -0.00000 -0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 -0.00000 -0.00000 -0.00000 -0.00336 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 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 0.000013 0.000004 NO Predicted change in Energy=-2.076072D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582904 5.331200 7.264149 2 9 0 -1.126005 7.964903 3.820236 3 9 0 3.877082 9.621371 3.832047 4 8 0 3.100074 5.639933 4.899425 5 1 0 3.275086 5.388971 3.970583 6 7 0 5.296554 7.400561 0.961288 7 7 0 4.416022 5.999748 2.488755 8 7 0 4.967717 7.072063 3.097028 9 7 0 2.037253 7.549117 8.475044 10 7 0 -0.334700 9.377320 15.478915 11 6 0 4.635388 6.244799 1.209158 12 6 0 5.483605 7.895717 2.170852 13 6 0 4.926134 7.189525 4.545746 14 6 0 3.519086 6.945288 5.055738 15 6 0 2.407027 8.020740 4.910694 16 6 0 1.047493 7.532779 4.565276 17 6 0 0.103307 8.392299 4.139268 18 6 0 0.339744 9.824175 4.264406 19 6 0 1.628848 10.191336 4.201987 20 6 0 2.656116 9.361243 4.347044 21 6 0 3.043503 7.598260 6.287085 22 6 0 2.260657 6.935969 7.350812 23 6 0 0.956805 5.544705 8.846195 24 6 0 1.298781 6.773331 9.341067 25 6 0 0.947369 7.316159 10.666789 26 6 0 0.338571 6.517221 11.643145 27 6 0 0.005132 7.043005 12.881069 28 6 0 0.283820 8.385921 13.160685 29 6 0 0.897045 9.192515 12.196473 30 6 0 1.225105 8.656915 10.960006 31 6 0 -0.058802 8.935574 14.445028 32 1 0 4.306289 5.565849 0.436140 33 1 0 5.967370 8.828063 2.423255 34 1 0 0.817144 6.480067 4.671921 35 1 0 -0.478105 10.459452 4.598612 36 1 0 3.666281 8.391699 6.688356 37 1 0 0.375636 4.764106 9.314532 38 1 0 0.129724 5.471899 11.442270 39 1 0 -0.465063 6.421872 13.635039 40 1 0 1.111170 10.231507 12.420766 41 1 0 1.700106 9.271255 10.204406 42 1 0 5.297148 8.175409 4.815664 43 1 0 5.570583 6.422158 4.984048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112252 0.000000 3 F 5.953834 5.270190 0.000000 4 O 2.826489 4.942659 4.194626 0.000000 5 H 3.703295 5.101729 4.277242 0.977936 0.000000 6 N 7.602598 7.052753 3.897198 4.840791 4.145924 7 N 5.592665 6.028992 3.900133 2.769931 1.967383 8 N 5.643798 6.201100 2.868572 2.964409 2.541830 9 N 2.567461 5.643254 5.407091 4.190421 5.146711 10 N 9.355783 11.770551 12.387421 11.734196 12.703511 11 C 6.842165 6.555161 4.342327 4.042415 3.195048 12 C 6.908971 6.812650 2.884158 4.267891 3.794781 13 C 4.692575 6.144588 2.742945 2.420913 2.509735 14 C 3.351292 4.913549 2.964288 1.379840 1.912909 15 C 3.667636 3.697909 2.426223 2.479655 2.926354 16 C 3.523851 2.337929 3.592549 2.812047 3.148292 17 C 4.617836 1.340022 3.980750 4.139320 4.371340 18 C 5.543530 2.408859 3.569429 5.052777 5.326687 19 C 5.744551 3.562577 2.348675 4.833860 5.081964 20 C 5.089453 4.065924 1.350424 3.788189 4.037796 21 C 2.868373 4.858454 3.288623 2.400802 3.209482 22 C 1.744174 4.999315 4.712315 2.897176 3.853339 23 C 1.714776 5.954470 7.091466 4.492178 5.400951 24 C 2.544417 6.146463 6.716269 4.925184 5.887643 25 C 3.990230 7.182969 7.785302 6.380154 7.346530 26 C 4.704320 8.089418 9.119762 7.339843 8.292423 27 C 6.080249 9.177585 10.174712 8.674901 9.634583 28 C 6.766689 9.455626 10.072803 9.149872 10.118664 29 C 6.301426 8.704086 8.889778 8.409583 9.369487 30 C 4.984753 7.548703 7.666222 7.024837 7.983353 31 C 8.200715 10.722282 11.340056 10.581034 11.550203 32 H 7.354834 6.835012 5.306944 4.623998 3.686048 33 H 7.408498 7.280973 2.642600 4.951463 4.633570 34 H 2.936993 2.589582 4.465020 2.443226 2.779181 35 H 6.136107 2.692288 4.500851 6.010126 6.339609 36 H 3.746818 5.601275 3.116895 3.330628 4.068870 37 H 2.446051 6.533554 8.118546 5.261446 6.111879 38 H 4.425859 8.117101 9.443321 7.187492 8.107175 39 H 6.780264 9.957316 11.188819 9.467449 10.414284 40 H 7.129252 9.171235 9.043707 9.033762 9.976887 41 H 4.917609 7.102893 6.743053 6.579456 7.510875 42 H 5.280170 6.503236 2.252753 3.356008 3.545015 43 H 4.721295 6.969851 3.798686 2.592770 2.713650 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191559 6.625311 6.143147 0.000000 10 N 15.696499 14.238034 13.665320 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431799 12 C 1.320307 2.198975 1.342515 7.193074 14.599738 13 C 3.609721 2.430432 1.454067 4.890227 12.328706 14 C 4.486779 2.878878 2.439497 3.775195 11.375811 15 C 4.932727 3.739821 3.278186 3.614381 11.002030 16 C 5.573215 4.243714 4.211432 4.033135 11.154385 17 C 6.168704 5.200769 5.147015 4.821831 11.390773 18 C 6.430743 5.864744 5.509539 5.078079 11.243654 19 C 5.634059 5.317229 4.700941 5.040548 11.475506 20 C 4.720120 4.224945 3.485167 4.550514 11.526655 21 C 5.786142 4.343543 3.762439 2.408758 9.953243 22 C 7.089325 5.400158 5.043944 1.299906 8.874803 23 C 9.189634 7.251916 7.174480 2.307116 7.768519 24 C 9.305714 7.567682 7.248335 1.377382 6.864561 25 C 10.635755 8.980242 8.574618 2.458834 5.389678 26 C 11.809486 10.034752 9.735141 3.739946 4.831830 27 C 13.046385 11.337748 10.970667 4.878393 3.509034 28 C 13.225873 11.690124 11.177759 5.072475 2.596079 29 C 12.198202 10.808180 10.191495 4.224910 3.510808 30 C 10.868738 9.434224 8.851289 2.839338 4.834513 31 C 14.589288 13.099450 12.550524 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585211 16.197258 33 H 2.150605 3.226506 2.129980 7.328415 14.507516 34 H 5.889076 4.236608 4.478617 4.134644 11.247753 35 H 7.478879 6.949312 6.586815 5.461116 10.934924 36 H 6.036510 4.890827 4.041387 2.560455 9.708410 37 H 10.047040 8.027625 8.066675 3.349925 7.732136 38 H 11.843431 9.940644 9.778025 4.093645 5.635823 39 H 13.956290 12.175501 11.873817 5.844469 3.485907 40 H 12.524030 11.290468 10.572943 4.860202 3.488904 41 H 10.093025 8.809667 8.125795 2.463762 5.654390 42 H 3.931489 3.305207 2.068721 4.940669 12.118878 43 H 4.149091 2.781713 2.084867 5.093281 12.399499 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066077 3.617349 1.516418 0.000000 15 C 4.671287 4.121613 2.677686 1.553806 0.000000 16 C 5.078918 5.054114 3.893848 2.587368 1.485177 17 C 5.808361 5.750552 4.987138 3.821165 2.457697 18 C 6.371737 5.878879 5.296744 4.361469 2.818461 19 C 5.794089 4.924889 4.472263 3.852107 2.412325 20 C 4.845211 3.857237 3.147828 2.661542 1.475363 21 C 5.491020 4.794367 2.596849 1.472674 1.574181 22 C 6.620949 6.175799 3.877815 2.617460 2.674384 23 C 8.505671 8.401153 6.079051 4.784818 4.870530 24 C 8.805693 8.377618 6.027106 4.829428 4.734179 25 C 10.207648 9.648537 7.301628 6.183460 5.979939 26 C 11.287380 10.867197 8.477665 7.327541 7.201735 27 C 12.582126 12.060245 9.680667 8.578649 8.381643 28 C 12.898044 12.167764 9.858986 8.844916 8.526648 29 C 11.974361 11.100959 8.875761 7.931912 7.532309 30 C 10.607892 9.796095 7.549409 6.561433 6.196437 31 C 14.299088 13.507589 11.220251 10.243109 9.890438 32 H 1.080202 3.134259 4.461995 4.885000 5.445670 33 H 3.149835 1.080281 2.876447 4.058190 4.417597 34 H 5.159948 5.480444 4.171696 2.768437 2.226750 35 H 7.443085 6.928834 6.316725 5.341896 3.790606 36 H 5.964055 4.894538 2.761019 2.186141 2.209845 37 H 9.275507 9.323653 7.023604 5.725047 5.841747 38 H 11.207808 10.977164 8.574254 7.378784 7.371851 39 H 13.433111 12.999479 10.595732 9.473744 9.323062 40 H 12.410241 11.385729 9.264099 8.416706 7.935232 41 H 9.934274 8.985820 6.838222 5.935284 5.485154 42 H 4.143919 2.666088 1.087416 2.175393 2.895816 43 H 3.893050 3.176950 1.093744 2.118358 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328674 0.000000 21 C 2.636849 3.726710 4.044285 3.615650 2.649894 22 C 3.096314 4.133893 4.643009 4.572930 3.880845 23 C 4.720903 5.567082 6.299794 6.603899 6.139705 24 C 4.842323 5.577538 5.999991 6.180764 5.786183 25 C 6.106179 6.669262 6.902888 7.108074 6.858671 26 C 7.185414 7.738181 8.085897 8.398498 8.166552 27 C 8.395166 8.845864 9.060560 9.374161 9.232092 28 C 8.671338 9.023225 9.011963 9.237255 9.179287 29 C 7.811052 8.135657 7.976670 8.089807 8.045889 30 C 6.495214 6.917436 6.854007 6.941777 6.802583 31 C 10.039981 10.321342 10.227096 10.456815 10.465240 32 H 5.615899 6.274315 6.965805 6.537999 5.694143 33 H 5.520072 6.125506 6.004352 4.883152 3.866478 34 H 1.082884 2.109482 3.402505 3.827953 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380940 4.358138 3.684001 2.728038 37 H 5.538265 6.326240 7.149081 7.560654 7.142143 38 H 7.237581 7.865321 8.396913 8.771668 8.476549 39 H 9.261887 9.714695 10.001607 10.371875 10.229786 40 H 8.306378 8.542931 8.202879 8.235164 8.266148 41 H 5.937002 6.333106 6.118815 6.072944 5.935549 42 H 4.305256 5.242187 5.253395 4.230483 2.932722 43 H 4.676237 5.872496 6.281184 5.509592 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096941 4.721641 3.025051 2.507421 1.400788 27 C 7.281526 5.973491 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209630 4.268498 2.793600 29 C 6.486123 5.516508 4.953226 3.763932 2.421399 30 C 5.124794 4.130412 3.771741 2.484810 1.400264 31 C 8.829764 7.726979 6.623924 5.706903 4.232017 32 H 6.321304 7.339927 9.052542 9.476331 10.909268 33 H 4.999060 6.449849 8.782958 8.594986 9.769449 34 H 2.969140 3.077018 4.280067 4.703074 6.054293 35 H 4.841392 5.243124 6.652492 6.263840 6.981048 36 H 1.085548 2.129266 4.483626 3.906539 4.937327 37 H 4.931063 3.482312 1.080016 2.211309 2.944224 38 H 6.291856 4.839877 2.725614 2.734131 2.161298 39 H 8.227172 6.869160 5.071899 4.655412 3.406644 40 H 6.949096 6.155186 5.896396 4.634514 3.406246 41 H 4.466434 3.729715 4.035394 2.673208 2.145416 42 H 2.752652 4.145293 6.481076 6.199357 7.341291 43 H 3.076891 4.101363 6.080547 6.111893 7.380169 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399742 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414728 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926645 13.249837 13.639909 12.770320 11.392986 33 H 11.046708 12.169658 12.156917 11.016206 9.767010 34 H 6.987731 8.268396 8.716412 7.998915 6.666718 35 H 8.113790 8.972441 8.842462 7.824554 6.827693 36 H 6.255978 7.319336 7.302884 6.216858 4.927136 37 H 2.915000 4.248628 5.283831 5.309261 4.310818 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395477 2.149288 1.083499 42 H 8.599510 9.712801 9.737409 8.652846 7.386902 43 H 8.469154 9.681045 9.932956 9.029723 7.719417 31 32 33 34 35 31 C 0.000000 32 H 15.055165 0.000000 33 H 13.448023 4.165316 0.000000 34 H 10.114861 5.563431 6.090519 0.000000 35 H 9.972458 8.010240 6.995553 4.185516 0.000000 36 H 8.621949 6.890954 4.865852 3.979690 5.081197 37 H 6.626603 9.742622 9.760786 4.969235 7.443503 38 H 4.587934 11.772316 11.255425 6.879432 8.490040 39 H 2.672046 14.060921 13.148006 9.054553 9.897435 40 H 2.673184 13.251732 11.202792 8.614195 7.985226 41 H 4.603185 10.767601 8.885509 6.259293 6.130362 42 H 11.044849 5.193441 2.568809 4.792211 6.214299 43 H 11.292359 4.797413 3.536026 4.764028 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605465 2.255817 0.000000 39 H 8.318932 4.703376 2.462611 0.000000 40 H 6.540184 6.331048 4.957273 4.297940 0.000000 41 H 4.123357 4.781265 4.293427 4.957438 2.486198 42 H 2.492686 7.489865 8.827408 10.679857 8.921184 43 H 3.226472 6.963455 8.497916 10.548397 9.471129 41 42 43 41 H 0.000000 42 H 6.571006 0.000000 43 H 7.095779 1.782416 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): 0.3255874 0.0636694 0.0617263 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 2864.6321150624 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000020 0.000016 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2298. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2269 214. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2298. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2064 704. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001659 -0.000000405 -0.000000007 2 9 -0.000000614 -0.000002201 0.000000405 3 9 -0.000001788 0.000001340 -0.000000139 4 8 0.000001157 0.000000743 -0.000000190 5 1 0.000001210 0.000000898 -0.000000213 6 7 -0.000000574 0.000002450 -0.000000368 7 7 0.000000598 0.000001767 -0.000000316 8 7 -0.000000079 0.000002132 -0.000000339 9 7 0.000000244 -0.000000123 -0.000000030 10 7 -0.000000261 -0.000002101 0.000000373 11 6 0.000000303 0.000001984 -0.000000366 12 6 -0.000000766 0.000002533 -0.000000386 13 6 -0.000000005 0.000002055 -0.000000329 14 6 0.000000205 0.000001003 -0.000000174 15 6 -0.000000528 0.000000264 0.000000035 16 6 -0.000000241 -0.000000703 0.000000117 17 6 -0.000000889 -0.000001369 0.000000271 18 6 -0.000001909 -0.000001136 0.000000300 19 6 -0.000002203 -0.000000310 0.000000182 20 6 -0.000001537 0.000000452 -0.000000001 21 6 -0.000000066 0.000000652 -0.000000124 22 6 0.000000501 0.000000044 -0.000000044 23 6 0.000001660 -0.000000985 0.000000040 24 6 0.000000866 -0.000000716 0.000000046 25 6 0.000000630 -0.000001004 0.000000140 26 6 0.000001263 -0.000001494 0.000000265 27 6 0.000001105 -0.000001599 0.000000275 28 6 0.000000154 -0.000001539 0.000000326 29 6 -0.000000585 -0.000001193 0.000000349 30 6 -0.000000275 -0.000000743 0.000000209 31 6 -0.000000004 -0.000001980 0.000000046 32 1 0.000000673 0.000001769 -0.000000321 33 1 -0.000001401 0.000002861 -0.000000398 34 1 0.000000524 -0.000000854 0.000000113 35 1 -0.000002291 -0.000001796 0.000000418 36 1 -0.000000596 0.000001061 -0.000000141 37 1 0.000002277 -0.000001359 0.000000104 38 1 0.000002026 -0.000001625 0.000000138 39 1 0.000001625 -0.000002108 0.000000218 40 1 -0.000001217 -0.000001002 0.000000206 41 1 -0.000000789 -0.000000460 0.000000105 42 1 -0.000000666 0.000002303 -0.000000347 43 1 0.000000601 0.000002496 -0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002861 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 0.000000287 RMS 0.000000030 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 69 DE= -2.32D-11 DEPred=-2.08D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 5.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 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 0 1 0 Eigenvalues --- 0.00211 0.00230 0.00422 0.01049 0.01136 Eigenvalues --- 0.01338 0.01533 0.01571 0.01752 0.01794 Eigenvalues --- 0.01801 0.01895 0.01906 0.02043 0.02083 Eigenvalues --- 0.02099 0.02146 0.02152 0.02182 0.02189 Eigenvalues --- 0.02205 0.02218 0.02236 0.02360 0.02398 Eigenvalues --- 0.02510 0.02517 0.02559 0.02587 0.02645 Eigenvalues --- 0.03134 0.03367 0.04644 0.05333 0.05720 Eigenvalues --- 0.05877 0.06112 0.06512 0.07102 0.07620 Eigenvalues --- 0.08276 0.09038 0.09185 0.10968 0.12752 Eigenvalues --- 0.13029 0.14125 0.15752 0.15894 0.15959 Eigenvalues --- 0.15995 0.16004 0.16008 0.16042 0.16115 Eigenvalues --- 0.16572 0.17243 0.17844 0.20419 0.21002 Eigenvalues --- 0.21985 0.22240 0.22709 0.22920 0.23510 Eigenvalues --- 0.23813 0.24007 0.24336 0.24604 0.24911 Eigenvalues --- 0.25012 0.25285 0.25963 0.26217 0.28104 Eigenvalues --- 0.29397 0.29901 0.30861 0.31548 0.32976 Eigenvalues --- 0.33262 0.33544 0.34366 0.34431 0.34839 Eigenvalues --- 0.35006 0.35134 0.35241 0.35295 0.35398 Eigenvalues --- 0.35429 0.35475 0.35582 0.35698 0.35901 Eigenvalues --- 0.35956 0.36265 0.37236 0.40127 0.42093 Eigenvalues --- 0.42487 0.43568 0.45777 0.46041 0.46211 Eigenvalues --- 0.46721 0.47755 0.48502 0.48882 0.49362 Eigenvalues --- 0.50350 0.50999 0.51979 0.52397 0.53784 Eigenvalues --- 0.54813 0.55862 0.56907 0.58739 0.61671 Eigenvalues --- 0.64916 0.67240 1.29832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-8.45202835D-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= 2.11293592D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 -0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 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0.00000 2.58511 R35 2.04093 0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 -0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 -0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 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0.00000 0.00000 -0.00599 D96 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12770 -0.00000 0.00000 0.00000 0.00000 3.12770 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.672554D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582909 5.331199 7.264149 2 9 0 -1.126010 7.964894 3.820243 3 9 0 3.877072 9.621371 3.832036 4 8 0 3.100078 5.639933 4.899425 5 1 0 3.275090 5.388971 3.970583 6 7 0 5.296558 7.400561 0.961288 7 7 0 4.416025 5.999750 2.488755 8 7 0 4.967719 7.072067 3.097027 9 7 0 2.037253 7.549118 8.475043 10 7 0 -0.334698 9.377321 15.478914 11 6 0 4.635393 6.244799 1.209159 12 6 0 5.483607 7.895719 2.170851 13 6 0 4.926133 7.189532 4.545746 14 6 0 3.519087 6.945289 5.055737 15 6 0 2.407025 8.020739 4.910693 16 6 0 1.047492 7.532774 4.565277 17 6 0 0.103303 8.392292 4.139272 18 6 0 0.339736 9.824169 4.264411 19 6 0 1.628838 10.191332 4.201989 20 6 0 2.656110 9.361242 4.347041 21 6 0 3.043503 7.598262 6.287084 22 6 0 2.260659 6.935970 7.350811 23 6 0 0.956809 5.544704 8.846195 24 6 0 1.298782 6.773331 9.341067 25 6 0 0.947369 7.316160 10.666789 26 6 0 0.338553 6.517227 11.643138 27 6 0 0.005114 7.043012 12.881061 28 6 0 0.283821 8.385922 13.160684 29 6 0 0.897065 9.192510 12.196479 30 6 0 1.225124 8.656911 10.960012 31 6 0 -0.058800 8.935575 14.445027 32 1 0 4.306295 5.565848 0.436141 33 1 0 5.967372 8.828066 2.423253 34 1 0 0.817145 6.480061 4.671922 35 1 0 -0.478114 10.459444 4.598621 36 1 0 3.666279 8.391701 6.688355 37 1 0 0.375642 4.764103 9.314533 38 1 0 0.129689 5.471910 11.442257 39 1 0 -0.465096 6.421883 13.635026 40 1 0 1.111204 10.231498 12.420777 41 1 0 1.700138 9.271246 10.204417 42 1 0 5.297143 8.175417 4.815661 43 1 0 5.570586 6.422168 4.984049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112248 0.000000 3 F 5.953835 5.270188 0.000000 4 O 2.826489 4.942661 4.194626 0.000000 5 H 3.703295 5.101731 4.277240 0.977936 0.000000 6 N 7.602599 7.052764 3.897196 4.840792 4.145924 7 N 5.592664 6.028997 3.900130 2.769930 1.967383 8 N 5.643798 6.201105 2.868571 2.964410 2.541830 9 N 2.567461 5.643249 5.407095 4.190421 5.146711 10 N 9.355783 11.770545 12.387426 11.734195 12.703511 11 C 6.842166 6.555170 4.342324 4.042415 3.195047 12 C 6.908972 6.812659 2.884158 4.267891 3.794781 13 C 4.692576 6.144590 2.742946 2.420914 2.509736 14 C 3.351292 4.913549 2.964289 1.379840 1.912909 15 C 3.667635 3.697909 2.426224 2.479655 2.926354 16 C 3.523850 2.337929 3.592548 2.812048 3.148293 17 C 4.617833 1.340022 3.980749 4.139321 4.371342 18 C 5.543527 2.408859 3.569429 5.052778 5.326689 19 C 5.744548 3.562576 2.348675 4.833860 5.081964 20 C 5.089452 4.065924 1.350424 3.788189 4.037796 21 C 2.868373 4.858452 3.288627 2.400802 3.209482 22 C 1.744174 4.999312 4.712319 2.897177 3.853339 23 C 1.714776 5.954464 7.091469 4.492178 5.400951 24 C 2.544417 6.146457 6.716273 4.925184 5.887643 25 C 3.990230 7.182962 7.785306 6.380155 7.346531 26 C 4.704320 8.089398 9.119766 7.339846 8.292425 27 C 6.080250 9.177567 10.174716 8.674903 9.634584 28 C 6.766690 9.455619 10.072808 9.149872 10.118664 29 C 6.301427 8.704091 8.889784 8.409582 9.369487 30 C 4.984754 7.548710 7.666228 7.024836 7.983352 31 C 8.200716 10.722275 11.340060 10.581034 11.550203 32 H 7.354834 6.835020 5.306939 4.623997 3.686048 33 H 7.408500 7.280983 2.642605 4.951464 4.633571 34 H 2.936992 2.589582 4.465018 2.443227 2.779181 35 H 6.136102 2.692289 4.500851 6.010127 6.339610 36 H 3.746818 5.601274 3.116901 3.330628 4.068870 37 H 2.446051 6.533548 8.118549 5.261446 6.111879 38 H 4.425859 8.117071 9.443324 7.187496 8.107178 39 H 6.780264 9.957291 11.188822 9.467451 10.414286 40 H 7.129253 9.171249 9.043714 9.033761 9.976886 41 H 4.917610 7.102912 6.743061 6.579454 7.510874 42 H 5.280171 6.503235 2.252754 3.356008 3.545015 43 H 4.721296 6.969853 3.798687 2.592771 2.713653 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191560 6.625310 6.143147 0.000000 10 N 15.696500 14.238033 13.665319 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431799 12 C 1.320307 2.198975 1.342515 7.193075 14.599739 13 C 3.609721 2.430432 1.454067 4.890226 12.328704 14 C 4.486780 2.878878 2.439498 3.775195 11.375810 15 C 4.932730 3.739821 3.278188 3.614381 11.002030 16 C 5.573221 4.243716 4.211435 4.033133 11.154383 17 C 6.168713 5.200773 5.147020 4.821827 11.390768 18 C 6.430753 5.864748 5.509544 5.078075 11.243648 19 C 5.634067 5.317230 4.700944 5.040545 11.475502 20 C 4.720124 4.224945 3.485168 4.550514 11.526655 21 C 5.786143 4.343542 3.762439 2.408758 9.953242 22 C 7.089326 5.400157 5.043944 1.299906 8.874803 23 C 9.189635 7.251916 7.174480 2.307116 7.768520 24 C 9.305715 7.567682 7.248335 1.377382 6.864560 25 C 10.635757 8.980242 8.574618 2.458834 5.389678 26 C 11.809489 10.034754 9.735144 3.739947 4.831830 27 C 13.046387 11.337749 10.970670 4.878394 3.509033 28 C 13.225874 11.690124 11.177759 5.072475 2.596079 29 C 12.198203 10.808177 10.191493 4.224909 3.510808 30 C 10.868739 9.434222 8.851287 2.839336 4.834512 31 C 14.589289 13.099449 12.550523 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585211 16.197258 33 H 2.150605 3.226506 2.129979 7.328418 14.507517 34 H 5.889080 4.236608 4.478618 4.134643 11.247753 35 H 7.478889 6.949316 6.586820 5.461109 10.934914 36 H 6.036511 4.890827 4.041387 2.560455 9.708409 37 H 10.047041 8.027625 8.066675 3.349925 7.732138 38 H 11.843435 9.940648 9.778031 4.093648 5.635822 39 H 13.956293 12.175503 11.873821 5.844470 3.485906 40 H 12.524029 11.290465 10.572938 4.860201 3.488904 41 H 10.093025 8.809663 8.125790 2.463759 5.654390 42 H 3.931488 3.305206 2.068721 4.940669 12.118876 43 H 4.149091 2.781716 2.084867 5.093279 12.399495 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539607 0.000000 14 C 4.066078 3.617350 1.516418 0.000000 15 C 4.671289 4.121617 2.677686 1.553806 0.000000 16 C 5.078922 5.054120 3.893849 2.587368 1.485177 17 C 5.808368 5.750561 4.987139 3.821166 2.457697 18 C 6.371744 5.878888 5.296745 4.361470 2.818461 19 C 5.794094 4.924896 4.472262 3.852106 2.412324 20 C 4.845213 3.857241 3.147828 2.661542 1.475363 21 C 5.491020 4.794368 2.596848 1.472674 1.574180 22 C 6.620950 6.175800 3.877814 2.617460 2.674383 23 C 8.505671 8.401154 6.079051 4.784818 4.870529 24 C 8.805694 8.377620 6.027106 4.829428 4.734178 25 C 10.207649 9.648539 7.301628 6.183460 5.979939 26 C 11.287381 10.867201 8.477669 7.327543 7.201732 27 C 12.582127 12.060249 9.680670 8.578651 8.381640 28 C 12.898044 12.167765 9.858985 8.844916 8.526647 29 C 11.974360 11.100958 8.875756 7.931910 7.532311 30 C 10.607891 9.796094 7.549403 6.561431 6.196440 31 C 14.299088 13.507589 11.220249 10.243109 9.890437 32 H 1.080202 3.134259 4.461995 4.884999 5.445671 33 H 3.149835 1.080281 2.876447 4.058192 4.417602 34 H 5.159951 5.480448 4.171697 2.768437 2.226750 35 H 7.443093 6.928843 6.316724 5.341896 3.790606 36 H 5.964055 4.894540 2.761018 2.186141 2.209845 37 H 9.275507 9.323654 7.023604 5.725047 5.841747 38 H 11.207811 10.977170 8.574262 7.378787 7.371846 39 H 13.433113 12.999483 10.595737 9.473746 9.323058 40 H 12.410240 11.385727 9.264091 8.416703 7.935236 41 H 9.934273 8.985817 6.838212 5.935281 5.485159 42 H 4.143918 2.666088 1.087416 2.175393 2.895814 43 H 3.893051 3.176949 1.093744 2.118358 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745519 2.359605 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328674 0.000000 21 C 2.636848 3.726708 4.044283 3.615648 2.649894 22 C 3.096312 4.133890 4.643006 4.572927 3.880846 23 C 4.720901 5.567077 6.299789 6.603895 6.139704 24 C 4.842320 5.577533 5.999985 6.180760 5.786183 25 C 6.106176 6.669256 6.902881 7.108070 6.858671 26 C 7.185405 7.738166 8.085881 8.398487 8.166549 27 C 8.395158 8.845850 9.060544 9.374150 9.232089 28 C 8.671336 9.023220 9.011956 9.237251 9.179287 29 C 7.811056 8.135661 7.976673 8.089809 8.045892 30 C 6.495219 6.917442 6.854012 6.941781 6.802587 31 C 10.039979 10.321337 10.227090 10.456810 10.465239 32 H 5.615903 6.274322 6.965812 6.538003 5.694144 33 H 5.520079 6.125515 6.004363 4.883162 3.866484 34 H 1.082884 2.109482 3.402505 3.827952 3.433445 35 H 3.300602 2.195942 1.088186 2.160659 3.330570 36 H 3.478974 4.380939 4.358137 3.683999 2.728040 37 H 5.538263 6.326235 7.149076 7.560650 7.142142 38 H 7.237567 7.865298 8.396889 8.771652 8.476544 39 H 9.261876 9.714675 10.001586 10.371861 10.229781 40 H 8.306386 8.542942 8.202889 8.235171 8.266153 41 H 5.937014 6.333121 6.118831 6.072956 5.935557 42 H 4.305255 5.242186 5.253393 4.230480 2.932719 43 H 4.676238 5.872497 6.281185 5.509591 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096942 4.721642 3.025050 2.507421 1.400789 27 C 7.281527 5.973491 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209630 4.268498 2.793600 29 C 6.486121 5.516508 4.953227 3.763932 2.421399 30 C 5.124792 4.130412 3.771743 2.484810 1.400264 31 C 8.829763 7.726979 6.623925 5.706902 4.232017 32 H 6.321304 7.339927 9.052542 9.476331 10.909268 33 H 4.999062 6.449852 8.782960 8.594988 9.769451 34 H 2.969140 3.077017 4.280065 4.703073 6.054292 35 H 4.841389 5.243119 6.652485 6.263831 6.981038 36 H 1.085548 2.129266 4.483626 3.906539 4.937327 37 H 4.931063 3.482312 1.080016 2.211309 2.944225 38 H 6.291859 4.839879 2.725612 2.734131 2.161298 39 H 8.227173 6.869161 5.071898 4.655412 3.406644 40 H 6.949094 6.155185 5.896398 4.634514 3.406246 41 H 4.466431 3.729714 4.035396 2.673208 2.145416 42 H 2.752651 4.145293 6.481077 6.199357 7.341290 43 H 3.076889 4.101362 6.080547 6.111892 7.380168 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414728 2.789896 2.408826 1.386845 0.000000 31 C 3.722482 2.455987 1.438417 2.456758 3.724438 32 H 11.926646 13.249838 13.639909 12.770320 11.392987 33 H 11.046713 12.169662 12.156919 11.016206 9.767009 34 H 6.987724 8.268390 8.716412 7.998921 6.666724 35 H 8.113768 8.972421 8.842453 7.824557 6.827697 36 H 6.255981 7.319338 7.302883 6.216854 4.927132 37 H 2.914999 4.248628 5.283832 5.309264 4.310820 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149288 1.083499 42 H 8.599514 9.712805 9.737408 8.652840 7.386895 43 H 8.469160 9.681049 9.932954 9.029714 7.719407 31 32 33 34 35 31 C 0.000000 32 H 15.055165 0.000000 33 H 13.448024 4.165316 0.000000 34 H 10.114861 5.563433 6.090523 0.000000 35 H 9.972448 8.010248 6.995563 4.185517 0.000000 36 H 8.621947 6.890954 4.865854 3.979691 5.081195 37 H 6.626604 9.742621 9.760788 4.969233 7.443496 38 H 4.587933 11.772317 11.255433 6.879419 8.490010 39 H 2.672046 14.060922 13.148012 9.054544 9.897408 40 H 2.673183 13.251732 11.202789 8.614204 7.985238 41 H 4.603184 10.767602 8.885506 6.259305 6.130380 42 H 11.044847 5.193441 2.568808 4.792210 6.214296 43 H 11.292355 4.797415 3.536024 4.764030 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605471 2.255813 0.000000 39 H 8.318935 4.703374 2.462611 0.000000 40 H 6.540178 6.331051 4.957273 4.297940 0.000000 41 H 4.123349 4.781268 4.293427 4.957437 2.486198 42 H 2.492684 7.489865 8.827418 10.679863 8.921174 43 H 3.226469 6.963455 8.497929 10.548405 9.471114 41 42 43 41 H 0.000000 42 H 6.570995 0.000000 43 H 7.095763 1.782416 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): 0.3255873 0.0636694 0.0617264 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 2864.6321042388 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000014 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2097. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2622 644. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2097. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3329 327. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 4 cycles NFock= 4 Conv=0.22D-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 0.000001658 -0.000000345 -0.000000045 2 9 -0.000000648 -0.000002220 0.000000386 3 9 -0.000001838 0.000001338 -0.000000073 4 8 0.000001134 0.000000752 -0.000000195 5 1 0.000001224 0.000000904 -0.000000201 6 7 -0.000000555 0.000002434 -0.000000379 7 7 0.000000619 0.000001728 -0.000000374 8 7 -0.000000088 0.000002126 -0.000000316 9 7 0.000000236 -0.000000215 -0.000000039 10 7 -0.000000262 -0.000002104 0.000000361 11 6 0.000000266 0.000001974 -0.000000275 12 6 -0.000000792 0.000002563 -0.000000408 13 6 0.000000014 0.000002049 -0.000000348 14 6 0.000000246 0.000001038 -0.000000195 15 6 -0.000000599 0.000000248 -0.000000083 16 6 -0.000000287 -0.000000648 0.000000118 17 6 -0.000000800 -0.000001351 0.000000317 18 6 -0.000001982 -0.000001390 0.000000309 19 6 -0.000002090 -0.000000045 0.000000111 20 6 -0.000001488 0.000000316 0.000000034 21 6 -0.000000106 0.000000601 -0.000000009 22 6 0.000000533 0.000000053 -0.000000073 23 6 0.000001700 -0.000000891 0.000000059 24 6 0.000000806 -0.000000700 0.000000165 25 6 0.000000651 -0.000000997 0.000000127 26 6 0.000001370 -0.000001462 0.000000093 27 6 0.000001111 -0.000001826 0.000000247 28 6 0.000000176 -0.000001613 0.000000193 29 6 -0.000000509 -0.000001046 0.000000125 30 6 -0.000000314 -0.000000893 0.000000111 31 6 -0.000000112 -0.000001799 0.000000476 32 1 0.000000682 0.000001778 -0.000000338 33 1 -0.000001409 0.000002894 -0.000000392 34 1 0.000000531 -0.000000838 0.000000114 35 1 -0.000002303 -0.000001752 0.000000415 36 1 -0.000000590 0.000001095 -0.000000155 37 1 0.000002266 -0.000001378 0.000000121 38 1 0.000002059 -0.000001639 0.000000172 39 1 0.000001634 -0.000002147 0.000000297 40 1 -0.000001255 -0.000000928 0.000000226 41 1 -0.000000840 -0.000000441 0.000000107 42 1 -0.000000652 0.000002307 -0.000000342 43 1 0.000000604 0.000002469 -0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002894 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 0.000000220 RMS 0.000000049 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 70 DE= 5.46D-12 DEPred=-2.67D-12 R=-2.04D+00 Trust test=-2.04D+00 RLast= 4.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 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 0 1 0 Eigenvalues --- 0.00151 0.00242 0.00445 0.01070 0.01136 Eigenvalues --- 0.01353 0.01538 0.01571 0.01756 0.01795 Eigenvalues --- 0.01801 0.01897 0.01907 0.02044 0.02084 Eigenvalues --- 0.02099 0.02146 0.02152 0.02182 0.02189 Eigenvalues --- 0.02205 0.02218 0.02239 0.02361 0.02406 Eigenvalues --- 0.02508 0.02516 0.02559 0.02587 0.02646 Eigenvalues --- 0.03134 0.03364 0.04632 0.05336 0.05720 Eigenvalues --- 0.05877 0.06154 0.06525 0.07111 0.07635 Eigenvalues --- 0.08282 0.09043 0.09197 0.11067 0.12742 Eigenvalues --- 0.13111 0.14257 0.15753 0.15893 0.15960 Eigenvalues --- 0.15996 0.16004 0.16008 0.16046 0.16115 Eigenvalues --- 0.16575 0.17264 0.17850 0.20425 0.21028 Eigenvalues --- 0.21991 0.22251 0.22728 0.22922 0.23512 Eigenvalues --- 0.23812 0.24028 0.24340 0.24605 0.24931 Eigenvalues --- 0.25012 0.25294 0.25977 0.26235 0.28104 Eigenvalues --- 0.29385 0.29897 0.30922 0.31563 0.32962 Eigenvalues --- 0.33250 0.33527 0.34365 0.34431 0.34845 Eigenvalues --- 0.35008 0.35134 0.35241 0.35296 0.35398 Eigenvalues --- 0.35429 0.35477 0.35582 0.35698 0.35903 Eigenvalues --- 0.35958 0.36269 0.37213 0.40217 0.42120 Eigenvalues --- 0.42487 0.43567 0.45777 0.46075 0.46246 Eigenvalues --- 0.46743 0.47765 0.48497 0.48901 0.49411 Eigenvalues --- 0.50431 0.51007 0.51972 0.52395 0.53854 Eigenvalues --- 0.54852 0.55886 0.56905 0.58754 0.61699 Eigenvalues --- 0.64939 0.67230 1.29839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-6.11534296D-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: 0.21363 0.78637 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000888 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 -0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 0.00000 0.00000 -0.00000 0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 0.00000 -0.00000 2.49668 R11 2.53699 0.00000 -0.00000 0.00000 0.00000 2.53699 R12 2.74779 -0.00000 -0.00000 -0.00000 -0.00000 2.74779 R13 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-0.00000 -0.00132 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 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 0.000009 0.000004 NO Predicted change in Energy=-1.259513D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582903 5.331201 7.264148 2 9 0 -1.126007 7.964901 3.820236 3 9 0 3.877079 9.621371 3.832043 4 8 0 3.100074 5.639933 4.899425 5 1 0 3.275087 5.388971 3.970583 6 7 0 5.296557 7.400560 0.961289 7 7 0 4.416025 5.999747 2.488756 8 7 0 4.967718 7.072064 3.097029 9 7 0 2.037252 7.549117 8.475043 10 7 0 -0.334696 9.377318 15.478916 11 6 0 4.635392 6.244798 1.209160 12 6 0 5.483605 7.895717 2.170852 13 6 0 4.926133 7.189528 4.545747 14 6 0 3.519086 6.945288 5.055737 15 6 0 2.407025 8.020740 4.910693 16 6 0 1.047492 7.532778 4.565275 17 6 0 0.103306 8.392298 4.139268 18 6 0 0.339741 9.824174 4.264406 19 6 0 1.628845 10.191336 4.201987 20 6 0 2.656114 9.361244 4.347043 21 6 0 3.043502 7.598261 6.287085 22 6 0 2.260656 6.935970 7.350811 23 6 0 0.956804 5.544706 8.846194 24 6 0 1.298780 6.773331 9.341067 25 6 0 0.947369 7.316160 10.666789 26 6 0 0.338567 6.517223 11.643144 27 6 0 0.005129 7.043006 12.881067 28 6 0 0.283822 8.385921 13.160686 29 6 0 0.897051 9.192513 12.196475 30 6 0 1.225110 8.656914 10.960008 31 6 0 -0.058799 8.935573 14.445028 32 1 0 4.306294 5.565846 0.436142 33 1 0 5.967369 8.828065 2.423255 34 1 0 0.817143 6.480066 4.671919 35 1 0 -0.478108 10.459450 4.598613 36 1 0 3.666279 8.391700 6.688355 37 1 0 0.375635 4.764106 9.314532 38 1 0 0.129715 5.471902 11.442267 39 1 0 -0.465070 6.421874 13.635036 40 1 0 1.111179 10.231504 12.420769 41 1 0 1.700113 9.271253 10.204409 42 1 0 5.297145 8.175412 4.815664 43 1 0 5.570583 6.422162 4.984050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112250 0.000000 3 F 5.953834 5.270189 0.000000 4 O 2.826489 4.942660 4.194626 0.000000 5 H 3.703295 5.101730 4.277242 0.977936 0.000000 6 N 7.602598 7.052757 3.897198 4.840791 4.145923 7 N 5.592665 6.028995 3.900134 2.769931 1.967383 8 N 5.643798 6.201102 2.868573 2.964409 2.541829 9 N 2.567461 5.643254 5.407092 4.190421 5.146711 10 N 9.355783 11.770553 12.387423 11.734195 12.703511 11 C 6.842165 6.555165 4.342327 4.042415 3.195047 12 C 6.908971 6.812652 2.884158 4.267891 3.794780 13 C 4.692576 6.144589 2.742946 2.420913 2.509735 14 C 3.351292 4.913549 2.964288 1.379840 1.912909 15 C 3.667636 3.697909 2.426223 2.479655 2.926354 16 C 3.523851 2.337929 3.592549 2.812047 3.148293 17 C 4.617835 1.340022 3.980750 4.139320 4.371341 18 C 5.543528 2.408859 3.569429 5.052777 5.326689 19 C 5.744550 3.562577 2.348675 4.833860 5.081965 20 C 5.089452 4.065924 1.350424 3.788189 4.037796 21 C 2.868373 4.858453 3.288624 2.400802 3.209482 22 C 1.744174 4.999315 4.712316 2.897176 3.853339 23 C 1.714776 5.954469 7.091467 4.492178 5.400951 24 C 2.544417 6.146463 6.716271 4.925184 5.887643 25 C 3.990230 7.182969 7.785304 6.380155 7.346530 26 C 4.704320 8.089415 9.119764 7.339844 8.292424 27 C 6.080249 9.177583 10.174713 8.674902 9.634583 28 C 6.766689 9.455627 10.072805 9.149872 10.118664 29 C 6.301427 8.704090 8.889781 8.409583 9.369487 30 C 4.984753 7.548707 7.666224 7.024837 7.983353 31 C 8.200715 10.722283 11.340057 10.581034 11.550203 32 H 7.354834 6.835017 5.306944 4.623997 3.686048 33 H 7.408498 7.280975 2.642600 4.951463 4.633570 34 H 2.936993 2.589582 4.465019 2.443226 2.779181 35 H 6.136105 2.692289 4.500851 6.010126 6.339610 36 H 3.746818 5.601274 3.116897 3.330628 4.068870 37 H 2.446051 6.533552 8.118547 5.261446 6.111879 38 H 4.425859 8.117096 9.443322 7.187493 8.107176 39 H 6.780264 9.957313 11.188821 9.467449 10.414285 40 H 7.129252 9.171242 9.043709 9.033762 9.976887 41 H 4.917610 7.102899 6.743056 6.579455 7.510875 42 H 5.280171 6.503236 2.252753 3.356008 3.545015 43 H 4.721296 6.969851 3.798686 2.592770 2.713651 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191559 6.625311 6.143147 0.000000 10 N 15.696499 14.238033 13.665318 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431799 12 C 1.320307 2.198975 1.342515 7.193074 14.599738 13 C 3.609721 2.430432 1.454067 4.890226 12.328704 14 C 4.486779 2.878879 2.439497 3.775194 11.375810 15 C 4.932728 3.739822 3.278187 3.614382 11.002031 16 C 5.573216 4.243716 4.211434 4.033135 11.154387 17 C 6.168707 5.200772 5.147017 4.821830 11.390774 18 C 6.430747 5.864747 5.509541 5.078079 11.243655 19 C 5.634062 5.317231 4.700943 5.040548 11.475507 20 C 4.720121 4.224947 3.485168 4.550514 11.526656 21 C 5.786142 4.343543 3.762439 2.408758 9.953242 22 C 7.089325 5.400158 5.043944 1.299906 8.874803 23 C 9.189634 7.251916 7.174480 2.307116 7.768519 24 C 9.305714 7.567682 7.248335 1.377382 6.864560 25 C 10.635756 8.980242 8.574618 2.458834 5.389678 26 C 11.809486 10.034753 9.735141 3.739946 4.831830 27 C 13.046385 11.337748 10.970667 4.878393 3.509033 28 C 13.225873 11.690124 11.177759 5.072475 2.596079 29 C 12.198203 10.808179 10.191494 4.224910 3.510808 30 C 10.868739 9.434224 8.851289 2.839338 4.834512 31 C 14.589288 13.099449 12.550523 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585212 16.197258 33 H 2.150605 3.226506 2.129980 7.328415 14.507515 34 H 5.889077 4.236609 4.478617 4.134645 11.247755 35 H 7.478882 6.949315 6.586817 5.461115 10.934924 36 H 6.036510 4.890827 4.041387 2.560455 9.708409 37 H 10.047041 8.027626 8.066675 3.349925 7.732137 38 H 11.843432 9.940645 9.778026 4.093646 5.635823 39 H 13.956290 12.175502 11.873817 5.844469 3.485906 40 H 12.524030 11.290468 10.572942 4.860202 3.488904 41 H 10.093025 8.809666 8.125794 2.463761 5.654390 42 H 3.931488 3.305206 2.068721 4.940669 12.118876 43 H 4.149091 2.781714 2.084867 5.093280 12.399496 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617349 1.516418 0.000000 15 C 4.671289 4.121614 2.677686 1.553806 0.000000 16 C 5.078920 5.054115 3.893848 2.587368 1.485177 17 C 5.808364 5.750554 4.987138 3.821166 2.457697 18 C 6.371741 5.878882 5.296744 4.361470 2.818461 19 C 5.794092 4.924891 4.472263 3.852106 2.412325 20 C 4.845213 3.857238 3.147828 2.661542 1.475363 21 C 5.491020 4.794367 2.596848 1.472674 1.574181 22 C 6.620950 6.175799 3.877814 2.617460 2.674384 23 C 8.505671 8.401153 6.079051 4.784818 4.870530 24 C 8.805694 8.377618 6.027106 4.829428 4.734179 25 C 10.207649 9.648537 7.301627 6.183460 5.979940 26 C 11.287380 10.867197 8.477665 7.327542 7.201735 27 C 12.582126 12.060246 9.680667 8.578650 8.381643 28 C 12.898044 12.167764 9.858985 8.844916 8.526648 29 C 11.974361 11.100958 8.875759 7.931911 7.532310 30 C 10.607892 9.796094 7.549407 6.561433 6.196439 31 C 14.299088 13.507588 11.220249 10.243109 9.890438 32 H 1.080202 3.134259 4.461995 4.885000 5.445671 33 H 3.149835 1.080281 2.876447 4.058190 4.417598 34 H 5.159949 5.480445 4.171697 2.768437 2.226750 35 H 7.443089 6.928836 6.316725 5.341896 3.790606 36 H 5.964055 4.894539 2.761018 2.186141 2.209845 37 H 9.275507 9.323653 7.023604 5.725047 5.841747 38 H 11.207809 10.977165 8.574255 7.378784 7.371851 39 H 13.433111 12.999479 10.595732 9.473744 9.323062 40 H 12.410242 11.385728 9.264096 8.416705 7.935234 41 H 9.934274 8.985819 6.838219 5.935283 5.485156 42 H 4.143919 2.666088 1.087416 2.175393 2.895815 43 H 3.893050 3.176950 1.093744 2.118358 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745519 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328674 0.000000 21 C 2.636848 3.726709 4.044284 3.615650 2.649894 22 C 3.096314 4.133892 4.643009 4.572930 3.880845 23 C 4.720903 5.567081 6.299793 6.603898 6.139705 24 C 4.842323 5.577538 5.999990 6.180764 5.786184 25 C 6.106179 6.669262 6.902887 7.108074 6.858671 26 C 7.185413 7.738179 8.085895 8.398496 8.166552 27 C 8.395165 8.845863 9.060558 9.374160 9.232092 28 C 8.671340 9.023226 9.011963 9.237256 9.179288 29 C 7.811054 8.135660 7.976673 8.089809 8.045891 30 C 6.495217 6.917439 6.854010 6.941779 6.802585 31 C 10.039982 10.321344 10.227097 10.456815 10.465240 32 H 5.615902 6.274319 6.965810 6.538003 5.694145 33 H 5.520073 6.125507 6.004354 4.883154 3.866478 34 H 1.082884 2.109482 3.402505 3.827953 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380939 4.358138 3.684000 2.728038 37 H 5.538265 6.326239 7.149080 7.560653 7.142143 38 H 7.237579 7.865317 8.396908 8.771665 8.476548 39 H 9.261886 9.714692 10.001604 10.371873 10.229785 40 H 8.306381 8.542936 8.202883 8.235167 8.266150 41 H 5.937006 6.333111 6.118820 6.072948 5.935551 42 H 4.305255 5.242187 5.253395 4.230482 2.932721 43 H 4.676237 5.872497 6.281185 5.509591 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096941 4.721641 3.025051 2.507421 1.400788 27 C 7.281526 5.973491 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209630 4.268498 2.793600 29 C 6.486122 5.516508 4.953226 3.763932 2.421399 30 C 5.124793 4.130412 3.771742 2.484810 1.400264 31 C 8.829763 7.726979 6.623924 5.706902 4.232017 32 H 6.321304 7.339927 9.052542 9.476331 10.909268 33 H 4.999060 6.449849 8.782958 8.594986 9.769449 34 H 2.969140 3.077018 4.280067 4.703075 6.054294 35 H 4.841391 5.243122 6.652490 6.263838 6.981047 36 H 1.085548 2.129266 4.483626 3.906539 4.937327 37 H 4.931063 3.482312 1.080016 2.211309 2.944225 38 H 6.291857 4.839878 2.725614 2.734131 2.161298 39 H 8.227172 6.869160 5.071899 4.655412 3.406644 40 H 6.949095 6.155186 5.896397 4.634514 3.406246 41 H 4.466433 3.729715 4.035395 2.673208 2.145416 42 H 2.752652 4.145293 6.481076 6.199357 7.341290 43 H 3.076890 4.101363 6.080547 6.111892 7.380168 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414728 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926646 13.249838 13.639909 12.770321 11.392987 33 H 11.046708 12.169658 12.156917 11.016206 9.767009 34 H 6.987731 8.268397 8.716414 7.998918 6.666721 35 H 8.113786 8.972439 8.842463 7.824557 6.827696 36 H 6.255978 7.319336 7.302883 6.216857 4.927135 37 H 2.915000 4.248628 5.283831 5.309262 4.310819 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149288 1.083499 42 H 8.599510 9.712801 9.737408 8.652843 7.386899 43 H 8.469154 9.681044 9.932954 9.029719 7.719413 31 32 33 34 35 31 C 0.000000 32 H 15.055165 0.000000 33 H 13.448022 4.165316 0.000000 34 H 10.114863 5.563433 6.090519 0.000000 35 H 9.972458 8.010245 6.995554 4.185517 0.000000 36 H 8.621947 6.890954 4.865852 3.979690 5.081197 37 H 6.626603 9.742622 9.760786 4.969235 7.443501 38 H 4.587934 11.772316 11.255426 6.879430 8.490035 39 H 2.672046 14.060922 13.148006 9.054553 9.897431 40 H 2.673183 13.251733 11.202791 8.614199 7.985232 41 H 4.603185 10.767602 8.885508 6.259297 6.130368 42 H 11.044847 5.193441 2.568809 4.792210 6.214297 43 H 11.292356 4.797413 3.536026 4.764029 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605466 2.255817 0.000000 39 H 8.318932 4.703375 2.462611 0.000000 40 H 6.540182 6.331049 4.957273 4.297940 0.000000 41 H 4.123355 4.781266 4.293427 4.957438 2.486198 42 H 2.492685 7.489865 8.827410 10.679857 8.921180 43 H 3.226471 6.963455 8.497918 10.548397 9.471123 41 42 43 41 H 0.000000 42 H 6.571003 0.000000 43 H 7.095774 1.782416 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): 0.3255872 0.0636694 0.0617263 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 2864.6320566210 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000013 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2639. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2852 1710. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2639. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2841 107. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 3 cycles NFock= 3 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 0.000001626 -0.000000443 -0.000000022 2 9 -0.000000599 -0.000002207 0.000000406 3 9 -0.000001755 0.000001342 -0.000000135 4 8 0.000001138 0.000000750 -0.000000183 5 1 0.000001219 0.000000899 -0.000000223 6 7 -0.000000563 0.000002447 -0.000000370 7 7 0.000000603 0.000001746 -0.000000324 8 7 -0.000000079 0.000002149 -0.000000334 9 7 0.000000211 -0.000000144 0.000000030 10 7 -0.000000254 -0.000002115 0.000000336 11 6 0.000000290 0.000001983 -0.000000355 12 6 -0.000000777 0.000002538 -0.000000392 13 6 -0.000000000 0.000002049 -0.000000336 14 6 0.000000245 0.000001014 -0.000000180 15 6 -0.000000508 0.000000213 0.000000022 16 6 -0.000000259 -0.000000703 0.000000119 17 6 -0.000000929 -0.000001295 0.000000253 18 6 -0.000001868 -0.000001202 0.000000312 19 6 -0.000002238 -0.000000273 0.000000166 20 6 -0.000001570 0.000000472 0.000000013 21 6 -0.000000068 0.000000650 -0.000000126 22 6 0.000000501 0.000000058 -0.000000006 23 6 0.000001676 -0.000000934 0.000000062 24 6 0.000000875 -0.000000707 0.000000039 25 6 0.000000632 -0.000001014 0.000000132 26 6 0.000001319 -0.000001498 0.000000160 27 6 0.000001080 -0.000001846 0.000000208 28 6 0.000000183 -0.000001601 0.000000191 29 6 -0.000000482 -0.000001056 0.000000144 30 6 -0.000000276 -0.000000815 0.000000126 31 6 -0.000000120 -0.000001787 0.000000500 32 1 0.000000674 0.000001768 -0.000000329 33 1 -0.000001407 0.000002870 -0.000000396 34 1 0.000000524 -0.000000887 0.000000119 35 1 -0.000002284 -0.000001794 0.000000413 36 1 -0.000000592 0.000001079 -0.000000144 37 1 0.000002283 -0.000001353 0.000000097 38 1 0.000002036 -0.000001612 0.000000157 39 1 0.000001610 -0.000002133 0.000000284 40 1 -0.000001229 -0.000000939 0.000000234 41 1 -0.000000813 -0.000000459 0.000000119 42 1 -0.000000659 0.000002305 -0.000000344 43 1 0.000000601 0.000002485 -0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002870 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 0.000000180 RMS 0.000000019 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 71 DE= -6.37D-12 DEPred=-1.26D-11 R= 5.05D-01 Trust test= 5.05D-01 RLast= 3.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00193 0.00233 0.00423 0.01051 0.01138 Eigenvalues --- 0.01340 0.01534 0.01571 0.01753 0.01794 Eigenvalues --- 0.01801 0.01895 0.01907 0.02043 0.02083 Eigenvalues --- 0.02099 0.02146 0.02152 0.02182 0.02189 Eigenvalues --- 0.02205 0.02218 0.02237 0.02361 0.02399 Eigenvalues --- 0.02510 0.02517 0.02559 0.02586 0.02646 Eigenvalues --- 0.03134 0.03372 0.04637 0.05335 0.05720 Eigenvalues --- 0.05877 0.06124 0.06520 0.07103 0.07621 Eigenvalues --- 0.08280 0.09044 0.09189 0.10991 0.12735 Eigenvalues --- 0.13042 0.14170 0.15754 0.15893 0.15961 Eigenvalues --- 0.15995 0.16004 0.16008 0.16044 0.16115 Eigenvalues --- 0.16576 0.17262 0.17848 0.20423 0.21013 Eigenvalues --- 0.21987 0.22248 0.22718 0.22922 0.23512 Eigenvalues --- 0.23815 0.24011 0.24338 0.24603 0.24919 Eigenvalues --- 0.25012 0.25287 0.25968 0.26225 0.28116 Eigenvalues --- 0.29405 0.29905 0.30877 0.31562 0.32991 Eigenvalues --- 0.33267 0.33564 0.34368 0.34432 0.34840 Eigenvalues --- 0.35007 0.35135 0.35242 0.35295 0.35399 Eigenvalues --- 0.35429 0.35479 0.35583 0.35698 0.35902 Eigenvalues --- 0.35957 0.36271 0.37224 0.40159 0.42107 Eigenvalues --- 0.42488 0.43574 0.45777 0.46055 0.46213 Eigenvalues --- 0.46734 0.47760 0.48490 0.48898 0.49376 Eigenvalues --- 0.50383 0.51001 0.51992 0.52401 0.53793 Eigenvalues --- 0.54821 0.55871 0.56916 0.58744 0.61678 Eigenvalues --- 0.64931 0.67264 1.29853 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-2.86535154D-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= 1.92904982D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 -0.00000 0.00000 -0.00000 -0.00000 2.60288 R15 2.18766 -0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 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2.04093 -0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 -0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 -0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 -0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A7 2.27677 0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 -0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 -0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90258 -0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 -0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10532 -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 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-9.500145D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582896 5.331203 7.264146 2 9 0 -1.126005 7.964907 3.820229 3 9 0 3.877083 9.621372 3.832048 4 8 0 3.100071 5.639933 4.899424 5 1 0 3.275086 5.388971 3.970583 6 7 0 5.296557 7.400559 0.961291 7 7 0 4.416027 5.999744 2.488757 8 7 0 4.967718 7.072062 3.097030 9 7 0 2.037250 7.549118 8.475043 10 7 0 -0.334692 9.377316 15.478919 11 6 0 4.635394 6.244795 1.209161 12 6 0 5.483604 7.895716 2.170854 13 6 0 4.926132 7.189525 4.545748 14 6 0 3.519084 6.945288 5.055738 15 6 0 2.407025 8.020742 4.910692 16 6 0 1.047492 7.532781 4.565272 17 6 0 0.103308 8.392302 4.139263 18 6 0 0.339745 9.824178 4.264403 19 6 0 1.628849 10.191338 4.201986 20 6 0 2.656116 9.361245 4.347044 21 6 0 3.043500 7.598261 6.287084 22 6 0 2.260653 6.935971 7.350810 23 6 0 0.956798 5.544708 8.846193 24 6 0 1.298777 6.773332 9.341066 25 6 0 0.947368 7.316160 10.666790 26 6 0 0.338578 6.517219 11.643149 27 6 0 0.005142 7.043002 12.881073 28 6 0 0.283824 8.385919 13.160687 29 6 0 0.897041 9.192515 12.196472 30 6 0 1.225098 8.656917 10.960004 31 6 0 -0.058796 8.935571 14.445031 32 1 0 4.306298 5.565843 0.436143 33 1 0 5.967366 8.828064 2.423257 34 1 0 0.817142 6.480069 4.671915 35 1 0 -0.478105 10.459454 4.598608 36 1 0 3.666278 8.391699 6.688356 37 1 0 0.375627 4.764109 9.314529 38 1 0 0.129736 5.471895 11.442275 39 1 0 -0.465047 6.421866 13.635046 40 1 0 1.111161 10.231509 12.420763 41 1 0 1.700093 9.271259 10.204402 42 1 0 5.297146 8.175408 4.815666 43 1 0 5.570581 6.422158 4.984051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112250 0.000000 3 F 5.953833 5.270190 0.000000 4 O 2.826489 4.942659 4.194626 0.000000 5 H 3.703296 5.101731 4.277243 0.977936 0.000000 6 N 7.602598 7.052752 3.897199 4.840790 4.145922 7 N 5.592666 6.028997 3.900138 2.769931 1.967384 8 N 5.643798 6.201101 2.868574 2.964409 2.541829 9 N 2.567461 5.643258 5.407090 4.190420 5.146711 10 N 9.355783 11.770562 12.387422 11.734195 12.703511 11 C 6.842166 6.555165 4.342332 4.042415 3.195047 12 C 6.908970 6.812647 2.884157 4.267890 3.794779 13 C 4.692576 6.144588 2.742946 2.420913 2.509734 14 C 3.351292 4.913549 2.964288 1.379840 1.912909 15 C 3.667635 3.697909 2.426223 2.479655 2.926355 16 C 3.523851 2.337929 3.592549 2.812047 3.148293 17 C 4.617835 1.340022 3.980750 4.139320 4.371342 18 C 5.543528 2.408859 3.569429 5.052777 5.326689 19 C 5.744550 3.562577 2.348675 4.833860 5.081966 20 C 5.089452 4.065923 1.350424 3.788189 4.037797 21 C 2.868373 4.858454 3.288623 2.400802 3.209482 22 C 1.744174 4.999317 4.712315 2.897176 3.853339 23 C 1.714776 5.954473 7.091466 4.492178 5.400952 24 C 2.544417 6.146468 6.716269 4.925184 5.887643 25 C 3.990230 7.182976 7.785302 6.380154 7.346531 26 C 4.704320 8.089430 9.119763 7.339843 8.292423 27 C 6.080249 9.177598 10.174712 8.674901 9.634583 28 C 6.766689 9.455635 10.072803 9.149872 10.118664 29 C 6.301426 8.704090 8.889778 8.409583 9.369488 30 C 4.984753 7.548706 7.666222 7.024838 7.983353 31 C 8.200715 10.722292 11.340056 10.581034 11.550203 32 H 7.354835 6.835018 5.306949 4.623998 3.686048 33 H 7.408497 7.280967 2.642596 4.951461 4.633569 34 H 2.936993 2.589582 4.465020 2.443226 2.779182 35 H 6.136104 2.692288 4.500851 6.010126 6.339610 36 H 3.746818 5.601275 3.116894 3.330628 4.068870 37 H 2.446052 6.533555 8.118546 5.261446 6.111880 38 H 4.425859 8.117117 9.443321 7.187491 8.107175 39 H 6.780264 9.957333 11.188820 9.467448 10.414284 40 H 7.129252 9.171237 9.043706 9.033763 9.976888 41 H 4.917609 7.102890 6.743052 6.579457 7.510876 42 H 5.280171 6.503236 2.252753 3.356008 3.545015 43 H 4.721297 6.969851 3.798686 2.592770 2.713649 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191558 6.625312 6.143147 0.000000 10 N 15.696498 14.238034 13.665318 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431800 12 C 1.320307 2.198975 1.342515 7.193072 14.599736 13 C 3.609721 2.430432 1.454067 4.890225 12.328703 14 C 4.486778 2.878880 2.439497 3.775194 11.375810 15 C 4.932726 3.739825 3.278187 3.614382 11.002033 16 C 5.573214 4.243718 4.211433 4.033138 11.154391 17 C 6.168703 5.200774 5.147016 4.821834 11.390781 18 C 6.430744 5.864750 5.509541 5.078082 11.243662 19 C 5.634061 5.317234 4.700943 5.040550 11.475511 20 C 4.720121 4.224950 3.485168 4.550514 11.526658 21 C 5.786141 4.343544 3.762439 2.408758 9.953242 22 C 7.089324 5.400159 5.043944 1.299906 8.874803 23 C 9.189634 7.251917 7.174480 2.307116 7.768519 24 C 9.305713 7.567683 7.248335 1.377382 6.864560 25 C 10.635755 8.980243 8.574617 2.458834 5.389678 26 C 11.809485 10.034752 9.735139 3.739946 4.831830 27 C 13.046384 11.337747 10.970665 4.878393 3.509033 28 C 13.225872 11.690125 11.177758 5.072475 2.596079 29 C 12.198203 10.808181 10.191495 4.224910 3.510808 30 C 10.868739 9.434226 8.851290 2.839338 4.834513 31 C 14.589288 13.099450 12.550523 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585213 16.197260 33 H 2.150605 3.226506 2.129980 7.328413 14.507513 34 H 5.889074 4.236610 4.478616 4.134647 11.247759 35 H 7.478879 6.949318 6.586817 5.461119 10.934933 36 H 6.036510 4.890828 4.041387 2.560454 9.708409 37 H 10.047040 8.027627 8.066675 3.349925 7.732136 38 H 11.843429 9.940643 9.778022 4.093645 5.635823 39 H 13.956288 12.175501 11.873814 5.844469 3.485907 40 H 12.524030 11.290470 10.572944 4.860203 3.488904 41 H 10.093026 8.809669 8.125797 2.463763 5.654390 42 H 3.931489 3.305207 2.068721 4.940668 12.118875 43 H 4.149092 2.781712 2.084866 5.093279 12.399494 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617348 1.516418 0.000000 15 C 4.671290 4.121611 2.677686 1.553806 0.000000 16 C 5.078920 5.054112 3.893848 2.587368 1.485177 17 C 5.808364 5.750550 4.987138 3.821166 2.457697 18 C 6.371741 5.878877 5.296744 4.361469 2.818461 19 C 5.794094 4.924888 4.472263 3.852107 2.412326 20 C 4.845215 3.857235 3.147828 2.661542 1.475363 21 C 5.491021 4.794366 2.596849 1.472674 1.574181 22 C 6.620950 6.175798 3.877814 2.617460 2.674384 23 C 8.505671 8.401152 6.079051 4.784818 4.870530 24 C 8.805694 8.377617 6.027105 4.829428 4.734180 25 C 10.207649 9.648536 7.301626 6.183460 5.979941 26 C 11.287380 10.867194 8.477661 7.327540 7.201738 27 C 12.582126 12.060243 9.680664 8.578648 8.381646 28 C 12.898045 12.167763 9.858984 8.844916 8.526650 29 C 11.974362 11.100958 8.875760 7.931912 7.532310 30 C 10.607893 9.796094 7.549409 6.561433 6.196438 31 C 14.299089 13.507587 11.220249 10.243109 9.890440 32 H 1.080202 3.134259 4.461995 4.885001 5.445673 33 H 3.149835 1.080281 2.876448 4.058188 4.417593 34 H 5.159949 5.480441 4.171696 2.768437 2.226750 35 H 7.443089 6.928832 6.316725 5.341896 3.790606 36 H 5.964056 4.894538 2.761019 2.186141 2.209845 37 H 9.275508 9.323652 7.023604 5.725048 5.841748 38 H 11.207807 10.977161 8.574249 7.378782 7.371854 39 H 13.433111 12.999476 10.595727 9.473743 9.323065 40 H 12.410243 11.385729 9.264099 8.416706 7.935233 41 H 9.934276 8.985820 6.838224 5.935285 5.485153 42 H 4.143919 2.666088 1.087416 2.175393 2.895816 43 H 3.893049 3.176951 1.093744 2.118358 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636849 3.726710 4.044284 3.615650 2.649894 22 C 3.096315 4.133893 4.643009 4.572930 3.880845 23 C 4.720905 5.567084 6.299795 6.603899 6.139705 24 C 4.842326 5.577541 5.999993 6.180766 5.786184 25 C 6.106183 6.669267 6.902892 7.108077 6.858672 26 C 7.185420 7.738190 8.085906 8.398503 8.166555 27 C 8.395173 8.845874 9.060568 9.374167 9.232095 28 C 8.671344 9.023232 9.011969 9.237259 9.179289 29 C 7.811054 8.135660 7.976672 8.089808 8.045890 30 C 6.495216 6.917438 6.854008 6.941778 6.802583 31 C 10.039987 10.321350 10.227103 10.456819 10.465242 32 H 5.615903 6.274321 6.965812 6.538006 5.694148 33 H 5.520068 6.125500 6.004347 4.883147 3.866473 34 H 1.082884 2.109482 3.402505 3.827953 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478975 4.380940 4.358138 3.684000 2.728038 37 H 5.538266 6.326241 7.149081 7.560654 7.142143 38 H 7.237589 7.865333 8.396923 8.771674 8.476552 39 H 9.261895 9.714707 10.001618 10.371882 10.229789 40 H 8.306379 8.542933 8.202879 8.235164 8.266148 41 H 5.937001 6.333103 6.118811 6.072941 5.935547 42 H 4.305256 5.242187 5.253395 4.230483 2.932721 43 H 4.676237 5.872496 6.281185 5.509592 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096940 4.721641 3.025051 2.507421 1.400788 27 C 7.281526 5.973490 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209630 4.268498 2.793600 29 C 6.486123 5.516509 4.953225 3.763932 2.421399 30 C 5.124794 4.130413 3.771741 2.484810 1.400264 31 C 8.829763 7.726979 6.623924 5.706903 4.232017 32 H 6.321306 7.339928 9.052543 9.476332 10.909269 33 H 4.999058 6.449847 8.782957 8.594983 9.769446 34 H 2.969140 3.077019 4.280069 4.703078 6.054298 35 H 4.841392 5.243124 6.652492 6.263842 6.981053 36 H 1.085548 2.129266 4.483626 3.906539 4.937326 37 H 4.931063 3.482312 1.080016 2.211309 2.944224 38 H 6.291855 4.839876 2.725615 2.734131 2.161298 39 H 8.227171 6.869160 5.071899 4.655412 3.406644 40 H 6.949097 6.155187 5.896396 4.634514 3.406246 41 H 4.466434 3.729716 4.035393 2.673208 2.145416 42 H 2.752652 4.145293 6.481076 6.199356 7.341289 43 H 3.076890 4.101363 6.080546 6.111891 7.380166 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926647 13.249839 13.639911 12.770322 11.392989 33 H 11.046704 12.169654 12.156914 11.016205 9.767008 34 H 6.987739 8.268404 8.716418 7.998919 6.666720 35 H 8.113800 8.972452 8.842470 7.824557 6.827694 36 H 6.255976 7.319334 7.302883 6.216858 4.927137 37 H 2.915001 4.248628 5.283831 5.309261 4.310817 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599506 9.712798 9.737407 8.652845 7.386901 43 H 8.469148 9.681039 9.932952 9.029721 7.719416 31 32 33 34 35 31 C 0.000000 32 H 15.055167 0.000000 33 H 13.448020 4.165316 0.000000 34 H 10.114867 5.563434 6.090514 0.000000 35 H 9.972466 8.010247 6.995547 4.185516 0.000000 36 H 8.621947 6.890955 4.865850 3.979691 5.081197 37 H 6.626603 9.742623 9.760785 4.969237 7.443502 38 H 4.587934 11.772317 11.255420 6.879441 8.490053 39 H 2.672046 14.060923 13.148002 9.054562 9.897449 40 H 2.673184 13.251735 11.202791 8.614197 7.985226 41 H 4.603185 10.767604 8.885508 6.259293 6.130357 42 H 11.044846 5.193442 2.568809 4.792210 6.214298 43 H 11.292354 4.797412 3.536028 4.764028 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605462 2.255820 0.000000 39 H 8.318929 4.703377 2.462612 0.000000 40 H 6.540185 6.331047 4.957273 4.297940 0.000000 41 H 4.123358 4.781264 4.293427 4.957438 2.486198 42 H 2.492685 7.489866 8.827403 10.679852 8.921184 43 H 3.226471 6.963456 8.497908 10.548389 9.471128 41 42 43 41 H 0.000000 42 H 6.571008 0.000000 43 H 7.095781 1.782416 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): 0.3255871 0.0636694 0.0617263 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 2864.6319242551 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1936. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2324 1562. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1936. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2494 1722. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001699 -0.000000365 -0.000000044 2 9 -0.000000684 -0.000002215 0.000000386 3 9 -0.000001892 0.000001334 -0.000000097 4 8 0.000001170 0.000000741 -0.000000204 5 1 0.000001205 0.000000904 -0.000000193 6 7 -0.000000594 0.000002437 -0.000000372 7 7 0.000000600 0.000001782 -0.000000327 8 7 -0.000000104 0.000002100 -0.000000350 9 7 0.000000219 -0.000000153 -0.000000037 10 7 -0.000000274 -0.000002088 0.000000397 11 6 0.000000306 0.000002000 -0.000000348 12 6 -0.000000736 0.000002539 -0.000000395 13 6 0.000000025 0.000002066 -0.000000309 14 6 0.000000186 0.000001002 -0.000000176 15 6 -0.000000616 0.000000337 -0.000000042 16 6 -0.000000197 -0.000000682 0.000000141 17 6 -0.000000784 -0.000001453 0.000000324 18 6 -0.000002021 -0.000001190 0.000000267 19 6 -0.000002035 -0.000000233 0.000000169 20 6 -0.000001455 0.000000349 0.000000011 21 6 -0.000000105 0.000000659 -0.000000095 22 6 0.000000528 0.000000011 -0.000000080 23 6 0.000001670 -0.000000935 0.000000067 24 6 0.000000842 -0.000000698 0.000000148 25 6 0.000000638 -0.000000997 0.000000123 26 6 0.000001321 -0.000001465 0.000000182 27 6 0.000001085 -0.000001733 0.000000240 28 6 0.000000160 -0.000001544 0.000000294 29 6 -0.000000529 -0.000001131 0.000000232 30 6 -0.000000292 -0.000000823 0.000000173 31 6 -0.000000032 -0.000001927 0.000000179 32 1 0.000000670 0.000001774 -0.000000316 33 1 -0.000001399 0.000002865 -0.000000396 34 1 0.000000528 -0.000000807 0.000000115 35 1 -0.000002320 -0.000001760 0.000000425 36 1 -0.000000602 0.000001044 -0.000000149 37 1 0.000002271 -0.000001368 0.000000105 38 1 0.000002029 -0.000001619 0.000000153 39 1 0.000001620 -0.000002118 0.000000255 40 1 -0.000001230 -0.000000971 0.000000222 41 1 -0.000000806 -0.000000457 0.000000125 42 1 -0.000000667 0.000002291 -0.000000351 43 1 0.000000602 0.000002501 -0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002865 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 0.000000118 RMS 0.000000022 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 72 Trust test= 0.00D+00 RLast= 2.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00196 0.00236 0.00437 0.01061 0.01134 Eigenvalues --- 0.01344 0.01536 0.01567 0.01753 0.01794 Eigenvalues --- 0.01800 0.01895 0.01906 0.02042 0.02084 Eigenvalues --- 0.02099 0.02146 0.02152 0.02183 0.02189 Eigenvalues --- 0.02205 0.02218 0.02237 0.02361 0.02404 Eigenvalues --- 0.02509 0.02515 0.02559 0.02586 0.02646 Eigenvalues --- 0.03134 0.03352 0.04644 0.05334 0.05718 Eigenvalues --- 0.05879 0.06111 0.06522 0.07100 0.07624 Eigenvalues --- 0.08279 0.09041 0.09190 0.10987 0.12730 Eigenvalues --- 0.13086 0.14111 0.15752 0.15892 0.15960 Eigenvalues --- 0.15995 0.16004 0.16008 0.16044 0.16115 Eigenvalues --- 0.16574 0.17233 0.17853 0.20427 0.21012 Eigenvalues --- 0.21989 0.22239 0.22717 0.22919 0.23511 Eigenvalues --- 0.23814 0.24027 0.24341 0.24604 0.24930 Eigenvalues --- 0.25012 0.25286 0.25972 0.26226 0.28061 Eigenvalues --- 0.29390 0.29882 0.30879 0.31545 0.32959 Eigenvalues --- 0.33246 0.33525 0.34368 0.34428 0.34847 Eigenvalues --- 0.35007 0.35133 0.35242 0.35296 0.35399 Eigenvalues --- 0.35429 0.35477 0.35584 0.35699 0.35902 Eigenvalues --- 0.35957 0.36273 0.37181 0.40142 0.42097 Eigenvalues --- 0.42488 0.43575 0.45779 0.46052 0.46252 Eigenvalues --- 0.46722 0.47760 0.48487 0.48891 0.49358 Eigenvalues --- 0.50406 0.50985 0.51980 0.52393 0.53819 Eigenvalues --- 0.54832 0.55874 0.56905 0.58761 0.61662 Eigenvalues --- 0.64931 0.67217 1.29843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-3.85168789D-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= 1.95576294D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 -0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 -0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 -0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 -0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 -0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 -0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 -0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 -0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 -0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 -0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 -0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 -0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A26 2.03695 -0.00000 0.00000 -0.00000 -0.00000 2.03695 A27 2.14564 0.00000 0.00000 -0.00000 -0.00000 2.14564 A28 1.94359 0.00000 0.00000 0.00000 0.00000 1.94359 A29 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A30 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A31 2.10126 0.00000 0.00000 0.00000 0.00000 2.10126 A32 2.08428 -0.00000 0.00000 0.00000 0.00000 2.08428 A33 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11204 0.00000 0.00000 -0.00000 -0.00000 2.11204 A35 2.07474 -0.00000 0.00000 -0.00000 -0.00000 2.07474 A36 2.07906 0.00000 0.00000 0.00000 0.00000 2.07906 A37 2.00525 -0.00000 0.00000 0.00000 0.00000 2.00525 A38 2.06947 0.00000 0.00000 -0.00000 -0.00000 2.06947 A39 2.18534 0.00000 0.00000 -0.00000 -0.00000 2.18534 A40 2.17335 -0.00000 0.00000 -0.00000 -0.00000 2.17335 A41 2.06390 0.00000 0.00000 -0.00000 -0.00000 2.06390 A42 2.13774 -0.00000 0.00000 -0.00000 -0.00000 2.13774 A43 2.07011 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 2.09928 A63 2.07689 0.00000 0.00000 -0.00000 -0.00000 2.07689 A64 2.08816 -0.00000 0.00000 -0.00000 -0.00000 2.08816 A65 2.10397 0.00000 0.00000 0.00000 0.00000 2.10397 A66 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A67 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A68 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A69 2.09393 -0.00000 0.00000 0.00000 0.00000 2.09393 A70 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A71 2.09044 -0.00000 0.00000 0.00000 0.00000 2.09044 A72 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A73 2.10547 -0.00000 0.00000 -0.00000 -0.00000 2.10547 A74 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A75 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A76 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 A77 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D2 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D3 -0.01220 -0.00000 0.00000 0.00000 0.00000 -0.01220 D4 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D41 2.45540 0.00000 0.00000 -0.00000 -0.00000 2.45540 D42 -0.06254 0.00000 0.00000 0.00000 0.00000 -0.06254 D43 0.07343 0.00000 0.00000 -0.00000 -0.00000 0.07343 D44 2.66170 -0.00000 0.00000 -0.00000 -0.00000 2.66170 D45 -2.38733 0.00000 0.00000 -0.00000 -0.00000 -2.38733 D46 0.20094 -0.00000 0.00000 -0.00000 -0.00000 0.20094 D47 -2.88944 -0.00000 0.00000 0.00000 0.00000 -2.88943 D48 0.26670 -0.00000 0.00000 0.00000 0.00000 0.26670 D49 -0.30208 -0.00000 0.00000 0.00000 0.00000 -0.30208 D50 2.85406 -0.00000 0.00000 0.00000 0.00000 2.85406 D51 2.27139 0.00000 0.00000 0.00000 0.00000 2.27139 D52 -0.85566 0.00000 0.00000 0.00000 0.00000 -0.85566 D53 0.10088 -0.00000 0.00000 -0.00000 -0.00000 0.10088 D54 3.08463 -0.00000 0.00000 -0.00000 -0.00000 3.08463 D55 -2.44611 0.00000 0.00000 -0.00000 -0.00000 -2.44612 D56 0.53763 -0.00000 0.00000 -0.00000 -0.00000 0.53763 D57 1.27399 0.00000 0.00000 -0.00000 -0.00000 1.27399 D58 -2.02545 -0.00000 0.00000 -0.00000 -0.00000 -2.02545 D59 -0.19238 0.00000 0.00000 -0.00000 -0.00000 -0.19238 D60 -2.54930 -0.00000 0.00000 -0.00000 -0.00000 -2.54930 D61 2.32753 0.00000 0.00000 0.00000 0.00000 2.32753 D62 -0.02939 0.00000 0.00000 0.00000 0.00000 -0.02939 D63 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D64 -0.20508 -0.00000 0.00000 -0.00000 -0.00000 -0.20508 D65 -0.01840 -0.00000 0.00000 -0.00000 -0.00000 -0.01840 D66 2.92186 0.00000 0.00000 -0.00000 -0.00000 2.92186 D67 -2.82269 -0.00000 0.00000 -0.00000 -0.00000 -2.82269 D68 0.53623 0.00000 0.00000 -0.00000 -0.00000 0.53623 D69 0.51590 -0.00000 0.00000 -0.00000 -0.00000 0.51590 D70 -2.40836 -0.00000 0.00000 -0.00000 -0.00000 -2.40836 D71 -0.28212 0.00000 0.00000 0.00000 0.00000 -0.28212 D72 2.62557 0.00000 0.00000 0.00000 0.00000 2.62557 D73 2.72193 -0.00000 0.00000 0.00000 0.00000 2.72193 D74 -0.25477 0.00000 0.00000 0.00000 0.00000 -0.25477 D75 -0.14305 0.00000 0.00000 0.00000 0.00000 -0.14304 D76 2.98585 0.00000 0.00000 0.00000 0.00000 2.98585 D77 1.17345 0.00000 0.00000 0.00000 0.00000 1.17346 D78 -1.98084 0.00000 0.00000 0.00000 0.00000 -1.98083 D79 -2.75551 0.00000 0.00000 0.00000 0.00000 -2.75551 D80 0.37338 0.00000 0.00000 0.00000 0.00000 0.37338 D81 0.01167 0.00000 0.00000 -0.00000 -0.00000 0.01167 D82 -3.13820 -0.00000 0.00000 -0.00000 -0.00000 -3.13821 D83 -3.12472 0.00000 0.00000 -0.00000 -0.00000 -3.12472 D84 0.00859 -0.00000 0.00000 -0.00000 -0.00000 0.00859 D85 -3.00741 -0.00000 0.00000 -0.00000 -0.00000 -3.00742 D86 0.13488 -0.00000 0.00000 -0.00000 -0.00000 0.13488 D87 0.14281 -0.00000 0.00000 -0.00000 -0.00000 0.14281 D88 -2.99808 0.00000 0.00000 -0.00000 -0.00000 -2.99808 D89 -3.13341 0.00000 0.00000 0.00000 0.00000 -3.13341 D90 0.01836 0.00000 0.00000 -0.00000 -0.00000 0.01836 D91 0.00748 0.00000 0.00000 -0.00000 -0.00000 0.00748 D92 -3.12393 -0.00000 0.00000 -0.00000 -0.00000 -3.12393 D93 3.13492 -0.00000 0.00000 -0.00000 -0.00000 3.13492 D94 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 0.00000 0.00000 0.00000 -0.00599 D96 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00336 -0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.919176D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582905 5.331200 7.264149 2 9 0 -1.126003 7.964905 3.820233 3 9 0 3.877085 9.621371 3.832051 4 8 0 3.100072 5.639932 4.899425 5 1 0 3.275084 5.388971 3.970583 6 7 0 5.296552 7.400562 0.961289 7 7 0 4.416019 5.999749 2.488754 8 7 0 4.967716 7.072062 3.097028 9 7 0 2.037252 7.549117 8.475044 10 7 0 -0.334701 9.377319 15.478915 11 6 0 4.635385 6.244801 1.209158 12 6 0 5.483604 7.895716 2.170853 13 6 0 4.926134 7.189523 4.545747 14 6 0 3.519086 6.945287 5.055738 15 6 0 2.407027 8.020741 4.910695 16 6 0 1.047494 7.532780 4.565276 17 6 0 0.103309 8.392300 4.139266 18 6 0 0.339747 9.824176 4.264403 19 6 0 1.628850 10.191337 4.201986 20 6 0 2.656118 9.361244 4.347045 21 6 0 3.043504 7.598260 6.287086 22 6 0 2.260658 6.935969 7.350812 23 6 0 0.956805 5.544705 8.846195 24 6 0 1.298781 6.773331 9.341068 25 6 0 0.947369 7.316159 10.666790 26 6 0 0.338576 6.517220 11.643147 27 6 0 0.005137 7.043004 12.881071 28 6 0 0.283820 8.385921 13.160685 29 6 0 0.897040 9.192516 12.196471 30 6 0 1.225100 8.656917 10.960004 31 6 0 -0.058802 8.935574 14.445027 32 1 0 4.306284 5.565852 0.436139 33 1 0 5.967371 8.828062 2.423256 34 1 0 0.817143 6.480068 4.671922 35 1 0 -0.478103 10.459454 4.598607 36 1 0 3.666282 8.391697 6.688357 37 1 0 0.375636 4.764105 9.314532 38 1 0 0.129733 5.471896 11.442274 39 1 0 -0.465055 6.421869 13.635042 40 1 0 1.111160 10.231509 12.420763 41 1 0 1.700097 9.271258 10.204403 42 1 0 5.297149 8.175406 4.815665 43 1 0 5.570582 6.422155 4.984047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112254 0.000000 3 F 5.953833 5.270191 0.000000 4 O 2.826488 4.942658 4.194626 0.000000 5 H 3.703294 5.101726 4.277243 0.977936 0.000000 6 N 7.602597 7.052749 3.897198 4.840791 4.145924 7 N 5.592664 6.028987 3.900133 2.769930 1.967383 8 N 5.643797 6.201097 2.868572 2.964409 2.541830 9 N 2.567460 5.643255 5.407088 4.190420 5.146710 10 N 9.355783 11.770554 12.387419 11.734195 12.703510 11 C 6.842164 6.555155 4.342327 4.042415 3.195048 12 C 6.908970 6.812647 2.884158 4.267891 3.794781 13 C 4.692574 6.144587 2.742945 2.420913 2.509735 14 C 3.351291 4.913548 2.964287 1.379840 1.912909 15 C 3.667636 3.697909 2.426223 2.479655 2.926354 16 C 3.523852 2.337929 3.592550 2.812047 3.148291 17 C 4.617839 1.340022 3.980751 4.139319 4.371338 18 C 5.543533 2.408859 3.569429 5.052776 5.326686 19 C 5.744553 3.562577 2.348675 4.833860 5.081964 20 C 5.089453 4.065924 1.350424 3.788189 4.037796 21 C 2.868373 4.858454 3.288622 2.400802 3.209482 22 C 1.744174 4.999317 4.712314 2.897176 3.853338 23 C 1.714776 5.954473 7.091465 4.492178 5.400951 24 C 2.544417 6.146466 6.716268 4.925184 5.887642 25 C 3.990230 7.182972 7.785300 6.380154 7.346530 26 C 4.704320 8.089424 9.119761 7.339843 8.292423 27 C 6.080249 9.177590 10.174710 8.674901 9.634582 28 C 6.766689 9.455628 10.072801 9.149872 10.118664 29 C 6.301426 8.704085 8.889776 8.409583 9.369487 30 C 4.984753 7.548702 7.666219 7.024837 7.983353 31 C 8.200715 10.722284 11.340053 10.581034 11.550203 32 H 7.354833 6.835005 5.306944 4.623997 3.686048 33 H 7.408497 7.280971 2.642600 4.951463 4.633571 34 H 2.936994 2.589581 4.465020 2.443226 2.779180 35 H 6.136111 2.692288 4.500850 6.010126 6.339608 36 H 3.746818 5.601276 3.116892 3.330628 4.068869 37 H 2.446052 6.533557 8.118546 5.261445 6.111878 38 H 4.425859 8.117109 9.443319 7.187491 8.107174 39 H 6.780264 9.957324 11.188818 9.467448 10.414283 40 H 7.129252 9.171233 9.043704 9.033763 9.976887 41 H 4.917609 7.102889 6.743050 6.579456 7.510875 42 H 5.280170 6.503236 2.252752 3.356008 3.545015 43 H 4.721294 6.969849 3.798685 2.592769 2.713649 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191558 6.625310 6.143147 0.000000 10 N 15.696498 14.238033 13.665319 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825895 15.431798 12 C 1.320307 2.198975 1.342515 7.193073 14.599738 13 C 3.609721 2.430432 1.454067 4.890227 12.328706 14 C 4.486778 2.878878 2.439497 3.775194 11.375810 15 C 4.932726 3.739820 3.278186 3.614381 11.002030 16 C 5.573213 4.243711 4.211431 4.033134 11.154385 17 C 6.168699 5.200765 5.147013 4.821832 11.390775 18 C 6.430738 5.864740 5.509537 5.078082 11.243658 19 C 5.634055 5.317226 4.700939 5.040550 11.475508 20 C 4.720118 4.224943 3.485166 4.550513 11.526655 21 C 5.786141 4.343542 3.762439 2.408758 9.953243 22 C 7.089324 5.400157 5.043943 1.299906 8.874803 23 C 9.189633 7.251915 7.174479 2.307116 7.768519 24 C 9.305713 7.567681 7.248335 1.377382 6.864560 25 C 10.635754 8.980241 8.574618 2.458834 5.389678 26 C 11.809485 10.034751 9.735140 3.739946 4.831830 27 C 13.046384 11.337747 10.970667 4.878393 3.509033 28 C 13.225872 11.690124 11.177759 5.072475 2.596079 29 C 12.198202 10.808179 10.191496 4.224910 3.510808 30 C 10.868738 9.434224 8.851290 2.839338 4.834512 31 C 14.589287 13.099449 12.550524 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585210 16.197256 33 H 2.150605 3.226506 2.129980 7.328415 14.507516 34 H 5.889075 4.236606 4.478616 4.134642 11.247751 35 H 7.478873 6.949308 6.586813 5.461121 10.934929 36 H 6.036509 4.890827 4.041387 2.560455 9.708410 37 H 10.047040 8.027625 8.066674 3.349925 7.732136 38 H 11.843429 9.940643 9.778023 4.093645 5.635823 39 H 13.956289 12.175500 11.873816 5.844469 3.485906 40 H 12.524029 11.290468 10.572944 4.860203 3.488904 41 H 10.093025 8.809667 8.125796 2.463762 5.654390 42 H 3.931489 3.305206 2.068721 4.940670 12.118879 43 H 4.149092 2.781713 2.084866 5.093282 12.399500 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066077 3.617349 1.516418 0.000000 15 C 4.671286 4.121612 2.677687 1.553806 0.000000 16 C 5.078915 5.054113 3.893848 2.587367 1.485177 17 C 5.808355 5.750549 4.987137 3.821165 2.457697 18 C 6.371731 5.878876 5.296744 4.361470 2.818461 19 C 5.794085 4.924886 4.472263 3.852107 2.412326 20 C 4.845209 3.857235 3.147828 2.661542 1.475362 21 C 5.491019 4.794366 2.596849 1.472674 1.574181 22 C 6.620948 6.175798 3.877814 2.617459 2.674384 23 C 8.505670 8.401152 6.079050 4.784817 4.870530 24 C 8.805693 8.377618 6.027106 4.829428 4.734179 25 C 10.207647 9.648537 7.301628 6.183460 5.979939 26 C 11.287379 10.867196 8.477664 7.327540 7.201735 27 C 12.582125 12.060244 9.680666 8.578649 8.381643 28 C 12.898043 12.167764 9.858986 8.844916 8.526647 29 C 11.974360 11.100959 8.875762 7.931912 7.532308 30 C 10.607891 9.796095 7.549410 6.561433 6.196436 31 C 14.299087 13.507588 11.220251 10.243109 9.890437 32 H 1.080202 3.134259 4.461995 4.884999 5.445668 33 H 3.149835 1.080281 2.876447 4.058189 4.417597 34 H 5.159947 5.480444 4.171696 2.768436 2.226750 35 H 7.443079 6.928831 6.316725 5.341897 3.790606 36 H 5.964054 4.894538 2.761019 2.186141 2.209845 37 H 9.275506 9.323652 7.023603 5.725047 5.841748 38 H 11.207807 10.977162 8.574251 7.378782 7.371852 39 H 13.433110 12.999478 10.595731 9.473743 9.323062 40 H 12.410241 11.385730 9.264101 8.416706 7.935231 41 H 9.934273 8.985820 6.838225 5.935285 5.485152 42 H 4.143919 2.666088 1.087416 2.175393 2.895817 43 H 3.893050 3.176950 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359607 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636848 3.726711 4.044286 3.615652 2.649894 22 C 3.096314 4.133894 4.643012 4.572932 3.880845 23 C 4.720904 5.567085 6.299798 6.603902 6.139705 24 C 4.842323 5.577540 5.999994 6.180767 5.786183 25 C 6.106179 6.669264 6.902891 7.108077 6.858671 26 C 7.185415 7.738186 8.085903 8.398502 8.166553 27 C 8.395167 8.845868 9.060565 9.374165 9.232092 28 C 8.671338 9.023227 9.011966 9.237257 9.179286 29 C 7.811050 8.135657 7.976671 8.089807 8.045888 30 C 6.495212 6.917435 6.854008 6.941777 6.802582 31 C 10.039981 10.321344 10.227100 10.456817 10.465239 32 H 5.615896 6.274309 6.965798 6.537994 5.694140 33 H 5.520072 6.125504 6.004350 4.883150 3.866477 34 H 1.082884 2.109482 3.402504 3.827953 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380941 4.358140 3.684002 2.728038 37 H 5.538266 6.326243 7.149085 7.560657 7.142143 38 H 7.237584 7.865328 8.396920 8.771673 8.476551 39 H 9.261889 9.714701 10.001614 10.371880 10.229787 40 H 8.306375 8.542929 8.202878 8.235163 8.266146 41 H 5.936998 6.333102 6.118813 6.072943 5.935546 42 H 4.305256 5.242187 5.253396 4.230484 2.932722 43 H 4.676236 5.872495 6.281184 5.509592 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096940 4.721641 3.025051 2.507421 1.400788 27 C 7.281526 5.973491 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209630 4.268498 2.793600 29 C 6.486123 5.516509 4.953226 3.763932 2.421399 30 C 5.124794 4.130413 3.771741 2.484810 1.400264 31 C 8.829764 7.726979 6.623924 5.706902 4.232017 32 H 6.321303 7.339926 9.052541 9.476330 10.909266 33 H 4.999059 6.449849 8.782958 8.594985 9.769448 34 H 2.969139 3.077017 4.280066 4.703073 6.054291 35 H 4.841395 5.243128 6.652498 6.263845 6.981054 36 H 1.085548 2.129266 4.483626 3.906539 4.937328 37 H 4.931063 3.482312 1.080016 2.211309 2.944224 38 H 6.291855 4.839877 2.725614 2.734131 2.161298 39 H 8.227171 6.869160 5.071899 4.655412 3.406644 40 H 6.949097 6.155187 5.896396 4.634514 3.406246 41 H 4.466434 3.729716 4.035394 2.673208 2.145416 42 H 2.752652 4.145293 6.481076 6.199357 7.341291 43 H 3.076891 4.101364 6.080546 6.111893 7.380170 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926644 13.249836 13.639907 12.770319 11.392985 33 H 11.046707 12.169657 12.156917 11.016207 9.767011 34 H 6.987732 8.268396 8.716410 7.998912 6.666714 35 H 8.113799 8.972450 8.842468 7.824557 6.827695 36 H 6.255977 7.319335 7.302884 6.216859 4.927138 37 H 2.915001 4.248628 5.283831 5.309261 4.310818 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395477 2.149288 1.083499 42 H 8.599509 9.712800 9.737409 8.652847 7.386903 43 H 8.469153 9.681044 9.932957 9.029726 7.719420 31 32 33 34 35 31 C 0.000000 32 H 15.055164 0.000000 33 H 13.448023 4.165316 0.000000 34 H 10.114859 5.563430 6.090518 0.000000 35 H 9.972463 8.010233 6.995550 4.185516 0.000000 36 H 8.621949 6.890953 4.865851 3.979689 5.081201 37 H 6.626603 9.742621 9.760786 4.969234 7.443508 38 H 4.587934 11.772315 11.255423 6.879433 8.490051 39 H 2.672046 14.060920 13.148004 9.054554 9.897446 40 H 2.673183 13.251731 11.202793 8.614191 7.985226 41 H 4.603185 10.767600 8.885510 6.259288 6.130360 42 H 11.044849 5.193441 2.568809 4.792211 6.214300 43 H 11.292360 4.797413 3.536026 4.764027 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605464 2.255819 0.000000 39 H 8.318931 4.703376 2.462612 0.000000 40 H 6.540186 6.331048 4.957273 4.297940 0.000000 41 H 4.123359 4.781264 4.293427 4.957438 2.486198 42 H 2.492686 7.489865 8.827406 10.679855 8.921186 43 H 3.226473 6.963455 8.497913 10.548395 9.471133 41 42 43 41 H 0.000000 42 H 6.571009 0.000000 43 H 7.095784 1.782416 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): 0.3255874 0.0636694 0.0617263 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 2864.6322003662 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 570. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2326 1842. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 3293 2688. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001634 -0.000000342 0.000000002 2 9 -0.000000684 -0.000002208 0.000000373 3 9 -0.000001900 0.000001340 -0.000000075 4 8 0.000001165 0.000000747 -0.000000205 5 1 0.000001216 0.000000909 -0.000000191 6 7 -0.000000577 0.000002468 -0.000000369 7 7 0.000000715 0.000001763 -0.000000347 8 7 -0.000000103 0.000002165 -0.000000386 9 7 0.000000322 -0.000000149 -0.000000078 10 7 -0.000000235 -0.000002110 0.000000385 11 6 0.000000315 0.000001915 -0.000000333 12 6 -0.000000834 0.000002556 -0.000000364 13 6 0.000000010 0.000002045 -0.000000335 14 6 0.000000184 0.000001027 -0.000000157 15 6 -0.000000628 0.000000312 -0.000000030 16 6 -0.000000173 -0.000000671 0.000000138 17 6 -0.000000805 -0.000001490 0.000000295 18 6 -0.000002020 -0.000001174 0.000000303 19 6 -0.000002041 -0.000000197 0.000000163 20 6 -0.000001439 0.000000323 -0.000000010 21 6 -0.000000094 0.000000650 -0.000000051 22 6 0.000000509 0.000000049 -0.000000074 23 6 0.000001634 -0.000000991 0.000000017 24 6 0.000000845 -0.000000725 0.000000124 25 6 0.000000633 -0.000000999 0.000000125 26 6 0.000001295 -0.000001517 0.000000248 27 6 0.000001147 -0.000001643 0.000000289 28 6 0.000000159 -0.000001545 0.000000327 29 6 -0.000000601 -0.000001167 0.000000294 30 6 -0.000000308 -0.000000738 0.000000180 31 6 -0.000000043 -0.000001943 0.000000108 32 1 0.000000700 0.000001752 -0.000000332 33 1 -0.000001426 0.000002874 -0.000000401 34 1 0.000000525 -0.000000819 0.000000100 35 1 -0.000002322 -0.000001755 0.000000429 36 1 -0.000000613 0.000001043 -0.000000158 37 1 0.000002265 -0.000001364 0.000000113 38 1 0.000002062 -0.000001635 0.000000154 39 1 0.000001664 -0.000002134 0.000000244 40 1 -0.000001248 -0.000000975 0.000000193 41 1 -0.000000830 -0.000000446 0.000000086 42 1 -0.000000670 0.000002293 -0.000000349 43 1 0.000000595 0.000002507 -0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002874 RMS 0.000001103 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 0.000000060 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 73 Trust test= 0.00D+00 RLast= 1.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00129 0.00235 0.00447 0.01068 0.01140 Eigenvalues --- 0.01356 0.01543 0.01570 0.01751 0.01796 Eigenvalues --- 0.01805 0.01900 0.01912 0.02049 0.02086 Eigenvalues --- 0.02101 0.02146 0.02152 0.02182 0.02189 Eigenvalues --- 0.02205 0.02218 0.02239 0.02367 0.02407 Eigenvalues --- 0.02509 0.02521 0.02559 0.02586 0.02645 Eigenvalues --- 0.03132 0.03375 0.04635 0.05341 0.05720 Eigenvalues --- 0.05877 0.06162 0.06543 0.07115 0.07642 Eigenvalues --- 0.08288 0.09057 0.09205 0.11047 0.12696 Eigenvalues --- 0.13108 0.14373 0.15753 0.15895 0.15963 Eigenvalues --- 0.15996 0.16004 0.16008 0.16049 0.16116 Eigenvalues --- 0.16595 0.17329 0.17857 0.20439 0.21017 Eigenvalues --- 0.21992 0.22265 0.22722 0.22927 0.23518 Eigenvalues --- 0.23817 0.24033 0.24339 0.24610 0.24941 Eigenvalues --- 0.25012 0.25307 0.25985 0.26280 0.28147 Eigenvalues --- 0.29403 0.29919 0.31001 0.31584 0.32984 Eigenvalues --- 0.33284 0.33577 0.34373 0.34434 0.34844 Eigenvalues --- 0.35010 0.35133 0.35244 0.35298 0.35399 Eigenvalues --- 0.35430 0.35479 0.35583 0.35700 0.35903 Eigenvalues --- 0.35961 0.36283 0.37284 0.40199 0.42108 Eigenvalues --- 0.42488 0.43575 0.45781 0.46082 0.46323 Eigenvalues --- 0.46784 0.47766 0.48489 0.48964 0.49462 Eigenvalues --- 0.50523 0.51032 0.51990 0.52397 0.53900 Eigenvalues --- 0.54856 0.55890 0.56926 0.58770 0.61700 Eigenvalues --- 0.64968 0.67331 1.29871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-8.30474466D-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: 0.07247 0.92753 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 -0.00000 0.00000 -0.00000 3.24046 R3 2.53227 0.00000 -0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 0.00000 0.00000 -0.00000 0.00000 2.55942 R8 2.49502 0.00000 -0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 -0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 -0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 0.00000 2.45647 R14 2.60288 0.00000 -0.00000 0.00000 -0.00000 2.60288 R15 2.18766 0.00000 -0.00000 0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 -0.00000 0.00000 2.04129 R17 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R18 2.86562 0.00000 -0.00000 0.00000 0.00000 2.86562 R19 2.05492 -0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 -0.00000 -0.00000 0.00000 -0.00000 2.93627 R22 2.78295 -0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 -0.00000 0.00000 0.00000 2.97477 R26 2.54359 -0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 -0.00000 0.00000 0.00000 2.53568 R30 2.05637 0.00000 -0.00000 0.00000 0.00000 2.05637 R31 2.51083 -0.00000 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0.00000 0.01836 D91 0.00748 -0.00000 0.00000 0.00000 0.00000 0.00748 D92 -3.12393 0.00000 0.00000 0.00000 0.00000 -3.12393 D93 3.13492 0.00000 0.00000 0.00000 0.00000 3.13492 D94 -0.00544 0.00000 0.00000 -0.00000 -0.00000 -0.00544 D95 -0.00599 0.00000 -0.00000 -0.00000 -0.00000 -0.00599 D96 3.13684 0.00000 -0.00000 -0.00000 -0.00000 3.13684 D97 -0.00384 0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12770 -0.00000 -0.00000 -0.00000 -0.00000 3.12770 D100 -0.00897 -0.00000 -0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 -0.00000 0.00000 -0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D103 3.13534 -0.00000 -0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 0.00000 -0.00000 -0.00000 -0.00000 -0.00336 D105 0.00283 -0.00000 0.00000 -0.00000 0.00000 0.00283 D106 -3.14003 -0.00000 0.00000 -0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 -0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 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=-6.573381D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582899 5.331202 7.264147 2 9 0 -1.126003 7.964908 3.820228 3 9 0 3.877086 9.621371 3.832051 4 8 0 3.100070 5.639933 4.899425 5 1 0 3.275084 5.388971 3.970583 6 7 0 5.296554 7.400560 0.961290 7 7 0 4.416023 5.999746 2.488756 8 7 0 4.967717 7.072061 3.097030 9 7 0 2.037251 7.549117 8.475043 10 7 0 -0.334695 9.377316 15.478918 11 6 0 4.635389 6.244797 1.209160 12 6 0 5.483604 7.895715 2.170854 13 6 0 4.926133 7.189523 4.545748 14 6 0 3.519085 6.945287 5.055738 15 6 0 2.407026 8.020742 4.910693 16 6 0 1.047493 7.532782 4.565273 17 6 0 0.103309 8.392303 4.139263 18 6 0 0.339747 9.824178 4.264400 19 6 0 1.628851 10.191339 4.201984 20 6 0 2.656118 9.361245 4.347044 21 6 0 3.043501 7.598261 6.287085 22 6 0 2.260654 6.935970 7.350811 23 6 0 0.956800 5.544707 8.846194 24 6 0 1.298778 6.773332 9.341067 25 6 0 0.947368 7.316160 10.666790 26 6 0 0.338581 6.517218 11.643150 27 6 0 0.005143 7.043001 12.881073 28 6 0 0.283822 8.385920 13.160687 29 6 0 0.897037 9.192516 12.196471 30 6 0 1.225095 8.656918 10.960003 31 6 0 -0.058798 8.935571 14.445030 32 1 0 4.306291 5.565847 0.436141 33 1 0 5.967368 8.828062 2.423257 34 1 0 0.817142 6.480070 4.671919 35 1 0 -0.478103 10.459456 4.598603 36 1 0 3.666280 8.391698 6.688357 37 1 0 0.375630 4.764108 9.314531 38 1 0 0.129741 5.471894 11.442277 39 1 0 -0.465044 6.421865 13.635047 40 1 0 1.111154 10.231510 12.420761 41 1 0 1.700088 9.271260 10.204400 42 1 0 5.297148 8.175406 4.815666 43 1 0 5.570581 6.422155 4.984050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112253 0.000000 3 F 5.953833 5.270191 0.000000 4 O 2.826488 4.942658 4.194626 0.000000 5 H 3.703294 5.101728 4.277243 0.977936 0.000000 6 N 7.602597 7.052748 3.897199 4.840790 4.145923 7 N 5.592664 6.028991 3.900136 2.769931 1.967383 8 N 5.643797 6.201098 2.868573 2.964409 2.541829 9 N 2.567460 5.643258 5.407089 4.190420 5.146710 10 N 9.355783 11.770561 12.387420 11.734195 12.703510 11 C 6.842165 6.555158 4.342330 4.042415 3.195047 12 C 6.908969 6.812645 2.884157 4.267890 3.794780 13 C 4.692575 6.144587 2.742945 2.420913 2.509734 14 C 3.351291 4.913548 2.964287 1.379840 1.912909 15 C 3.667636 3.697909 2.426223 2.479655 2.926354 16 C 3.523852 2.337929 3.592550 2.812047 3.148292 17 C 4.617838 1.340022 3.980751 4.139319 4.371339 18 C 5.543532 2.408859 3.569429 5.052776 5.326687 19 C 5.744552 3.562577 2.348675 4.833860 5.081965 20 C 5.089453 4.065924 1.350424 3.788189 4.037797 21 C 2.868373 4.858455 3.288622 2.400802 3.209482 22 C 1.744174 4.999318 4.712314 2.897176 3.853338 23 C 1.714776 5.954475 7.091465 4.492178 5.400951 24 C 2.544417 6.146469 6.716268 4.925183 5.887643 25 C 3.990230 7.182976 7.785300 6.380154 7.346530 26 C 4.704320 8.089432 9.119761 7.339842 8.292422 27 C 6.080249 9.177599 10.174711 8.674900 9.634582 28 C 6.766689 9.455634 10.072801 9.149871 10.118664 29 C 6.301426 8.704088 8.889777 8.409583 9.369488 30 C 4.984753 7.548704 7.666220 7.024838 7.983353 31 C 8.200715 10.722291 11.340054 10.581033 11.550203 32 H 7.354834 6.835009 5.306948 4.623997 3.686048 33 H 7.408496 7.280967 2.642597 4.951462 4.633569 34 H 2.936993 2.589581 4.465020 2.443226 2.779181 35 H 6.136110 2.692288 4.500850 6.010126 6.339609 36 H 3.746818 5.601276 3.116892 3.330628 4.068869 37 H 2.446052 6.533558 8.118545 5.261445 6.111879 38 H 4.425859 8.117120 9.443320 7.187489 8.107173 39 H 6.780264 9.957335 11.188818 9.467447 10.414283 40 H 7.129252 9.171234 9.043705 9.033763 9.976888 41 H 4.917609 7.102887 6.743051 6.579457 7.510876 42 H 5.280170 6.503236 2.252752 3.356008 3.545015 43 H 4.721295 6.969850 3.798685 2.592769 2.713649 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191558 6.625311 6.143146 0.000000 10 N 15.696498 14.238034 13.665319 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825895 15.431798 12 C 1.320307 2.198975 1.342515 7.193072 14.599737 13 C 3.609721 2.430432 1.454067 4.890226 12.328704 14 C 4.486778 2.878879 2.439497 3.775194 11.375810 15 C 4.932725 3.739822 3.278186 3.614382 11.002032 16 C 5.573212 4.243715 4.211432 4.033136 11.154389 17 C 6.168699 5.200769 5.147013 4.821834 11.390781 18 C 6.430738 5.864743 5.509538 5.078084 11.243664 19 C 5.634056 5.317229 4.700940 5.040552 11.475512 20 C 4.720118 4.224947 3.485167 4.550514 11.526657 21 C 5.786141 4.343543 3.762439 2.408758 9.953243 22 C 7.089324 5.400158 5.043943 1.299906 8.874803 23 C 9.189633 7.251916 7.174479 2.307116 7.768519 24 C 9.305712 7.567682 7.248334 1.377382 6.864560 25 C 10.635754 8.980242 8.574617 2.458834 5.389678 26 C 11.809484 10.034751 9.735138 3.739946 4.831830 27 C 13.046383 11.337746 10.970665 4.878393 3.509033 28 C 13.225872 11.690124 11.177758 5.072475 2.596079 29 C 12.198203 10.808181 10.191496 4.224911 3.510808 30 C 10.868739 9.434225 8.851290 2.839339 4.834512 31 C 14.589287 13.099449 12.550523 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585211 16.197258 33 H 2.150605 3.226506 2.129980 7.328414 14.507514 34 H 5.889074 4.236609 4.478616 4.134644 11.247755 35 H 7.478873 6.949312 6.586814 5.461123 10.934937 36 H 6.036509 4.890827 4.041387 2.560455 9.708410 37 H 10.047039 8.027625 8.066674 3.349925 7.732136 38 H 11.843428 9.940642 9.778021 4.093644 5.635823 39 H 13.956288 12.175500 11.873814 5.844468 3.485906 40 H 12.524030 11.290470 10.572945 4.860203 3.488904 41 H 10.093026 8.809669 8.125798 2.463763 5.654390 42 H 3.931489 3.305207 2.068721 4.940669 12.118877 43 H 4.149092 2.781712 2.084866 5.093280 12.399497 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066077 3.617348 1.516418 0.000000 15 C 4.671288 4.121611 2.677687 1.553806 0.000000 16 C 5.078917 5.054111 3.893848 2.587367 1.485177 17 C 5.808358 5.750548 4.987137 3.821165 2.457697 18 C 6.371734 5.878874 5.296744 4.361470 2.818461 19 C 5.794088 4.924885 4.472263 3.852107 2.412326 20 C 4.845212 3.857234 3.147828 2.661542 1.475362 21 C 5.491019 4.794366 2.596849 1.472674 1.574181 22 C 6.620949 6.175797 3.877814 2.617459 2.674384 23 C 8.505670 8.401152 6.079050 4.784817 4.870530 24 C 8.805693 8.377617 6.027105 4.829428 4.734180 25 C 10.207648 9.648536 7.301627 6.183460 5.979940 26 C 11.287379 10.867194 8.477661 7.327540 7.201737 27 C 12.582125 12.060243 9.680664 8.578648 8.381645 28 C 12.898044 12.167763 9.858985 8.844916 8.526649 29 C 11.974361 11.100959 8.875762 7.931912 7.532309 30 C 10.607892 9.796095 7.549410 6.561434 6.196437 31 C 14.299088 13.507588 11.220250 10.243109 9.890439 32 H 1.080202 3.134259 4.461995 4.885000 5.445670 33 H 3.149835 1.080281 2.876448 4.058188 4.417594 34 H 5.159948 5.480442 4.171696 2.768436 2.226750 35 H 7.443082 6.928829 6.316725 5.341897 3.790606 36 H 5.964055 4.894537 2.761019 2.186141 2.209845 37 H 9.275507 9.323652 7.023603 5.725047 5.841748 38 H 11.207806 10.977160 8.574248 7.378781 7.371854 39 H 13.433110 12.999476 10.595727 9.473742 9.323065 40 H 12.410243 11.385731 9.264102 8.416707 7.935232 41 H 9.934275 8.985821 6.838226 5.935286 5.485152 42 H 4.143919 2.666088 1.087416 2.175393 2.895817 43 H 3.893049 3.176951 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359607 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636849 3.726711 4.044286 3.615652 2.649894 22 C 3.096315 4.133895 4.643012 4.572932 3.880845 23 C 4.720905 5.567086 6.299798 6.603902 6.139705 24 C 4.842325 5.577543 5.999996 6.180768 5.786184 25 C 6.106182 6.669268 6.902895 7.108079 6.858672 26 C 7.185420 7.738192 8.085910 8.398506 8.166555 27 C 8.395172 8.845875 9.060572 9.374169 9.232095 28 C 8.671342 9.023232 9.011972 9.237261 9.179288 29 C 7.811052 8.135659 7.976673 8.089809 8.045889 30 C 6.495213 6.917437 6.854009 6.941779 6.802582 31 C 10.039985 10.321350 10.227106 10.456821 10.465242 32 H 5.615899 6.274313 6.965803 6.537999 5.694144 33 H 5.520068 6.125500 6.004346 4.883147 3.866474 34 H 1.082884 2.109482 3.402504 3.827953 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380940 4.358140 3.684002 2.728038 37 H 5.538267 6.326243 7.149085 7.560657 7.142143 38 H 7.237590 7.865336 8.396928 8.771678 8.476553 39 H 9.261895 9.714709 10.001622 10.371885 10.229790 40 H 8.306376 8.542930 8.202879 8.235164 8.266147 41 H 5.936998 6.333101 6.118811 6.072941 5.935546 42 H 4.305256 5.242187 5.253396 4.230484 2.932722 43 H 4.676236 5.872495 6.281184 5.509592 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096940 4.721641 3.025051 2.507421 1.400788 27 C 7.281525 5.973490 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209629 4.268498 2.793600 29 C 6.486124 5.516509 4.953225 3.763932 2.421399 30 C 5.124795 4.130413 3.771741 2.484810 1.400264 31 C 8.829764 7.726979 6.623924 5.706902 4.232017 32 H 6.321304 7.339927 9.052542 9.476331 10.909268 33 H 4.999058 6.449847 8.782957 8.594984 9.769447 34 H 2.969139 3.077018 4.280068 4.703076 6.054295 35 H 4.841395 5.243128 6.652498 6.263847 6.981058 36 H 1.085548 2.129266 4.483626 3.906539 4.937327 37 H 4.931063 3.482312 1.080016 2.211309 2.944224 38 H 6.291854 4.839876 2.725615 2.734131 2.161298 39 H 8.227171 6.869160 5.071899 4.655412 3.406644 40 H 6.949097 6.155187 5.896396 4.634514 3.406246 41 H 4.466435 3.729716 4.035393 2.673208 2.145416 42 H 2.752652 4.145293 6.481076 6.199357 7.341290 43 H 3.076891 4.101363 6.080546 6.111892 7.380168 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926645 13.249837 13.639909 12.770321 11.392987 33 H 11.046704 12.169655 12.156915 11.016206 9.767010 34 H 6.987736 8.268401 8.716414 7.998914 6.666716 35 H 8.113806 8.972458 8.842475 7.824560 6.827697 36 H 6.255976 7.319334 7.302884 6.216859 4.927138 37 H 2.915001 4.248628 5.283830 5.309260 4.310817 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395477 2.149288 1.083499 42 H 8.599506 9.712798 9.737408 8.652847 7.386904 43 H 8.469148 9.681040 9.932954 9.029725 7.719419 31 32 33 34 35 31 C 0.000000 32 H 15.055165 0.000000 33 H 13.448021 4.165316 0.000000 34 H 10.114863 5.563432 6.090516 0.000000 35 H 9.972470 8.010238 6.995546 4.185516 0.000000 36 H 8.621948 6.890954 4.865850 3.979690 5.081201 37 H 6.626602 9.742621 9.760785 4.969236 7.443509 38 H 4.587934 11.772315 11.255420 6.879439 8.490060 39 H 2.672046 14.060921 13.148002 9.054560 9.897456 40 H 2.673183 13.251733 11.202793 8.614192 7.985228 41 H 4.603185 10.767602 8.885510 6.259288 6.130358 42 H 11.044847 5.193442 2.568809 4.792211 6.214300 43 H 11.292357 4.797412 3.536028 4.764028 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605461 2.255820 0.000000 39 H 8.318929 4.703377 2.462612 0.000000 40 H 6.540187 6.331047 4.957273 4.297940 0.000000 41 H 4.123361 4.781263 4.293427 4.957438 2.486198 42 H 2.492686 7.489865 8.827402 10.679852 8.921187 43 H 3.226473 6.963455 8.497907 10.548389 9.471133 41 42 43 41 H 0.000000 42 H 6.571011 0.000000 43 H 7.095786 1.782416 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): 0.3255873 0.0636694 0.0617263 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 2864.6320671366 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000008 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1125. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2642 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1478. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2022 768. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001635 -0.000000446 -0.000000007 2 9 -0.000000615 -0.000002198 0.000000407 3 9 -0.000001804 0.000001337 -0.000000116 4 8 0.000001151 0.000000727 -0.000000180 5 1 0.000001212 0.000000913 -0.000000225 6 7 -0.000000593 0.000002449 -0.000000358 7 7 0.000000617 0.000001773 -0.000000342 8 7 -0.000000078 0.000002139 -0.000000344 9 7 0.000000207 -0.000000142 0.000000045 10 7 -0.000000268 -0.000002096 0.000000370 11 6 0.000000288 0.000001983 -0.000000367 12 6 -0.000000748 0.000002523 -0.000000397 13 6 0.000000023 0.000002047 -0.000000340 14 6 0.000000229 0.000001003 -0.000000200 15 6 -0.000000549 0.000000266 0.000000028 16 6 -0.000000232 -0.000000696 0.000000127 17 6 -0.000000893 -0.000001380 0.000000251 18 6 -0.000001887 -0.000001145 0.000000315 19 6 -0.000002175 -0.000000333 0.000000183 20 6 -0.000001548 0.000000484 -0.000000031 21 6 -0.000000082 0.000000674 -0.000000113 22 6 0.000000494 0.000000037 -0.000000023 23 6 0.000001671 -0.000000922 0.000000071 24 6 0.000000868 -0.000000701 0.000000072 25 6 0.000000640 -0.000001013 0.000000114 26 6 0.000001330 -0.000001483 0.000000155 27 6 0.000001083 -0.000001835 0.000000214 28 6 0.000000170 -0.000001566 0.000000249 29 6 -0.000000495 -0.000001072 0.000000148 30 6 -0.000000287 -0.000000832 0.000000139 31 6 -0.000000086 -0.000001847 0.000000371 32 1 0.000000670 0.000001768 -0.000000324 33 1 -0.000001399 0.000002865 -0.000000394 34 1 0.000000519 -0.000000878 0.000000118 35 1 -0.000002304 -0.000001782 0.000000413 36 1 -0.000000589 0.000001071 -0.000000138 37 1 0.000002285 -0.000001353 0.000000092 38 1 0.000002043 -0.000001611 0.000000165 39 1 0.000001620 -0.000002129 0.000000279 40 1 -0.000001237 -0.000000945 0.000000229 41 1 -0.000000819 -0.000000455 0.000000124 42 1 -0.000000666 0.000002307 -0.000000344 43 1 0.000000599 0.000002494 -0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002865 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 0.000000075 RMS 0.000000017 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 74 DE= -4.55D-12 DEPred=-6.57D-12 R= 6.92D-01 Trust test= 6.92D-01 RLast= 1.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00175 0.00242 0.00407 0.01049 0.01139 Eigenvalues --- 0.01340 0.01533 0.01569 0.01756 0.01790 Eigenvalues --- 0.01799 0.01893 0.01909 0.02044 0.02084 Eigenvalues --- 0.02100 0.02146 0.02152 0.02182 0.02189 Eigenvalues --- 0.02205 0.02218 0.02237 0.02366 0.02398 Eigenvalues --- 0.02511 0.02521 0.02559 0.02584 0.02646 Eigenvalues --- 0.03137 0.03375 0.04632 0.05341 0.05721 Eigenvalues --- 0.05879 0.06144 0.06528 0.07103 0.07632 Eigenvalues --- 0.08290 0.09052 0.09188 0.11014 0.12736 Eigenvalues --- 0.13061 0.14169 0.15755 0.15894 0.15962 Eigenvalues --- 0.15995 0.16004 0.16008 0.16044 0.16116 Eigenvalues --- 0.16584 0.17293 0.17858 0.20433 0.21025 Eigenvalues --- 0.21985 0.22245 0.22740 0.22925 0.23521 Eigenvalues --- 0.23818 0.24015 0.24343 0.24603 0.24915 Eigenvalues --- 0.25012 0.25258 0.25954 0.26165 0.28145 Eigenvalues --- 0.29416 0.29907 0.30901 0.31582 0.33004 Eigenvalues --- 0.33278 0.33599 0.34373 0.34429 0.34842 Eigenvalues --- 0.35010 0.35135 0.35241 0.35298 0.35398 Eigenvalues --- 0.35430 0.35480 0.35579 0.35702 0.35906 Eigenvalues --- 0.35959 0.36280 0.37243 0.40187 0.42128 Eigenvalues --- 0.42488 0.43548 0.45778 0.46082 0.46182 Eigenvalues --- 0.46752 0.47758 0.48476 0.48926 0.49368 Eigenvalues --- 0.50519 0.51017 0.51997 0.52396 0.53796 Eigenvalues --- 0.54843 0.55885 0.56927 0.58754 0.61689 Eigenvalues --- 0.64932 0.67311 1.29868 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-6.23511433D-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= 1.74877134D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 -0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 -0.00000 0.00000 -0.00000 -0.00000 2.60288 R15 2.18766 0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 -0.00000 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2.27677 0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 -0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 -0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 -0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 -0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 -0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90258 0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 -0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10532 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 0.000084 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.164611D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582897 5.331201 7.264148 2 9 0 -1.125998 7.964920 3.820225 3 9 0 3.877098 9.621370 3.832064 4 8 0 3.100065 5.639931 4.899423 5 1 0 3.275077 5.388970 3.970581 6 7 0 5.296548 7.400562 0.961290 7 7 0 4.416015 5.999746 2.488753 8 7 0 4.967714 7.072057 3.097029 9 7 0 2.037252 7.549115 8.475045 10 7 0 -0.334704 9.377319 15.478915 11 6 0 4.635380 6.244801 1.209157 12 6 0 5.483602 7.895713 2.170855 13 6 0 4.926134 7.189514 4.545748 14 6 0 3.519085 6.945284 5.055739 15 6 0 2.407030 8.020742 4.910695 16 6 0 1.047496 7.532787 4.565274 17 6 0 0.103316 8.392311 4.139261 18 6 0 0.339758 9.824185 4.264400 19 6 0 1.628863 10.191344 4.201987 20 6 0 2.656127 9.361245 4.347050 21 6 0 3.043504 7.598257 6.287087 22 6 0 2.260655 6.935968 7.350812 23 6 0 0.956799 5.544706 8.846194 24 6 0 1.298779 6.773330 9.341068 25 6 0 0.947368 7.316159 10.666790 26 6 0 0.338603 6.517210 11.643159 27 6 0 0.005164 7.042994 12.881082 28 6 0 0.283818 8.385920 13.160685 29 6 0 0.897011 9.192523 12.196461 30 6 0 1.225072 8.656924 10.959994 31 6 0 -0.058805 8.935573 14.445028 32 1 0 4.306277 5.565855 0.436137 33 1 0 5.967369 8.828058 2.423260 34 1 0 0.817141 6.480076 4.671919 35 1 0 -0.478091 10.459465 4.598600 36 1 0 3.666285 8.391692 6.688359 37 1 0 0.375625 4.764109 9.314531 38 1 0 0.129785 5.471881 11.442294 39 1 0 -0.465006 6.421853 13.635062 40 1 0 1.111110 10.231523 12.420744 41 1 0 1.700048 9.271271 10.204384 42 1 0 5.297155 8.175394 4.815669 43 1 0 5.570578 6.422140 4.984045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112259 0.000000 3 F 5.953831 5.270193 0.000000 4 O 2.826488 4.942656 4.194626 0.000000 5 H 3.703295 5.101724 4.277245 0.977936 0.000000 6 N 7.602597 7.052737 3.897200 4.840790 4.145923 7 N 5.592665 6.028983 3.900138 2.769932 1.967384 8 N 5.643798 6.201092 2.868574 2.964409 2.541829 9 N 2.567461 5.643261 5.407083 4.190420 5.146711 10 N 9.355782 11.770560 12.387412 11.734196 12.703511 11 C 6.842165 6.555147 4.342332 4.042415 3.195048 12 C 6.908969 6.812636 2.884157 4.267890 3.794780 13 C 4.692575 6.144585 2.742944 2.420913 2.509734 14 C 3.351292 4.913547 2.964286 1.379840 1.912909 15 C 3.667638 3.697909 2.426222 2.479654 2.926354 16 C 3.523855 2.337929 3.592551 2.812045 3.148290 17 C 4.617842 1.340022 3.980752 4.139317 4.371336 18 C 5.543536 2.408858 3.569429 5.052775 5.326684 19 C 5.744556 3.562578 2.348675 4.833861 5.081964 20 C 5.089454 4.065924 1.350424 3.788189 4.037796 21 C 2.868373 4.858456 3.288617 2.400802 3.209482 22 C 1.744174 4.999321 4.712310 2.897176 3.853339 23 C 1.714776 5.954481 7.091462 4.492178 5.400951 24 C 2.544417 6.146474 6.716263 4.925184 5.887643 25 C 3.990229 7.182980 7.785294 6.380154 7.346530 26 C 4.704320 8.089451 9.119756 7.339841 8.292422 27 C 6.080249 9.177615 10.174705 8.674899 9.634581 28 C 6.766688 9.455635 10.072794 9.149872 10.118664 29 C 6.301425 8.704074 8.889767 8.409585 9.369488 30 C 4.984752 7.548689 7.666211 7.024839 7.983354 31 C 8.200715 10.722290 11.340046 10.581034 11.550203 32 H 7.354835 6.834996 5.306950 4.623998 3.686049 33 H 7.408495 7.280960 2.642595 4.951461 4.633569 34 H 2.936996 2.589581 4.465022 2.443224 2.779179 35 H 6.136115 2.692287 4.500850 6.010125 6.339606 36 H 3.746818 5.601277 3.116885 3.330628 4.068869 37 H 2.446052 6.533564 8.118543 5.261446 6.111880 38 H 4.425859 8.117153 9.443316 7.187487 8.107172 39 H 6.780264 9.957359 11.188814 9.467446 10.414282 40 H 7.129251 9.171209 9.043694 9.033766 9.976890 41 H 4.917608 7.102858 6.743040 6.579460 7.510878 42 H 5.280170 6.503238 2.252751 3.356008 3.545015 43 H 4.721294 6.969847 3.798685 2.592767 2.713645 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191556 6.625311 6.143146 0.000000 10 N 15.696496 14.238035 13.665320 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825894 15.431798 12 C 1.320307 2.198976 1.342515 7.193071 14.599736 13 C 3.609721 2.430432 1.454067 4.890227 12.328708 14 C 4.486777 2.878879 2.439497 3.775194 11.375811 15 C 4.932722 3.739820 3.278185 3.614381 11.002030 16 C 5.573206 4.243710 4.211428 4.033137 11.154386 17 C 6.168689 5.200762 5.147008 4.821837 11.390779 18 C 6.430727 5.864736 5.509532 5.078087 11.243662 19 C 5.634047 5.317225 4.700937 5.040553 11.475510 20 C 4.720114 4.224944 3.485164 4.550512 11.526654 21 C 5.786139 4.343543 3.762438 2.408758 9.953243 22 C 7.089322 5.400158 5.043943 1.299906 8.874803 23 C 9.189633 7.251917 7.174479 2.307116 7.768518 24 C 9.305711 7.567682 7.248334 1.377382 6.864560 25 C 10.635753 8.980242 8.574617 2.458834 5.389678 26 C 11.809482 10.034750 9.735136 3.739944 4.831830 27 C 13.046381 11.337746 10.970663 4.878392 3.509033 28 C 13.225870 11.690125 11.177759 5.072475 2.596079 29 C 12.198202 10.808183 10.191500 4.224912 3.510808 30 C 10.868738 9.434227 8.851294 2.839340 4.834512 31 C 14.589286 13.099451 12.550524 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585210 16.197257 33 H 2.150605 3.226506 2.129980 7.328412 14.507513 34 H 5.889070 4.236606 4.478614 4.134644 11.247752 35 H 7.478861 6.949304 6.586808 5.461127 10.934937 36 H 6.036507 4.890827 4.041387 2.560455 9.708411 37 H 10.047040 8.027627 8.066675 3.349925 7.732134 38 H 11.843424 9.940639 9.778015 4.093642 5.635823 39 H 13.956285 12.175498 11.873810 5.844467 3.485907 40 H 12.524030 11.290473 10.572951 4.860205 3.488904 41 H 10.093026 8.809672 8.125804 2.463766 5.654390 42 H 3.931489 3.305207 2.068721 4.940670 12.118880 43 H 4.149092 2.781711 2.084866 5.093284 12.399505 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066077 3.617347 1.516418 0.000000 15 C 4.671284 4.121608 2.677687 1.553807 0.000000 16 C 5.078911 5.054106 3.893847 2.587367 1.485177 17 C 5.808348 5.750540 4.987136 3.821165 2.457697 18 C 6.371724 5.878866 5.296743 4.361469 2.818460 19 C 5.794081 4.924878 4.472264 3.852108 2.412327 20 C 4.845208 3.857230 3.147829 2.661542 1.475362 21 C 5.491018 4.794364 2.596850 1.472674 1.574181 22 C 6.620948 6.175796 3.877815 2.617460 2.674384 23 C 8.505671 8.401151 6.079051 4.784818 4.870531 24 C 8.805693 8.377616 6.027106 4.829428 4.734180 25 C 10.207647 9.648535 7.301628 6.183460 5.979940 26 C 11.287377 10.867190 8.477657 7.327538 7.201740 27 C 12.582124 12.060240 9.680662 8.578647 8.381647 28 C 12.898043 12.167762 9.858987 8.844916 8.526647 29 C 11.974361 11.100960 8.875770 7.931914 7.532304 30 C 10.607892 9.796096 7.549418 6.561436 6.196432 31 C 14.299087 13.507587 11.220253 10.243109 9.890437 32 H 1.080202 3.134259 4.461994 4.885000 5.445667 33 H 3.149835 1.080281 2.876448 4.058187 4.417591 34 H 5.159944 5.480439 4.171695 2.768436 2.226750 35 H 7.443071 6.928821 6.316725 5.341897 3.790606 36 H 5.964054 4.894536 2.761020 2.186141 2.209844 37 H 9.275508 9.323652 7.023604 5.725048 5.841749 38 H 11.207804 10.977154 8.574239 7.378777 7.371860 39 H 13.433108 12.999471 10.595722 9.473740 9.323069 40 H 12.410242 11.385733 9.264113 8.416710 7.935224 41 H 9.934275 8.985824 6.838239 5.935290 5.485143 42 H 4.143919 2.666088 1.087416 2.175393 2.895819 43 H 3.893048 3.176952 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456650 0.000000 19 C 2.745522 2.359608 1.341824 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636849 3.726712 4.044288 3.615654 2.649893 22 C 3.096316 4.133897 4.643015 4.572935 3.880845 23 C 4.720908 5.567091 6.299803 6.603906 6.139706 24 C 4.842327 5.577546 6.000000 6.180771 5.786183 25 C 6.106182 6.669270 6.902898 7.108081 6.858670 26 C 7.185429 7.738207 8.085924 8.398516 8.166557 27 C 8.395178 8.845887 9.060584 9.374177 9.232096 28 C 8.671340 9.023232 9.011972 9.237260 9.179285 29 C 7.811043 8.135648 7.976661 8.089800 8.045881 30 C 6.495204 6.917424 6.853997 6.941769 6.802575 31 C 10.039983 10.321349 10.227105 10.456819 10.465238 32 H 5.615893 6.274302 6.965791 6.537991 5.694140 33 H 5.520064 6.125493 6.004338 4.883140 3.866469 34 H 1.082884 2.109482 3.402504 3.827955 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330568 36 H 3.478974 4.380941 4.358141 3.684003 2.728036 37 H 5.538270 6.326248 7.149089 7.560660 7.142144 38 H 7.237606 7.865361 8.396952 8.771694 8.476559 39 H 9.261906 9.714728 10.001641 10.371898 10.229793 40 H 8.306361 8.542910 8.202857 8.235147 8.266136 41 H 5.936979 6.333076 6.118785 6.072922 5.935533 42 H 4.305257 5.242189 5.253399 4.230488 2.932725 43 H 4.676235 5.872494 6.281184 5.509594 4.187855 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096938 4.721640 3.025052 2.507420 1.400788 27 C 7.281524 5.973490 4.408037 3.778605 2.421870 28 C 7.448667 6.305939 5.209629 4.268497 2.793600 29 C 6.486125 5.516509 4.953224 3.763932 2.421399 30 C 5.124796 4.130414 3.771739 2.484810 1.400264 31 C 8.829764 7.726979 6.623923 5.706902 4.232017 32 H 6.321303 7.339926 9.052543 9.476331 10.909267 33 H 4.999056 6.449846 8.782955 8.594982 9.769445 34 H 2.969139 3.077018 4.280070 4.703076 6.054294 35 H 4.841398 5.243132 6.652505 6.263853 6.981063 36 H 1.085548 2.129266 4.483626 3.906539 4.937327 37 H 4.931063 3.482312 1.080016 2.211309 2.944223 38 H 6.291851 4.839874 2.725617 2.734130 2.161298 39 H 8.227169 6.869159 5.071900 4.655412 3.406643 40 H 6.949100 6.155188 5.896394 4.634514 3.406246 41 H 4.466438 3.729718 4.035391 2.673208 2.145416 42 H 2.752653 4.145294 6.481076 6.199357 7.341291 43 H 3.076893 4.101365 6.080546 6.111894 7.380171 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926645 13.249837 13.639908 12.770319 11.392985 33 H 11.046699 12.169650 12.156914 11.016208 9.767011 34 H 6.987744 8.268406 8.716412 7.998905 6.666706 35 H 8.113826 8.972475 8.842477 7.824547 6.827683 36 H 6.255973 7.319332 7.302885 6.216864 4.927143 37 H 2.915003 4.248629 5.283829 5.309257 4.310814 38 H 1.084743 2.134020 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599501 9.712795 9.737410 8.652855 7.386912 43 H 8.469144 9.681037 9.932960 9.029739 7.719433 31 32 33 34 35 31 C 0.000000 32 H 15.055164 0.000000 33 H 13.448020 4.165316 0.000000 34 H 10.114861 5.563427 6.090512 0.000000 35 H 9.972471 8.010225 6.995538 4.185516 0.000000 36 H 8.621950 6.890953 4.865848 3.979689 5.081203 37 H 6.626601 9.742623 9.760784 4.969238 7.443515 38 H 4.587934 11.772316 11.255412 6.879454 8.490092 39 H 2.672046 14.060922 13.147996 9.054570 9.897481 40 H 2.673183 13.251731 11.202797 8.614178 7.985202 41 H 4.603185 10.767600 8.885515 6.259271 6.130327 42 H 11.044851 5.193442 2.568809 4.792212 6.214303 43 H 11.292364 4.797411 3.536030 4.764026 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605455 2.255826 0.000000 39 H 8.318925 4.703378 2.462612 0.000000 40 H 6.540194 6.331043 4.957273 4.297940 0.000000 41 H 4.123370 4.781260 4.293427 4.957438 2.486198 42 H 2.492687 7.489865 8.827392 10.679845 8.921200 43 H 3.226477 6.963455 8.497894 10.548382 9.471153 41 42 43 41 H 0.000000 42 H 6.571026 0.000000 43 H 7.095808 1.782416 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): 0.3255875 0.0636694 0.0617263 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 2864.6321748467 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000013 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2515 810. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1952 64. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001656 -0.000000493 -0.000000035 2 9 -0.000000552 -0.000002189 0.000000424 3 9 -0.000001707 0.000001344 -0.000000196 4 8 0.000001151 0.000000720 -0.000000135 5 1 0.000001208 0.000000895 -0.000000272 6 7 -0.000000656 0.000002412 -0.000000334 7 7 0.000000616 0.000001735 -0.000000317 8 7 -0.000000109 0.000002131 -0.000000275 9 7 0.000000189 -0.000000066 0.000000119 10 7 -0.000000252 -0.000002098 0.000000404 11 6 0.000000373 0.000002043 -0.000000463 12 6 -0.000000729 0.000002545 -0.000000470 13 6 -0.000000013 0.000002063 -0.000000297 14 6 0.000000231 0.000000963 -0.000000178 15 6 -0.000000503 0.000000209 0.000000166 16 6 -0.000000290 -0.000000725 0.000000094 17 6 -0.000000924 -0.000001282 0.000000227 18 6 -0.000001862 -0.000001010 0.000000292 19 6 -0.000002412 -0.000000518 0.000000248 20 6 -0.000001520 0.000000616 -0.000000010 21 6 -0.000000041 0.000000709 -0.000000254 22 6 0.000000434 -0.000000010 -0.000000023 23 6 0.000001623 -0.000000951 0.000000060 24 6 0.000000948 -0.000000698 -0.000000010 25 6 0.000000621 -0.000001021 0.000000099 26 6 0.000001269 -0.000001519 0.000000268 27 6 0.000001086 -0.000001699 0.000000235 28 6 0.000000162 -0.000001489 0.000000368 29 6 -0.000000551 -0.000001173 0.000000285 30 6 -0.000000276 -0.000000714 0.000000198 31 6 -0.000000024 -0.000001971 0.000000054 32 1 0.000000678 0.000001760 -0.000000285 33 1 -0.000001395 0.000002859 -0.000000385 34 1 0.000000526 -0.000000899 0.000000128 35 1 -0.000002245 -0.000001847 0.000000395 36 1 -0.000000580 0.000001054 -0.000000124 37 1 0.000002295 -0.000001340 0.000000073 38 1 0.000002032 -0.000001599 0.000000144 39 1 0.000001628 -0.000002112 0.000000235 40 1 -0.000001217 -0.000000994 0.000000210 41 1 -0.000000797 -0.000000472 0.000000124 42 1 -0.000000676 0.000002319 -0.000000346 43 1 0.000000604 0.000002512 -0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002859 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 0.000000244 RMS 0.000000041 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 75 DE= -3.64D-11 DEPred=-3.16D-12 R= 1.15D+01 Trust test= 1.15D+01 RLast= 5.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00186 0.00233 0.00433 0.01056 0.01136 Eigenvalues --- 0.01341 0.01543 0.01568 0.01754 0.01795 Eigenvalues --- 0.01801 0.01894 0.01907 0.02042 0.02085 Eigenvalues --- 0.02100 0.02146 0.02152 0.02182 0.02189 Eigenvalues --- 0.02205 0.02218 0.02237 0.02365 0.02404 Eigenvalues --- 0.02509 0.02515 0.02559 0.02585 0.02646 Eigenvalues --- 0.03136 0.03359 0.04646 0.05334 0.05722 Eigenvalues --- 0.05881 0.06121 0.06534 0.07100 0.07636 Eigenvalues --- 0.08282 0.09053 0.09189 0.11013 0.12734 Eigenvalues --- 0.13073 0.14084 0.15757 0.15888 0.15961 Eigenvalues --- 0.15996 0.16004 0.16008 0.16044 0.16117 Eigenvalues --- 0.16595 0.17295 0.17857 0.20436 0.21015 Eigenvalues --- 0.21990 0.22235 0.22720 0.22917 0.23518 Eigenvalues --- 0.23819 0.24020 0.24344 0.24609 0.24932 Eigenvalues --- 0.25012 0.25290 0.25974 0.26208 0.28058 Eigenvalues --- 0.29427 0.29886 0.30924 0.31557 0.32976 Eigenvalues --- 0.33221 0.33515 0.34376 0.34435 0.34842 Eigenvalues --- 0.35008 0.35138 0.35244 0.35297 0.35399 Eigenvalues --- 0.35429 0.35479 0.35585 0.35702 0.35904 Eigenvalues --- 0.35959 0.36282 0.37108 0.40167 0.42116 Eigenvalues --- 0.42488 0.43589 0.45780 0.46076 0.46238 Eigenvalues --- 0.46749 0.47765 0.48486 0.48908 0.49345 Eigenvalues --- 0.50490 0.50985 0.52011 0.52392 0.53811 Eigenvalues --- 0.54839 0.55874 0.56914 0.58757 0.61607 Eigenvalues --- 0.64902 0.67235 1.29846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.94379035D-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= 1.86340153D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 -0.00000 0.00000 -0.00000 -0.00000 2.60288 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 -0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 -0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04093 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2.09573 A7 2.27677 0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 -0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 -0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10533 -0.00000 0.00000 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2.07689 0.00000 0.00000 -0.00000 -0.00000 2.07689 A64 2.08816 0.00000 0.00000 0.00000 0.00000 2.08816 A65 2.10397 -0.00000 0.00000 -0.00000 -0.00000 2.10397 A66 2.09104 0.00000 0.00000 -0.00000 -0.00000 2.09104 A67 2.09768 0.00000 0.00000 -0.00000 -0.00000 2.09768 A68 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A69 2.09393 -0.00000 0.00000 0.00000 0.00000 2.09393 A70 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A71 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A72 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A73 2.10547 -0.00000 0.00000 0.00000 0.00000 2.10547 A74 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A75 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A76 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 A77 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.01086 0.00000 0.00000 0.00000 0.00000 0.01086 D2 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D3 -0.01220 -0.00000 0.00000 -0.00000 -0.00000 -0.01220 D4 3.12469 -0.00000 0.00000 0.00000 0.00000 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2.45539 0.00000 0.00000 0.00000 0.00000 2.45540 D42 -0.06254 0.00000 0.00000 0.00000 0.00000 -0.06254 D43 0.07343 -0.00000 0.00000 -0.00000 -0.00000 0.07343 D44 2.66170 -0.00000 0.00000 -0.00000 -0.00000 2.66170 D45 -2.38733 -0.00000 0.00000 0.00000 0.00000 -2.38733 D46 0.20094 -0.00000 0.00000 -0.00000 -0.00000 0.20094 D47 -2.88943 -0.00000 0.00000 -0.00001 -0.00001 -2.88944 D48 0.26671 -0.00000 0.00000 -0.00001 -0.00001 0.26670 D49 -0.30208 -0.00000 0.00000 -0.00000 -0.00000 -0.30208 D50 2.85406 -0.00000 0.00000 -0.00000 -0.00000 2.85406 D51 2.27139 -0.00000 0.00000 -0.00001 -0.00001 2.27138 D52 -0.85566 -0.00000 0.00000 -0.00001 -0.00001 -0.85566 D53 0.10088 0.00000 0.00000 0.00001 0.00001 0.10089 D54 3.08463 -0.00000 0.00000 0.00001 0.00001 3.08463 D55 -2.44612 0.00000 0.00000 0.00001 0.00001 -2.44611 D56 0.53763 -0.00000 0.00000 0.00001 0.00001 0.53763 D57 1.27398 0.00000 0.00000 0.00001 0.00001 1.27400 D58 -2.02545 -0.00000 0.00000 0.00001 0.00001 -2.02545 D59 -0.19238 -0.00000 0.00000 0.00000 0.00000 -0.19238 D60 -2.54930 -0.00000 0.00000 0.00000 0.00000 -2.54930 D61 2.32753 -0.00000 0.00000 -0.00000 -0.00000 2.32753 D62 -0.02939 -0.00000 0.00000 -0.00000 -0.00000 -0.02939 D63 3.13785 -0.00000 0.00000 0.00000 0.00000 3.13785 D64 -0.20508 -0.00000 0.00000 0.00000 0.00000 -0.20508 D65 -0.01840 -0.00000 0.00000 0.00000 0.00000 -0.01840 D66 2.92186 -0.00000 0.00000 0.00000 0.00000 2.92186 D67 -2.82269 -0.00000 0.00000 0.00000 0.00000 -2.82269 D68 0.53623 -0.00000 0.00000 0.00000 0.00000 0.53623 D69 0.51590 0.00000 0.00000 0.00000 0.00000 0.51590 D70 -2.40836 0.00000 0.00000 0.00000 0.00000 -2.40836 D71 -0.28212 0.00000 0.00000 0.00000 0.00000 -0.28212 D72 2.62557 -0.00000 0.00000 -0.00000 -0.00000 2.62557 D73 2.72194 -0.00000 0.00000 -0.00001 -0.00001 2.72193 D74 -0.25477 -0.00000 0.00000 -0.00000 -0.00000 -0.25477 D75 -0.14304 -0.00000 0.00000 -0.00001 -0.00001 -0.14305 D76 2.98585 -0.00000 0.00000 -0.00001 -0.00001 2.98584 D77 1.17346 -0.00000 0.00000 -0.00001 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-0.00599 D96 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12770 -0.00000 0.00000 0.00000 0.00000 3.12770 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D103 3.13534 -0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 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 0.000017 0.000004 NO Predicted change in Energy=-5.322534D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582887 5.331207 7.264142 2 9 0 -1.126006 7.964909 3.820222 3 9 0 3.877081 9.621372 3.832044 4 8 0 3.100068 5.639935 4.899424 5 1 0 3.275087 5.388971 3.970584 6 7 0 5.296563 7.400554 0.961294 7 7 0 4.416035 5.999739 2.488761 8 7 0 4.967721 7.072060 3.097033 9 7 0 2.037246 7.549119 8.475042 10 7 0 -0.334678 9.377309 15.478926 11 6 0 4.635404 6.244788 1.209165 12 6 0 5.483606 7.895714 2.170856 13 6 0 4.926131 7.189526 4.545751 14 6 0 3.519082 6.945289 5.055737 15 6 0 2.407023 8.020743 4.910690 16 6 0 1.047490 7.532783 4.565268 17 6 0 0.103306 8.392304 4.139258 18 6 0 0.339743 9.824180 4.264398 19 6 0 1.628847 10.191340 4.201983 20 6 0 2.656115 9.361246 4.347041 21 6 0 3.043495 7.598263 6.287083 22 6 0 2.260647 6.935973 7.350808 23 6 0 0.956789 5.544712 8.846189 24 6 0 1.298772 6.773334 9.341065 25 6 0 0.947366 7.316160 10.666789 26 6 0 0.338583 6.517217 11.643150 27 6 0 0.005150 7.042998 12.881076 28 6 0 0.283829 8.385917 13.160690 29 6 0 0.897039 9.192515 12.196473 30 6 0 1.225094 8.656919 10.960004 31 6 0 -0.058786 8.935566 14.445036 32 1 0 4.306312 5.565833 0.436148 33 1 0 5.967365 8.828064 2.423258 34 1 0 0.817140 6.480071 4.671910 35 1 0 -0.478106 10.459457 4.598603 36 1 0 3.666273 8.391701 6.688356 37 1 0 0.375616 4.764114 9.314525 38 1 0 0.129744 5.471893 11.442277 39 1 0 -0.465034 6.421861 13.635051 40 1 0 1.111157 10.231509 12.420764 41 1 0 1.700083 9.271262 10.204400 42 1 0 5.297143 8.175411 4.815668 43 1 0 5.570579 6.422161 4.984058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112247 0.000000 3 F 5.953834 5.270189 0.000000 4 O 2.826490 4.942660 4.194627 0.000000 5 H 3.703297 5.101734 4.277244 0.977936 0.000000 6 N 7.602597 7.052755 3.897200 4.840789 4.145921 7 N 5.592667 6.029005 3.900142 2.769931 1.967383 8 N 5.643799 6.201104 2.868576 2.964409 2.541828 9 N 2.567461 5.643261 5.407093 4.190420 5.146711 10 N 9.355782 11.770575 12.387426 11.734194 12.703511 11 C 6.842166 6.555172 4.342334 4.042414 3.195046 12 C 6.908970 6.812647 2.884157 4.267889 3.794778 13 C 4.692577 6.144589 2.742946 2.420914 2.509734 14 C 3.351293 4.913549 2.964289 1.379840 1.912909 15 C 3.667634 3.697909 2.426224 2.479655 2.926356 16 C 3.523849 2.337929 3.592549 2.812048 3.148296 17 C 4.617832 1.340022 3.980749 4.139320 4.371345 18 C 5.543525 2.408859 3.569429 5.052777 5.326692 19 C 5.744547 3.562576 2.348675 4.833860 5.081968 20 C 5.089451 4.065923 1.350424 3.788190 4.037799 21 C 2.868373 4.858454 3.288625 2.400802 3.209483 22 C 1.744174 4.999317 4.712317 2.897177 3.853340 23 C 1.714776 5.954473 7.091468 4.492179 5.400953 24 C 2.544417 6.146471 6.716272 4.925184 5.887644 25 C 3.990230 7.182982 7.785305 6.380154 7.346531 26 C 4.704320 8.089440 9.119766 7.339842 8.292423 27 C 6.080249 9.177610 10.174716 8.674900 9.634582 28 C 6.766689 9.455645 10.072807 9.149871 10.118664 29 C 6.301426 8.704097 8.889783 8.409583 9.369489 30 C 4.984753 7.548710 7.666226 7.024838 7.983354 31 C 8.200715 10.722304 11.340060 10.581033 11.550203 32 H 7.354835 6.835028 5.306953 4.623997 3.686047 33 H 7.408496 7.280965 2.642594 4.951460 4.633567 34 H 2.936992 2.589582 4.465019 2.443226 2.779184 35 H 6.136101 2.692289 4.500851 6.010126 6.339613 36 H 3.746819 5.601275 3.116897 3.330628 4.068870 37 H 2.446052 6.533554 8.118548 5.261447 6.111881 38 H 4.425859 8.117128 9.443324 7.187489 8.107174 39 H 6.780264 9.957347 11.188824 9.467446 10.414283 40 H 7.129252 9.171243 9.043711 9.033763 9.976889 41 H 4.917609 7.102891 6.743056 6.579458 7.510878 42 H 5.280172 6.503235 2.252752 3.356008 3.545014 43 H 4.721298 6.969852 3.798687 2.592771 2.713650 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191559 6.625313 6.143146 0.000000 10 N 15.696499 14.238034 13.665316 7.617262 0.000000 11 C 1.354388 1.321188 2.087788 7.825898 15.431801 12 C 1.320307 2.198975 1.342515 7.193072 14.599735 13 C 3.609721 2.430432 1.454067 4.890224 12.328699 14 C 4.486778 2.878881 2.439498 3.775194 11.375809 15 C 4.932728 3.739829 3.278189 3.614384 11.002036 16 C 5.573215 4.243724 4.211435 4.033140 11.154398 17 C 6.168706 5.200782 5.147019 4.821836 11.390791 18 C 6.430748 5.864758 5.509544 5.078084 11.243672 19 C 5.634065 5.317242 4.700946 5.040551 11.475518 20 C 4.720124 4.224956 3.485171 4.550516 11.526663 21 C 5.786142 4.343546 3.762440 2.408758 9.953242 22 C 7.089325 5.400161 5.043944 1.299907 8.874803 23 C 9.189634 7.251918 7.174480 2.307116 7.768519 24 C 9.305713 7.567684 7.248334 1.377382 6.864560 25 C 10.635755 8.980243 8.574616 2.458834 5.389678 26 C 11.809484 10.034752 9.735137 3.739945 4.831830 27 C 13.046383 11.337747 10.970663 4.878392 3.509033 28 C 13.225873 11.690125 11.177757 5.072475 2.596079 29 C 12.198204 10.808183 10.191496 4.224911 3.510808 30 C 10.868740 9.434228 8.851290 2.839339 4.834512 31 C 14.589288 13.099450 12.550521 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585214 16.197262 33 H 2.150605 3.226506 2.129980 7.328412 14.507511 34 H 5.889075 4.236615 4.478617 4.134650 11.247766 35 H 7.478884 6.949326 6.586820 5.461121 10.934946 36 H 6.036510 4.890830 4.041388 2.560453 9.708406 37 H 10.047040 8.027628 8.066675 3.349925 7.732136 38 H 11.843427 9.940642 9.778019 4.093644 5.635823 39 H 13.956287 12.175499 11.873811 5.844468 3.485906 40 H 12.524033 11.290472 10.572945 4.860203 3.488904 41 H 10.093028 8.809672 8.125798 2.463764 5.654390 42 H 3.931489 3.305207 2.068721 4.940667 12.118871 43 H 4.149092 2.781711 2.084866 5.093275 12.399485 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066079 3.617347 1.516418 0.000000 15 C 4.671294 4.121612 2.677686 1.553806 0.000000 16 C 5.078925 5.054112 3.893849 2.587368 1.485177 17 C 5.808371 5.750551 4.987138 3.821166 2.457697 18 C 6.371750 5.878879 5.296745 4.361470 2.818461 19 C 5.794102 4.924890 4.472263 3.852106 2.412325 20 C 4.845221 3.857236 3.147828 2.661543 1.475363 21 C 5.491022 4.794366 2.596848 1.472674 1.574181 22 C 6.620951 6.175797 3.877814 2.617460 2.674384 23 C 8.505672 8.401152 6.079051 4.784818 4.870530 24 C 8.805695 8.377617 6.027104 4.829428 4.734181 25 C 10.207650 9.648536 7.301624 6.183459 5.979943 26 C 11.287380 10.867193 8.477657 7.327539 7.201740 27 C 12.582126 12.060241 9.680660 8.578647 8.381649 28 C 12.898046 12.167762 9.858980 8.844915 8.526653 29 C 11.974364 11.100958 8.875758 7.931912 7.532313 30 C 10.607895 9.796095 7.549407 6.561434 6.196440 31 C 14.299090 13.507586 11.220244 10.243108 9.890443 32 H 1.080202 3.134259 4.461995 4.885002 5.445678 33 H 3.149835 1.080281 2.876448 4.058187 4.417592 34 H 5.159952 5.480441 4.171697 2.768437 2.226750 35 H 7.443098 6.928834 6.316725 5.341896 3.790606 36 H 5.964057 4.894538 2.761018 2.186141 2.209845 37 H 9.275508 9.323652 7.023604 5.725048 5.841748 38 H 11.207806 10.977158 8.574244 7.378780 7.371857 39 H 13.433111 12.999474 10.595722 9.473741 9.323069 40 H 12.410246 11.385730 9.264098 8.416707 7.935236 41 H 9.934279 8.985822 6.838224 5.935286 5.485155 42 H 4.143919 2.666088 1.087416 2.175393 2.895815 43 H 3.893049 3.176952 1.093744 2.118359 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745519 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636849 3.726710 4.044284 3.615649 2.649894 22 C 3.096315 4.133893 4.643009 4.572929 3.880845 23 C 4.720905 5.567084 6.299794 6.603898 6.139705 24 C 4.842328 5.577544 5.999995 6.180766 5.786185 25 C 6.106187 6.669272 6.902896 7.108080 6.858675 26 C 7.185426 7.738198 8.085913 8.398508 8.166558 27 C 8.395179 8.845883 9.060578 9.374172 9.232099 28 C 8.671350 9.023241 9.011977 9.237265 9.179293 29 C 7.811059 8.135666 7.976678 8.089812 8.045893 30 C 6.495219 6.917442 6.854012 6.941780 6.802586 31 C 10.039993 10.321360 10.227113 10.456825 10.465246 32 H 5.615910 6.274330 6.965823 6.538015 5.694155 33 H 5.520066 6.125498 6.004346 4.883146 3.866471 34 H 1.082884 2.109482 3.402505 3.827952 3.433445 35 H 3.300602 2.195941 1.088185 2.160659 3.330569 36 H 3.478975 4.380940 4.358138 3.684000 2.728038 37 H 5.538266 6.326240 7.149080 7.560652 7.142143 38 H 7.237595 7.865341 8.396931 8.771679 8.476556 39 H 9.261903 9.714718 10.001628 10.371889 10.229794 40 H 8.306383 8.542938 8.202884 8.235167 8.266151 41 H 5.937002 6.333104 6.118812 6.072942 5.935549 42 H 4.305254 5.242185 5.253394 4.230481 2.932719 43 H 4.676237 5.872497 6.281185 5.509591 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096939 4.721640 3.025052 2.507421 1.400788 27 C 7.281525 5.973490 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209629 4.268497 2.793600 29 C 6.486124 5.516509 4.953225 3.763932 2.421399 30 C 5.124795 4.130413 3.771741 2.484810 1.400264 31 C 8.829763 7.726979 6.623924 5.706902 4.232016 32 H 6.321307 7.339929 9.052544 9.476334 10.909271 33 H 4.999057 6.449847 8.782956 8.594983 9.769445 34 H 2.969141 3.077020 4.280071 4.703081 6.054302 35 H 4.841391 5.243123 6.652491 6.263844 6.981058 36 H 1.085548 2.129265 4.483625 3.906538 4.937325 37 H 4.931063 3.482312 1.080016 2.211309 2.944224 38 H 6.291854 4.839876 2.725615 2.734131 2.161298 39 H 8.227170 6.869159 5.071900 4.655412 3.406643 40 H 6.949097 6.155187 5.896396 4.634514 3.406246 41 H 4.466436 3.729717 4.035393 2.673208 2.145416 42 H 2.752652 4.145293 6.481076 6.199355 7.341287 43 H 3.076889 4.101361 6.080545 6.111887 7.380161 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722482 2.455987 1.438417 2.456758 3.724438 32 H 11.926647 13.249840 13.639913 12.770325 11.392992 33 H 11.046702 12.169652 12.156912 11.016204 9.767008 34 H 6.987745 8.268411 8.716424 7.998924 6.666724 35 H 8.113809 8.972463 8.842480 7.824564 6.827698 36 H 6.255974 7.319331 7.302881 6.216857 4.927136 37 H 2.915002 4.248629 5.283830 5.309260 4.310816 38 H 1.084743 2.134020 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395477 2.149288 1.083499 42 H 8.599503 9.712794 9.737403 8.652843 7.386900 43 H 8.469140 9.681030 9.932944 9.029716 7.719412 31 32 33 34 35 31 C 0.000000 32 H 15.055169 0.000000 33 H 13.448018 4.165316 0.000000 34 H 10.114874 5.563438 6.090512 0.000000 35 H 9.972478 8.010259 6.995546 4.185517 0.000000 36 H 8.621945 6.890956 4.865850 3.979691 5.081197 37 H 6.626602 9.742624 9.760784 4.969238 7.443501 38 H 4.587934 11.772316 11.255417 6.879448 8.490062 39 H 2.672046 14.060923 13.147999 9.054570 9.897462 40 H 2.673183 13.251738 11.202791 8.614201 7.985232 41 H 4.603184 10.767608 8.885509 6.259295 6.130357 42 H 11.044842 5.193442 2.568809 4.792210 6.214297 43 H 11.292345 4.797411 3.536030 4.764029 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605459 2.255822 0.000000 39 H 8.318927 4.703377 2.462612 0.000000 40 H 6.540185 6.331046 4.957273 4.297940 0.000000 41 H 4.123360 4.781263 4.293427 4.957438 2.486198 42 H 2.492685 7.489866 8.827399 10.679847 8.921183 43 H 3.226469 6.963455 8.497900 10.548379 9.471123 41 42 43 41 H 0.000000 42 H 6.571009 0.000000 43 H 7.095779 1.782416 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): 0.3255867 0.0636694 0.0617263 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 2864.6316671599 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000000 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3449 2670. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2540 1763. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001678 -0.000000334 -0.000000036 2 9 -0.000000691 -0.000002229 0.000000374 3 9 -0.000001915 0.000001325 -0.000000050 4 8 0.000001167 0.000000740 -0.000000242 5 1 0.000001205 0.000000905 -0.000000160 6 7 -0.000000518 0.000002498 -0.000000382 7 7 0.000000612 0.000001810 -0.000000282 8 7 -0.000000120 0.000002109 -0.000000422 9 7 0.000000262 -0.000000230 -0.000000048 10 7 -0.000000282 -0.000002094 0.000000356 11 6 0.000000246 0.000001939 -0.000000267 12 6 -0.000000771 0.000002515 -0.000000296 13 6 0.000000063 0.000002054 -0.000000373 14 6 0.000000204 0.000000977 -0.000000202 15 6 -0.000000577 0.000000420 -0.000000101 16 6 -0.000000165 -0.000000709 0.000000164 17 6 -0.000000887 -0.000001461 0.000000325 18 6 -0.000001924 -0.000001265 0.000000263 19 6 -0.000001807 -0.000000239 0.000000149 20 6 -0.000001649 0.000000410 -0.000000063 21 6 -0.000000119 0.000000630 -0.000000020 22 6 0.000000556 0.000000055 -0.000000073 23 6 0.000001725 -0.000000899 0.000000102 24 6 0.000000758 -0.000000722 0.000000127 25 6 0.000000654 -0.000000997 0.000000152 26 6 0.000001372 -0.000001442 0.000000105 27 6 0.000001115 -0.000001806 0.000000245 28 6 0.000000156 -0.000001633 0.000000208 29 6 -0.000000514 -0.000001053 0.000000145 30 6 -0.000000306 -0.000000911 0.000000103 31 6 -0.000000085 -0.000001820 0.000000450 32 1 0.000000657 0.000001771 -0.000000367 33 1 -0.000001421 0.000002871 -0.000000412 34 1 0.000000518 -0.000000835 0.000000110 35 1 -0.000002388 -0.000001709 0.000000457 36 1 -0.000000600 0.000001088 -0.000000147 37 1 0.000002265 -0.000001373 0.000000113 38 1 0.000002054 -0.000001639 0.000000166 39 1 0.000001631 -0.000002136 0.000000287 40 1 -0.000001259 -0.000000924 0.000000226 41 1 -0.000000840 -0.000000437 0.000000107 42 1 -0.000000658 0.000002298 -0.000000343 43 1 0.000000596 0.000002485 -0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002871 RMS 0.000001103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000055 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 76 DE= -8.19D-12 DEPred=-5.32D-12 R= 1.54D+00 Trust test= 1.54D+00 RLast= 5.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00146 0.00244 0.00435 0.01065 0.01141 Eigenvalues --- 0.01349 0.01535 0.01571 0.01758 0.01795 Eigenvalues --- 0.01801 0.01897 0.01907 0.02044 0.02084 Eigenvalues --- 0.02100 0.02145 0.02152 0.02183 0.02189 Eigenvalues --- 0.02205 0.02218 0.02238 0.02365 0.02406 Eigenvalues --- 0.02509 0.02517 0.02560 0.02586 0.02646 Eigenvalues --- 0.03137 0.03378 0.04635 0.05342 0.05725 Eigenvalues --- 0.05881 0.06172 0.06534 0.07107 0.07634 Eigenvalues --- 0.08285 0.09061 0.09197 0.11058 0.12740 Eigenvalues --- 0.13083 0.14240 0.15759 0.15891 0.15962 Eigenvalues --- 0.15996 0.16004 0.16008 0.16050 0.16116 Eigenvalues --- 0.16602 0.17300 0.17863 0.20441 0.21067 Eigenvalues --- 0.21990 0.22251 0.22742 0.22923 0.23516 Eigenvalues --- 0.23821 0.24025 0.24339 0.24606 0.24946 Eigenvalues --- 0.25014 0.25296 0.25983 0.26245 0.28109 Eigenvalues --- 0.29403 0.29902 0.30904 0.31572 0.32998 Eigenvalues --- 0.33258 0.33546 0.34375 0.34433 0.34853 Eigenvalues --- 0.35011 0.35136 0.35244 0.35295 0.35399 Eigenvalues --- 0.35430 0.35481 0.35585 0.35701 0.35903 Eigenvalues --- 0.35957 0.36290 0.37211 0.40214 0.42117 Eigenvalues --- 0.42489 0.43603 0.45781 0.46061 0.46275 Eigenvalues --- 0.46729 0.47768 0.48482 0.48897 0.49442 Eigenvalues --- 0.50497 0.51008 0.52014 0.52387 0.53863 Eigenvalues --- 0.54830 0.55885 0.56920 0.58803 0.61664 Eigenvalues --- 0.64953 0.67268 1.29879 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-6.02306150D-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= 1.46249382D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 -0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 -0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 -0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 -0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 -0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 -0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 -0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 -0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A7 2.27677 -0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 -0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90258 0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 -0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 -0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10532 0.00000 0.00000 0.00000 0.00000 2.10533 A26 2.03695 -0.00000 0.00000 -0.00000 -0.00000 2.03695 A27 2.14564 0.00000 0.00000 -0.00000 -0.00000 2.14564 A28 1.94359 0.00000 0.00000 0.00000 0.00000 1.94359 A29 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A30 2.10555 0.00000 0.00000 -0.00000 -0.00000 2.10554 A31 2.10126 -0.00000 0.00000 -0.00000 -0.00000 2.10126 A32 2.08428 0.00000 0.00000 0.00000 0.00000 2.08428 A33 2.09755 -0.00000 0.00000 0.00000 0.00000 2.09755 A34 2.11204 0.00000 0.00000 -0.00000 -0.00000 2.11203 A35 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A36 2.07906 -0.00000 0.00000 -0.00000 -0.00000 2.07906 A37 2.00525 0.00000 0.00000 0.00001 0.00001 2.00526 A38 2.06947 0.00000 0.00000 -0.00000 -0.00000 2.06947 A39 2.18534 -0.00000 0.00000 -0.00000 -0.00000 2.18534 A40 2.17335 -0.00000 0.00000 -0.00001 -0.00001 2.17334 A41 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 A42 2.13774 -0.00000 0.00000 -0.00000 -0.00000 2.13774 A43 2.07011 0.00000 0.00000 0.00001 0.00001 2.07011 A44 2.18258 -0.00000 0.00000 -0.00000 -0.00000 2.18258 A45 2.03519 0.00000 0.00000 -0.00000 -0.00000 2.03519 A46 2.13598 0.00000 0.00000 0.00000 0.00000 2.13598 A47 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A48 1.94494 0.00000 0.00000 0.00000 0.00000 1.94494 A49 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A50 2.19265 -0.00000 0.00000 -0.00000 -0.00000 2.19265 A51 2.09703 0.00000 0.00000 0.00000 0.00000 2.09703 A52 1.93297 -0.00000 0.00000 -0.00000 -0.00000 1.93297 A53 2.10199 0.00000 0.00000 0.00000 0.00000 2.10199 A54 2.24822 0.00000 0.00000 -0.00000 -0.00000 2.24822 A55 1.99592 -0.00000 0.00000 0.00000 0.00000 1.99592 A56 2.07780 0.00000 0.00000 0.00000 0.00000 2.07780 A57 2.20944 -0.00000 0.00000 -0.00000 -0.00000 2.20944 A58 2.11776 -0.00000 0.00000 -0.00000 -0.00000 2.11776 A59 2.08670 0.00000 0.00000 -0.00000 -0.00000 2.08670 A60 2.07872 0.00000 0.00000 0.00000 0.00000 2.07872 A61 2.10697 0.00000 0.00000 -0.00000 -0.00000 2.10697 A62 2.09928 -0.00000 0.00000 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-2.56303 D41 2.45540 -0.00000 0.00000 -0.00001 -0.00001 2.45539 D42 -0.06254 -0.00000 0.00000 -0.00001 -0.00001 -0.06255 D43 0.07343 0.00000 0.00000 0.00000 0.00000 0.07343 D44 2.66170 0.00000 0.00000 0.00001 0.00001 2.66170 D45 -2.38733 0.00000 0.00000 0.00000 0.00000 -2.38732 D46 0.20094 0.00000 0.00000 0.00001 0.00001 0.20095 D47 -2.88944 0.00000 0.00000 0.00001 0.00001 -2.88943 D48 0.26670 -0.00000 0.00000 0.00001 0.00001 0.26671 D49 -0.30208 0.00000 0.00000 0.00001 0.00001 -0.30207 D50 2.85406 0.00000 0.00000 0.00001 0.00001 2.85406 D51 2.27138 0.00000 0.00000 0.00001 0.00001 2.27139 D52 -0.85566 0.00000 0.00000 0.00001 0.00001 -0.85565 D53 0.10089 -0.00000 0.00000 -0.00002 -0.00002 0.10087 D54 3.08463 0.00000 0.00000 -0.00001 -0.00001 3.08462 D55 -2.44611 -0.00000 0.00000 -0.00002 -0.00002 -2.44613 D56 0.53763 0.00000 0.00000 -0.00001 -0.00001 0.53762 D57 1.27400 -0.00000 0.00000 -0.00002 -0.00002 1.27397 D58 -2.02545 0.00000 0.00000 -0.00001 -0.00001 -2.02546 D59 -0.19238 0.00000 0.00000 -0.00000 -0.00000 -0.19238 D60 -2.54930 0.00000 0.00000 -0.00000 -0.00000 -2.54930 D61 2.32753 0.00000 0.00000 0.00000 0.00000 2.32753 D62 -0.02939 0.00000 0.00000 0.00000 0.00000 -0.02939 D63 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D64 -0.20508 0.00000 0.00000 -0.00000 -0.00000 -0.20508 D65 -0.01840 -0.00000 0.00000 -0.00000 -0.00000 -0.01840 D66 2.92186 0.00000 0.00000 -0.00000 -0.00000 2.92186 D67 -2.82269 0.00000 0.00000 -0.00000 -0.00000 -2.82269 D68 0.53623 0.00000 0.00000 -0.00001 -0.00001 0.53623 D69 0.51590 -0.00000 0.00000 -0.00000 -0.00000 0.51590 D70 -2.40836 -0.00000 0.00000 -0.00000 -0.00000 -2.40837 D71 -0.28212 0.00000 0.00000 -0.00000 -0.00000 -0.28212 D72 2.62557 -0.00000 0.00000 0.00000 0.00000 2.62558 D73 2.72193 0.00000 0.00000 0.00002 0.00002 2.72194 D74 -0.25477 0.00000 0.00000 0.00001 0.00001 -0.25476 D75 -0.14305 0.00000 0.00000 0.00000 0.00000 -0.14305 D76 2.98584 0.00000 0.00000 -0.00000 -0.00000 2.98584 D77 1.17345 0.00000 0.00000 0.00000 0.00000 1.17345 D78 -1.98084 0.00000 0.00000 -0.00000 -0.00000 -1.98084 D79 -2.75551 0.00000 0.00000 -0.00000 -0.00000 -2.75552 D80 0.37338 0.00000 0.00000 -0.00000 -0.00000 0.37337 D81 0.01167 -0.00000 0.00000 -0.00000 -0.00000 0.01167 D82 -3.13820 -0.00000 0.00000 -0.00000 -0.00000 -3.13821 D83 -3.12472 0.00000 0.00000 0.00001 0.00001 -3.12471 D84 0.00859 0.00000 0.00000 0.00001 0.00001 0.00859 D85 -3.00741 0.00000 0.00000 0.00009 0.00009 -3.00732 D86 0.13489 0.00000 0.00000 0.00009 0.00009 0.13498 D87 0.14282 0.00000 0.00000 0.00009 0.00009 0.14291 D88 -2.99807 0.00000 0.00000 0.00009 0.00009 -2.99798 D89 -3.13341 0.00000 0.00000 0.00000 0.00000 -3.13341 D90 0.01836 0.00000 0.00000 0.00001 0.00001 0.01837 D91 0.00748 -0.00000 0.00000 0.00000 0.00000 0.00748 D92 -3.12393 0.00000 0.00000 0.00001 0.00001 -3.12392 D93 3.13492 -0.00000 0.00000 -0.00000 -0.00000 3.13491 D94 -0.00544 0.00000 0.00000 -0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 0.00000 -0.00000 -0.00000 -0.00599 D96 3.13684 0.00000 0.00000 -0.00000 -0.00000 3.13684 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12770 0.00000 0.00000 -0.00001 -0.00001 3.12769 D100 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D103 3.13534 -0.00000 0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000315 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.568715D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582867 5.331212 7.264138 2 9 0 -1.125987 7.964957 3.820199 3 9 0 3.877125 9.621369 3.832085 4 8 0 3.100047 5.639933 4.899422 5 1 0 3.275066 5.388968 3.970582 6 7 0 5.296544 7.400552 0.961295 7 7 0 4.416017 5.999731 2.488758 8 7 0 4.967713 7.072044 3.097034 9 7 0 2.037249 7.549115 8.475046 10 7 0 -0.334697 9.377305 15.478924 11 6 0 4.635380 6.244788 1.209162 12 6 0 5.483597 7.895703 2.170861 13 6 0 4.926131 7.189497 4.545753 14 6 0 3.519079 6.945281 5.055740 15 6 0 2.407033 8.020749 4.910693 16 6 0 1.047498 7.532806 4.565263 17 6 0 0.103328 8.392338 4.139244 18 6 0 0.339782 9.824209 4.264384 19 6 0 1.628890 10.191361 4.201981 20 6 0 2.656144 9.361251 4.347053 21 6 0 3.043499 7.598256 6.287087 22 6 0 2.260643 6.935971 7.350810 23 6 0 0.956775 5.544716 8.846188 24 6 0 1.298770 6.773333 9.341066 25 6 0 0.947366 7.316158 10.666792 26 6 0 0.338671 6.517187 11.643186 27 6 0 0.005233 7.042968 12.881111 28 6 0 0.283821 8.385912 13.160691 29 6 0 0.896946 9.192537 12.196441 30 6 0 1.225005 8.656941 10.959973 31 6 0 -0.058799 8.935562 14.445035 32 1 0 4.306279 5.565842 0.436141 33 1 0 5.967361 8.828049 2.423267 34 1 0 0.817133 6.480097 4.671907 35 1 0 -0.478065 10.459496 4.598577 36 1 0 3.666284 8.391687 6.688361 37 1 0 0.375589 4.764125 9.314520 38 1 0 0.129910 5.471842 11.442339 39 1 0 -0.464881 6.421810 13.635111 40 1 0 1.110993 10.231551 12.420707 41 1 0 1.699929 9.271305 10.204344 42 1 0 5.297164 8.175371 4.815679 43 1 0 5.570566 6.422114 4.984049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112262 0.000000 3 F 5.953826 5.270196 0.000000 4 O 2.826487 4.942654 4.194627 0.000000 5 H 3.703293 5.101725 4.277251 0.977936 0.000000 6 N 7.602591 7.052715 3.897206 4.840787 4.145920 7 N 5.592666 6.028985 3.900154 2.769933 1.967385 8 N 5.643795 6.201084 2.868578 2.964408 2.541827 9 N 2.567461 5.643278 5.407075 4.190418 5.146710 10 N 9.355780 11.770588 12.387407 11.734193 12.703509 11 C 6.842162 6.555138 4.342347 4.042414 3.195046 12 C 6.908963 6.812614 2.884154 4.267886 3.794776 13 C 4.692574 6.144583 2.742943 2.420912 2.509731 14 C 3.351291 4.913547 2.964283 1.379840 1.912909 15 C 3.667637 3.697908 2.426221 2.479654 2.926356 16 C 3.523856 2.337929 3.592553 2.812043 3.148292 17 C 4.617845 1.340022 3.980755 4.139315 4.371338 18 C 5.543538 2.408858 3.569429 5.052772 5.326685 19 C 5.744559 3.562580 2.348675 4.833862 5.081970 20 C 5.089452 4.065923 1.350425 3.788189 4.037800 21 C 2.868372 4.858459 3.288610 2.400801 3.209482 22 C 1.744174 4.999329 4.712302 2.897174 3.853338 23 C 1.714776 5.954497 7.091457 4.492176 5.400950 24 C 2.544417 6.146494 6.716256 4.925181 5.887641 25 C 3.990229 7.183006 7.785288 6.380151 7.346528 26 C 4.704319 8.089523 9.119753 7.339832 8.292415 27 C 6.080248 9.177682 10.174702 8.674891 9.634575 28 C 6.766687 9.455662 10.072788 9.149869 10.118662 29 C 6.301423 8.704060 8.889759 8.409587 9.369491 30 C 4.984750 7.548668 7.666201 7.024842 7.983357 31 C 8.200713 10.722319 11.340041 10.581031 11.550202 32 H 7.354833 6.834992 5.306968 4.623998 3.686049 33 H 7.408487 7.280929 2.642577 4.951456 4.633564 34 H 2.936996 2.589581 4.465025 2.443222 2.779182 35 H 6.136119 2.692285 4.500850 6.010124 6.339608 36 H 3.746819 5.601278 3.116870 3.330628 4.068870 37 H 2.446053 6.533577 8.118538 5.261445 6.111879 38 H 4.425859 8.117261 9.443313 7.187471 8.107159 39 H 6.780264 9.957453 11.188812 9.467435 10.414273 40 H 7.129249 9.171165 9.043684 9.033772 9.976895 41 H 4.917606 7.102792 6.743026 6.579468 7.510885 42 H 5.280170 6.503240 2.252749 3.356007 3.545013 43 H 4.721293 6.969844 3.798683 2.592765 2.713637 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350639 0.000000 9 N 8.191552 6.625313 6.143144 0.000000 10 N 15.696495 14.238037 13.665320 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825894 15.431799 12 C 1.320307 2.198976 1.342515 7.193065 14.599734 13 C 3.609721 2.430430 1.454067 4.890226 12.328708 14 C 4.486773 2.878882 2.439496 3.775193 11.375811 15 C 4.932713 3.739826 3.278182 3.614386 11.002037 16 C 5.573192 4.243714 4.211423 4.033147 11.154400 17 C 6.168670 5.200765 5.147001 4.821852 11.390802 18 C 6.430708 5.864740 5.509525 5.078102 11.243689 19 C 5.634034 5.317233 4.700934 5.040565 11.475530 20 C 4.720107 4.224954 3.485164 4.550515 11.526662 21 C 5.786135 4.343546 3.762438 2.408758 9.953245 22 C 7.089318 5.400160 5.043942 1.299906 8.874803 23 C 9.189627 7.251917 7.174477 2.307117 7.768515 24 C 9.305706 7.567683 7.248332 1.377382 6.864559 25 C 10.635748 8.980243 8.574615 2.458834 5.389677 26 C 11.809472 10.034743 9.735122 3.739940 4.831830 27 C 13.046373 11.337740 10.970652 4.878389 3.509033 28 C 13.225868 11.690126 11.177758 5.072475 2.596079 29 C 12.198204 10.808191 10.191509 4.224916 3.510808 30 C 10.868740 9.434236 8.851303 2.839345 4.834512 31 C 14.589284 13.099452 12.550524 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585212 16.197260 33 H 2.150605 3.226506 2.129980 7.328402 14.507508 34 H 5.889058 4.236609 4.478609 4.134652 11.247762 35 H 7.478842 6.949308 6.586802 5.461147 10.934973 36 H 6.036504 4.890831 4.041386 2.560454 9.708413 37 H 10.047035 8.027628 8.066673 3.349925 7.732128 38 H 11.843408 9.940623 9.777990 4.093633 5.635824 39 H 13.956273 12.175488 11.873792 5.844463 3.485906 40 H 12.524037 11.290487 10.572968 4.860211 3.488904 41 H 10.093032 8.809688 8.125824 2.463777 5.654390 42 H 3.931490 3.305207 2.068721 4.940669 12.118882 43 H 4.149093 2.781702 2.084865 5.093282 12.399503 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479921 2.539608 0.000000 14 C 4.066077 3.617342 1.516418 0.000000 15 C 4.671284 4.121597 2.677688 1.553807 0.000000 16 C 5.078907 5.054090 3.893846 2.587367 1.485176 17 C 5.808342 5.750519 4.987134 3.821164 2.457696 18 C 6.371718 5.878844 5.296742 4.361468 2.818459 19 C 5.794081 4.924861 4.472266 3.852110 2.412329 20 C 4.845212 3.857218 3.147831 2.661542 1.475362 21 C 5.491018 4.794358 2.596851 1.472674 1.574182 22 C 6.620947 6.175790 3.877815 2.617459 2.674386 23 C 8.505668 8.401145 6.079049 4.784817 4.870534 24 C 8.805691 8.377609 6.027103 4.829426 4.734184 25 C 10.207646 9.648529 7.301626 6.183459 5.979946 26 C 11.287371 10.867175 8.477638 7.327530 7.201755 27 C 12.582119 12.060227 9.680645 8.578641 8.381662 28 C 12.898043 12.167758 9.858986 8.844916 8.526654 29 C 11.974365 11.100964 8.875784 7.931920 7.532302 30 C 10.607896 9.796100 7.549433 6.561442 6.196428 31 C 14.299088 13.507584 11.220252 10.243109 9.890445 32 H 1.080202 3.134259 4.461994 4.885001 5.445670 33 H 3.149835 1.080281 2.876449 4.058179 4.417573 34 H 5.159940 5.480425 4.171694 2.768436 2.226750 35 H 7.443065 6.928799 6.316726 5.341898 3.790607 36 H 5.964054 4.894531 2.761023 2.186141 2.209844 37 H 9.275506 9.323647 7.023603 5.725048 5.841751 38 H 11.207792 10.977129 8.574204 7.378762 7.371880 39 H 13.433101 12.999453 10.595697 9.473730 9.323088 40 H 12.410250 11.385745 9.264139 8.416720 7.935217 41 H 9.934282 8.985837 6.838271 5.935302 5.485128 42 H 4.143920 2.666090 1.087416 2.175394 2.895823 43 H 3.893043 3.176957 1.093744 2.118358 3.545272 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456649 0.000000 19 C 2.745525 2.359610 1.341825 0.000000 20 C 2.445112 2.738403 2.363620 1.328675 0.000000 21 C 2.636851 3.726715 4.044290 3.615657 2.649892 22 C 3.096321 4.133905 4.643022 4.572941 3.880845 23 C 4.720916 5.567104 6.299815 6.603915 6.139707 24 C 4.842338 5.577564 6.000017 6.180784 5.786186 25 C 6.106195 6.669292 6.902920 7.108097 6.858675 26 C 7.185465 7.738263 8.085982 8.398556 8.166574 27 C 8.395212 8.845941 9.060641 9.374216 9.232112 28 C 8.671353 9.023255 9.011998 9.237279 9.179292 29 C 7.811035 8.135637 7.976652 8.089795 8.045877 30 C 6.495191 6.917408 6.853981 6.941759 6.802567 31 C 10.039996 10.321372 10.227132 10.456839 10.465246 32 H 5.615893 6.274301 6.965791 6.537996 5.694148 33 H 5.520041 6.125463 6.004306 4.883110 3.866447 34 H 1.082884 2.109482 3.402503 3.827958 3.433445 35 H 3.300602 2.195939 1.088186 2.160659 3.330567 36 H 3.478975 4.380942 4.358142 3.684003 2.728032 37 H 5.538276 6.326258 7.149099 7.560668 7.142144 38 H 7.237659 7.865444 8.397035 8.771749 8.476582 39 H 9.261952 9.714800 10.001717 10.371949 10.229816 40 H 8.306339 8.542876 8.202823 8.235125 8.266123 41 H 5.936942 6.333022 6.118728 6.072883 5.935511 42 H 4.305260 5.242192 5.253402 4.230493 2.932730 43 H 4.676233 5.872492 6.281184 5.509597 4.187857 21 22 23 24 25 21 C 0.000000 22 C 1.477494 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612667 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096933 4.721636 3.025054 2.507420 1.400788 27 C 7.281521 5.973487 4.408038 3.778605 2.421870 28 C 7.448667 6.305939 5.209626 4.268496 2.793599 29 C 6.486131 5.516512 4.953220 3.763931 2.421398 30 C 5.124802 4.130417 3.771735 2.484810 1.400264 31 C 8.829765 7.726979 6.623921 5.706901 4.232016 32 H 6.321305 7.339927 9.052541 9.476331 10.909268 33 H 4.999047 6.449837 8.782947 8.594972 9.769436 34 H 2.969140 3.077022 4.280077 4.703085 6.054305 35 H 4.841402 5.243142 6.652521 6.263876 6.981093 36 H 1.085548 2.129266 4.483626 3.906538 4.937327 37 H 4.931064 3.482313 1.080016 2.211308 2.944221 38 H 6.291840 4.839867 2.725623 2.734128 2.161297 39 H 8.227163 6.869155 5.071902 4.655411 3.406643 40 H 6.949109 6.155193 5.896389 4.634514 3.406246 41 H 4.466450 3.729724 4.035385 2.673208 2.145416 42 H 2.752656 4.145294 6.481074 6.199355 7.341289 43 H 3.076896 4.101365 6.080543 6.111890 7.380167 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926644 13.249837 13.639910 12.770323 11.392989 33 H 11.046680 12.169633 12.156907 11.016211 9.767014 34 H 6.987777 8.268436 8.716422 7.998895 6.666693 35 H 8.113900 8.972547 8.842512 7.824537 6.827665 36 H 6.255961 7.319323 7.302886 6.216876 4.927156 37 H 2.915008 4.248630 5.283823 5.309248 4.310805 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599481 9.712778 9.737410 8.652873 7.386931 43 H 8.469112 9.681011 9.932958 9.029761 7.719457 31 32 33 34 35 31 C 0.000000 32 H 15.055167 0.000000 33 H 13.448014 4.165316 0.000000 34 H 10.114871 5.563427 6.090493 0.000000 35 H 9.972507 8.010224 6.995506 4.185515 0.000000 36 H 8.621951 6.890954 4.865840 3.979690 5.081207 37 H 6.626595 9.742623 9.760777 4.969243 7.443527 38 H 4.587935 11.772310 11.255382 6.879506 8.490195 39 H 2.672046 14.060920 13.147972 9.054612 9.897577 40 H 2.673183 13.251736 11.202809 8.614155 7.985160 41 H 4.603185 10.767605 8.885528 6.259236 6.130260 42 H 11.044851 5.193443 2.568810 4.792213 6.214309 43 H 11.292362 4.797404 3.536040 4.764023 7.282512 36 37 38 39 40 36 H 0.000000 37 H 5.557391 0.000000 38 H 6.605433 2.255844 0.000000 39 H 8.318911 4.703383 2.462613 0.000000 40 H 6.540214 6.331032 4.957273 4.297940 0.000000 41 H 4.123398 4.781248 4.293426 4.957438 2.486198 42 H 2.492690 7.489865 8.827356 10.679819 8.921231 43 H 3.226482 6.963454 8.497838 10.548341 9.471192 41 42 43 41 H 0.000000 42 H 6.571064 0.000000 43 H 7.095858 1.782416 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): 0.3255873 0.0636694 0.0617262 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 2864.6320098370 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000063 0.000053 -0.000035 Rot= 1.000000 -0.000001 0.000001 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3071 440. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3216 971. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001733 -0.000000557 0.000000016 2 9 -0.000000681 -0.000002191 0.000000398 3 9 -0.000001826 0.000001318 -0.000000185 4 8 0.000001232 0.000000717 -0.000000078 5 1 0.000001175 0.000000930 -0.000000327 6 7 -0.000000871 0.000002384 -0.000000346 7 7 0.000000739 0.000001930 -0.000000323 8 7 -0.000000169 0.000002085 -0.000000372 9 7 0.000000085 0.000000060 0.000000165 10 7 -0.000000248 -0.000002074 0.000000452 11 6 0.000000414 0.000001988 -0.000000712 12 6 -0.000000538 0.000002482 -0.000000290 13 6 -0.000000014 0.000002142 -0.000000238 14 6 0.000000133 0.000000852 -0.000000164 15 6 -0.000000617 0.000000399 0.000000308 16 6 -0.000000116 -0.000000789 0.000000157 17 6 -0.000000740 -0.000001475 0.000000229 18 6 -0.000001944 -0.000000589 0.000000239 19 6 -0.000002463 -0.000000967 0.000000367 20 6 -0.000001307 0.000000714 -0.000000094 21 6 -0.000000005 0.000000858 -0.000000414 22 6 0.000000329 -0.000000118 -0.000000035 23 6 0.000001505 -0.000000961 0.000000085 24 6 0.000001100 -0.000000693 0.000000032 25 6 0.000000610 -0.000001035 0.000000047 26 6 0.000001261 -0.000001560 0.000000329 27 6 0.000001040 -0.000001957 0.000000107 28 6 0.000000182 -0.000001367 0.000000427 29 6 -0.000000473 -0.000001126 0.000000137 30 6 -0.000000264 -0.000000647 0.000000199 31 6 -0.000000061 -0.000001970 0.000000085 32 1 0.000000672 0.000001747 -0.000000251 33 1 -0.000001371 0.000002824 -0.000000399 34 1 0.000000510 -0.000000827 0.000000133 35 1 -0.000002259 -0.000001860 0.000000389 36 1 -0.000000584 0.000000926 -0.000000115 37 1 0.000002306 -0.000001327 0.000000030 38 1 0.000002027 -0.000001551 0.000000153 39 1 0.000001621 -0.000002111 0.000000267 40 1 -0.000001214 -0.000000975 0.000000226 41 1 -0.000000798 -0.000000486 0.000000164 42 1 -0.000000721 0.000002280 -0.000000370 43 1 0.000000609 0.000002576 -0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002824 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 0.000000454 RMS 0.000000077 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 77 DE= -9.09D-13 DEPred=-3.57D-11 R= 2.55D-02 Trust test= 2.55D-02 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00168 0.00236 0.00413 0.01049 0.01141 Eigenvalues --- 0.01341 0.01534 0.01573 0.01757 0.01796 Eigenvalues --- 0.01803 0.01895 0.01908 0.02045 0.02085 Eigenvalues --- 0.02100 0.02146 0.02152 0.02183 0.02189 Eigenvalues --- 0.02205 0.02218 0.02237 0.02364 0.02402 Eigenvalues --- 0.02508 0.02517 0.02560 0.02587 0.02647 Eigenvalues --- 0.03140 0.03393 0.04645 0.05338 0.05728 Eigenvalues --- 0.05884 0.06157 0.06536 0.07104 0.07635 Eigenvalues --- 0.08278 0.09062 0.09197 0.11098 0.12775 Eigenvalues --- 0.13052 0.14238 0.15769 0.15892 0.15965 Eigenvalues --- 0.15996 0.16004 0.16008 0.16047 0.16120 Eigenvalues --- 0.16629 0.17396 0.17857 0.20446 0.21070 Eigenvalues --- 0.21990 0.22253 0.22732 0.22924 0.23517 Eigenvalues --- 0.23824 0.24007 0.24344 0.24609 0.24939 Eigenvalues --- 0.25015 0.25298 0.25983 0.26276 0.28136 Eigenvalues --- 0.29436 0.29903 0.30928 0.31592 0.33017 Eigenvalues --- 0.33263 0.33579 0.34385 0.34442 0.34836 Eigenvalues --- 0.35014 0.35134 0.35243 0.35296 0.35399 Eigenvalues --- 0.35430 0.35483 0.35584 0.35702 0.35902 Eigenvalues --- 0.35960 0.36290 0.37228 0.40182 0.42114 Eigenvalues --- 0.42490 0.43550 0.45781 0.46068 0.46248 Eigenvalues --- 0.46741 0.47764 0.48496 0.48920 0.49419 Eigenvalues --- 0.50410 0.51061 0.52048 0.52405 0.53862 Eigenvalues --- 0.54804 0.55877 0.56935 0.58773 0.61655 Eigenvalues --- 0.64947 0.67350 1.29879 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-6.80425753D-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= 1.68343965D-03 Quartic linear search produced a step of -0.52753. Iteration 1 RMS(Cart)= 0.00002879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 -0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 -0.00000 0.00000 -0.00000 3.24046 R3 2.53227 0.00000 -0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 -0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 -0.00000 0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 -0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 -0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 0.00000 0.00000 -0.00000 0.00000 2.45647 R14 2.60288 -0.00000 -0.00000 0.00000 0.00000 2.60288 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 -0.00000 -0.00000 0.00000 -0.00000 2.04129 R17 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 -0.00000 0.00000 -0.00000 0.00000 2.05492 R20 2.06688 -0.00000 -0.00000 0.00000 -0.00000 2.06688 R21 2.93627 0.00000 -0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 -0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 -0.00000 0.00000 -0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 -0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 0.00000 -0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 -0.00000 -0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 -0.00000 0.00000 -0.00000 2.05637 R31 2.51083 -0.00000 -0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 -0.00000 -0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 0.00000 0.00000 -0.00000 0.00000 2.58511 R35 2.04093 -0.00000 -0.00000 0.00000 -0.00000 2.04093 R36 2.78739 0.00000 0.00000 -0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 -0.00000 0.00000 2.64612 R39 2.61854 -0.00000 -0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 -0.00000 -0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 -0.00000 -0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 -0.00000 0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 -0.00000 0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 -0.00000 0.00000 -0.00000 2.62076 R46 2.04899 -0.00000 -0.00000 0.00000 0.00000 2.04899 R47 2.04752 -0.00000 -0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 -0.00000 0.00000 -0.00000 1.55228 A2 1.87132 -0.00000 -0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 -0.00000 0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 -0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 -0.00000 -0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 -0.00000 0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 -0.00000 0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 -0.00000 -0.00000 0.00000 0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 -0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 -0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 -0.00000 -0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 -0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 -0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 -0.00000 -0.00000 -0.00000 2.11906 A25 2.10533 -0.00000 -0.00000 -0.00000 -0.00000 2.10533 A26 2.03695 0.00000 0.00000 0.00000 0.00000 2.03695 A27 2.14564 -0.00000 0.00000 -0.00000 0.00000 2.14564 A28 1.94359 -0.00000 -0.00000 0.00000 -0.00000 1.94359 A29 2.07750 -0.00000 -0.00000 -0.00000 -0.00000 2.07750 A30 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A31 2.10126 0.00000 0.00000 0.00000 0.00000 2.10126 A32 2.08428 0.00000 -0.00000 -0.00000 -0.00000 2.08428 A33 2.09755 -0.00000 -0.00000 -0.00000 -0.00000 2.09755 A34 2.11203 0.00000 0.00000 0.00000 0.00000 2.11204 A35 2.07474 -0.00000 -0.00000 -0.00000 -0.00000 2.07474 A36 2.07906 0.00000 0.00000 0.00000 0.00000 2.07906 A37 2.00526 -0.00000 -0.00000 -0.00000 -0.00000 2.00525 A38 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 A39 2.18534 0.00000 0.00000 0.00000 0.00000 2.18534 A40 2.17334 0.00000 0.00000 0.00000 0.00001 2.17335 A41 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 A42 2.13774 0.00000 0.00000 0.00000 0.00000 2.13774 A43 2.07011 -0.00000 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2.10697 A62 2.09928 -0.00000 0.00000 0.00000 0.00000 2.09928 A63 2.07689 0.00000 -0.00000 -0.00000 -0.00000 2.07689 A64 2.08816 -0.00000 0.00000 -0.00000 0.00000 2.08816 A65 2.10397 0.00000 -0.00000 0.00000 0.00000 2.10397 A66 2.09104 -0.00000 -0.00000 -0.00000 -0.00000 2.09104 A67 2.09768 0.00000 -0.00000 -0.00000 -0.00000 2.09768 A68 2.09157 -0.00000 0.00000 0.00000 0.00000 2.09157 A69 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A70 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A71 2.09044 -0.00000 -0.00000 -0.00000 -0.00000 2.09044 A72 2.10341 -0.00000 -0.00000 0.00000 -0.00000 2.10341 A73 2.10547 -0.00000 0.00000 0.00000 0.00000 2.10547 A74 2.07582 0.00000 -0.00000 0.00000 -0.00000 2.07581 A75 2.10190 -0.00000 -0.00000 -0.00000 -0.00000 2.10190 A76 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A77 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.01086 0.00000 0.00000 -0.00000 0.00000 0.01086 D2 3.14040 0.00000 0.00000 -0.00000 0.00000 3.14041 D3 -0.01220 -0.00000 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0.00000 0.00000 -0.04510 D40 -2.56303 0.00000 0.00000 0.00000 0.00000 -2.56303 D41 2.45539 0.00000 0.00000 0.00000 0.00000 2.45539 D42 -0.06255 0.00000 0.00000 0.00000 0.00001 -0.06254 D43 0.07343 -0.00000 -0.00000 -0.00000 -0.00000 0.07343 D44 2.66170 -0.00000 -0.00000 -0.00000 -0.00000 2.66170 D45 -2.38732 -0.00000 -0.00000 -0.00000 -0.00000 -2.38733 D46 0.20095 -0.00000 -0.00000 -0.00000 -0.00000 0.20094 D47 -2.88943 0.00000 -0.00000 -0.00000 -0.00000 -2.88943 D48 0.26671 0.00000 -0.00000 0.00000 -0.00000 0.26671 D49 -0.30207 -0.00000 -0.00000 -0.00000 -0.00001 -0.30208 D50 2.85406 -0.00000 -0.00000 -0.00000 -0.00000 2.85406 D51 2.27139 0.00000 -0.00001 -0.00000 -0.00001 2.27139 D52 -0.85565 0.00000 -0.00000 0.00000 -0.00000 -0.85566 D53 0.10087 0.00000 0.00001 0.00000 0.00001 0.10088 D54 3.08462 -0.00000 0.00000 -0.00000 0.00000 3.08463 D55 -2.44613 0.00000 0.00001 0.00000 0.00001 -2.44612 D56 0.53762 -0.00000 0.00000 0.00000 0.00001 0.53763 D57 1.27397 0.00000 0.00001 0.00000 0.00001 1.27399 D58 -2.02546 -0.00000 0.00001 0.00000 0.00001 -2.02545 D59 -0.19238 -0.00000 0.00000 0.00000 0.00000 -0.19238 D60 -2.54930 -0.00000 0.00000 0.00000 0.00000 -2.54930 D61 2.32753 -0.00000 -0.00000 0.00000 0.00000 2.32753 D62 -0.02939 -0.00000 -0.00000 0.00000 -0.00000 -0.02939 D63 3.13785 -0.00000 0.00000 0.00000 0.00000 3.13785 D64 -0.20508 -0.00000 0.00000 0.00000 0.00000 -0.20508 D65 -0.01840 -0.00000 0.00000 -0.00000 -0.00000 -0.01840 D66 2.92186 -0.00000 0.00000 -0.00000 0.00000 2.92186 D67 -2.82269 -0.00000 0.00000 -0.00000 0.00000 -2.82269 D68 0.53623 -0.00000 0.00000 0.00000 0.00000 0.53623 D69 0.51590 -0.00000 0.00000 -0.00000 0.00000 0.51590 D70 -2.40837 0.00000 0.00000 0.00000 0.00000 -2.40836 D71 -0.28212 0.00000 0.00000 0.00000 0.00000 -0.28212 D72 2.62558 -0.00000 -0.00000 -0.00000 -0.00000 2.62557 D73 2.72194 -0.00000 -0.00001 -0.00000 -0.00001 2.72193 D74 -0.25476 -0.00000 -0.00000 -0.00000 -0.00000 -0.25477 D75 -0.14305 -0.00000 -0.00000 0.00001 0.00001 -0.14304 D76 2.98584 -0.00000 0.00000 0.00001 0.00001 2.98585 D77 1.17345 0.00000 -0.00000 0.00001 0.00001 1.17346 D78 -1.98084 0.00000 0.00000 0.00000 0.00001 -1.98084 D79 -2.75552 -0.00000 0.00000 0.00001 0.00001 -2.75551 D80 0.37337 -0.00000 0.00000 0.00001 0.00001 0.37338 D81 0.01167 0.00000 0.00000 -0.00000 0.00000 0.01167 D82 -3.13821 0.00000 0.00000 0.00000 0.00000 -3.13821 D83 -3.12471 0.00000 -0.00000 -0.00000 -0.00001 -3.12472 D84 0.00859 -0.00000 -0.00000 -0.00000 -0.00000 0.00859 D85 -3.00732 -0.00000 -0.00005 -0.00000 -0.00005 -3.00737 D86 0.13498 -0.00000 -0.00005 -0.00000 -0.00005 0.13493 D87 0.14291 -0.00000 -0.00005 -0.00000 -0.00005 0.14286 D88 -2.99798 -0.00000 -0.00005 -0.00000 -0.00005 -2.99803 D89 -3.13341 -0.00000 -0.00000 -0.00000 -0.00000 -3.13341 D90 0.01837 -0.00000 -0.00001 -0.00000 -0.00001 0.01836 D91 0.00748 0.00000 -0.00000 -0.00000 -0.00000 0.00748 D92 -3.12392 -0.00000 -0.00001 -0.00000 -0.00001 -3.12393 D93 3.13491 0.00000 0.00000 0.00000 0.00000 3.13492 D94 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D95 -0.00599 0.00000 0.00000 0.00000 0.00000 -0.00599 D96 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 -0.00000 0.00000 -0.00000 -3.14051 D99 3.12769 -0.00000 0.00000 0.00000 0.00000 3.12770 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 -0.00000 0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 -0.00000 0.00000 -3.14007 D103 3.13534 -0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.14002 0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 0.00000 -0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 -0.00000 -0.00000 0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 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 0.000029 0.000004 NO Predicted change in Energy=-1.812114D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582887 5.331205 7.264144 2 9 0 -1.125998 7.964933 3.820219 3 9 0 3.877102 9.621369 3.832062 4 8 0 3.100059 5.639933 4.899422 5 1 0 3.275073 5.388970 3.970581 6 7 0 5.296554 7.400554 0.961292 7 7 0 4.416018 5.999740 2.488756 8 7 0 4.967716 7.072052 3.097031 9 7 0 2.037247 7.549117 8.475043 10 7 0 -0.334695 9.377311 15.478920 11 6 0 4.635386 6.244793 1.209160 12 6 0 5.483605 7.895707 2.170857 13 6 0 4.926132 7.189511 4.545750 14 6 0 3.519082 6.945284 5.055738 15 6 0 2.407029 8.020745 4.910693 16 6 0 1.047494 7.532794 4.565270 17 6 0 0.103317 8.392321 4.139257 18 6 0 0.339763 9.824194 4.264397 19 6 0 1.628869 10.191349 4.201985 20 6 0 2.656130 9.361248 4.347048 21 6 0 3.043500 7.598258 6.287086 22 6 0 2.260649 6.935970 7.350810 23 6 0 0.956791 5.544710 8.846192 24 6 0 1.298774 6.773332 9.341066 25 6 0 0.947366 7.316159 10.666790 26 6 0 0.338623 6.517203 11.643166 27 6 0 0.005186 7.042985 12.881091 28 6 0 0.283821 8.385917 13.160688 29 6 0 0.896991 9.192527 12.196455 30 6 0 1.225051 8.656930 10.959988 31 6 0 -0.058799 8.935567 14.445032 32 1 0 4.306285 5.565845 0.436140 33 1 0 5.967372 8.828052 2.423262 34 1 0 0.817136 6.480083 4.671913 35 1 0 -0.478084 10.459477 4.598598 36 1 0 3.666282 8.391692 6.688359 37 1 0 0.375615 4.764114 9.314527 38 1 0 0.129822 5.471869 11.442307 39 1 0 -0.464965 6.421838 13.635078 40 1 0 1.111075 10.231531 12.420733 41 1 0 1.700010 9.271282 10.204372 42 1 0 5.297154 8.175390 4.815671 43 1 0 5.570573 6.422137 4.984050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112260 0.000000 3 F 5.953832 5.270192 0.000000 4 O 2.826488 4.942657 4.194626 0.000000 5 H 3.703294 5.101727 4.277245 0.977936 0.000000 6 N 7.602596 7.052741 3.897201 4.840790 4.145922 7 N 5.592665 6.028990 3.900141 2.769932 1.967384 8 N 5.643797 6.201095 2.868575 2.964409 2.541829 9 N 2.567461 5.643262 5.407085 4.190420 5.146710 10 N 9.355782 11.770569 12.387417 11.734194 12.703510 11 C 6.842165 6.555154 4.342335 4.042415 3.195047 12 C 6.908968 6.812638 2.884157 4.267889 3.794779 13 C 4.692574 6.144586 2.742944 2.420913 2.509733 14 C 3.351292 4.913548 2.964286 1.379840 1.912909 15 C 3.667638 3.697909 2.426222 2.479654 2.926354 16 C 3.523856 2.337929 3.592550 2.812046 3.148292 17 C 4.617843 1.340022 3.980752 4.139318 4.371339 18 C 5.543536 2.408859 3.569429 5.052775 5.326686 19 C 5.744557 3.562578 2.348675 4.833860 5.081966 20 C 5.089454 4.065924 1.350424 3.788189 4.037797 21 C 2.868373 4.858456 3.288618 2.400802 3.209482 22 C 1.744174 4.999321 4.712311 2.897176 3.853338 23 C 1.714776 5.954485 7.091464 4.492177 5.400951 24 C 2.544417 6.146477 6.716265 4.925183 5.887642 25 C 3.990229 7.182985 7.785297 6.380153 7.346530 26 C 4.704320 8.089471 9.119760 7.339838 8.292419 27 C 6.080249 9.177634 10.174710 8.674897 9.634579 28 C 6.766688 9.455642 10.072799 9.149871 10.118663 29 C 6.301425 8.704068 8.889772 8.409585 9.369489 30 C 4.984752 7.548681 7.666214 7.024840 7.983355 31 C 8.200714 10.722299 11.340052 10.581033 11.550202 32 H 7.354835 6.835006 5.306953 4.623998 3.686049 33 H 7.408494 7.280959 2.642593 4.951460 4.633568 34 H 2.936998 2.589582 4.465021 2.443225 2.779181 35 H 6.136115 2.692287 4.500850 6.010126 6.339608 36 H 3.746818 5.601276 3.116886 3.330628 4.068869 37 H 2.446052 6.533568 8.118545 5.261446 6.111879 38 H 4.425859 8.117184 9.443319 7.187481 8.107167 39 H 6.780264 9.957387 11.188819 9.467442 10.414279 40 H 7.129251 9.171194 9.043699 9.033768 9.976891 41 H 4.917608 7.102835 6.743043 6.579463 7.510880 42 H 5.280169 6.503237 2.252751 3.356008 3.545014 43 H 4.721292 6.969848 3.798685 2.592768 2.713646 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191557 6.625312 6.143146 0.000000 10 N 15.696498 14.238035 13.665319 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825895 15.431799 12 C 1.320307 2.198975 1.342515 7.193071 14.599737 13 C 3.609721 2.430431 1.454067 4.890226 12.328706 14 C 4.486777 2.878880 2.439497 3.775194 11.375811 15 C 4.932723 3.739824 3.278186 3.614383 11.002034 16 C 5.573208 4.243715 4.211430 4.033139 11.154392 17 C 6.168693 5.200768 5.147011 4.821838 11.390787 18 C 6.430732 5.864743 5.509535 5.078088 11.243671 19 C 5.634052 5.317231 4.700939 5.040554 11.475517 20 C 4.720116 4.224949 3.485166 4.550514 11.526659 21 C 5.786140 4.343545 3.762439 2.408758 9.953243 22 C 7.089323 5.400159 5.043943 1.299907 8.874803 23 C 9.189632 7.251917 7.174478 2.307117 7.768517 24 C 9.305711 7.567682 7.248334 1.377382 6.864560 25 C 10.635753 8.980242 8.574616 2.458834 5.389678 26 C 11.809480 10.034747 9.735131 3.739943 4.831830 27 C 13.046380 11.337744 10.970659 4.878391 3.509033 28 C 13.225872 11.690125 11.177759 5.072475 2.596079 29 C 12.198205 10.808185 10.191503 4.224913 3.510808 30 C 10.868741 9.434230 8.851297 2.839342 4.834512 31 C 14.589287 13.099451 12.550524 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585212 16.197259 33 H 2.150605 3.226506 2.129980 7.328411 14.507514 34 H 5.889071 4.236609 4.478615 4.134646 11.247757 35 H 7.478867 6.949311 6.586811 5.461128 10.934946 36 H 6.036508 4.890829 4.041387 2.560455 9.708411 37 H 10.047039 8.027627 8.066674 3.349925 7.732132 38 H 11.843420 9.940634 9.778007 4.093639 5.635823 39 H 13.956283 12.175494 11.873804 5.844466 3.485907 40 H 12.524035 11.290478 10.572956 4.860207 3.488904 41 H 10.093031 8.809678 8.125811 2.463769 5.654390 42 H 3.931489 3.305207 2.068721 4.940669 12.118879 43 H 4.149092 2.781710 2.084866 5.093281 12.399498 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617347 1.516418 0.000000 15 C 4.671287 4.121608 2.677687 1.553806 0.000000 16 C 5.078915 5.054107 3.893848 2.587367 1.485177 17 C 5.808355 5.750541 4.987136 3.821165 2.457697 18 C 6.371731 5.878868 5.296743 4.361469 2.818460 19 C 5.794087 4.924880 4.472264 3.852108 2.412327 20 C 4.845212 3.857231 3.147829 2.661542 1.475362 21 C 5.491020 4.794364 2.596849 1.472674 1.574181 22 C 6.620949 6.175796 3.877814 2.617459 2.674385 23 C 8.505670 8.401150 6.079049 4.784817 4.870533 24 C 8.805693 8.377615 6.027104 4.829427 4.734182 25 C 10.207648 9.648535 7.301626 6.183459 5.979942 26 C 11.287376 10.867187 8.477650 7.327535 7.201745 27 C 12.582123 12.060237 9.680655 8.578645 8.381653 28 C 12.898044 12.167762 9.858985 8.844916 8.526651 29 C 11.974364 11.100963 8.875772 7.931916 7.532305 30 C 10.607894 9.796099 7.549421 6.561438 6.196432 31 C 14.299089 13.507587 11.220251 10.243109 9.890441 32 H 1.080202 3.134259 4.461994 4.885001 5.445671 33 H 3.149835 1.080281 2.876448 4.058186 4.417590 34 H 5.159947 5.480438 4.171696 2.768437 2.226750 35 H 7.443079 6.928823 6.316725 5.341897 3.790606 36 H 5.964055 4.894536 2.761020 2.186141 2.209845 37 H 9.275507 9.323651 7.023603 5.725048 5.841751 38 H 11.207801 10.977147 8.574227 7.378772 7.371867 39 H 13.433107 12.999467 10.595713 9.473737 9.323076 40 H 12.410247 11.385739 9.264119 8.416713 7.935224 41 H 9.934279 8.985831 6.838248 5.935294 5.485139 42 H 4.143919 2.666088 1.087416 2.175393 2.895818 43 H 3.893048 3.176952 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745521 2.359608 1.341824 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636849 3.726712 4.044287 3.615652 2.649893 22 C 3.096317 4.133897 4.643015 4.572935 3.880845 23 C 4.720911 5.567094 6.299806 6.603908 6.139708 24 C 4.842330 5.577550 6.000003 6.180773 5.786185 25 C 6.106186 6.669275 6.902902 7.108084 6.858673 26 C 7.185440 7.738223 8.085940 8.398527 8.166564 27 C 8.395189 8.845903 9.060601 9.374189 9.232103 28 C 8.671345 9.023239 9.011979 9.237266 9.179290 29 C 7.811041 8.135643 7.976657 8.089798 8.045883 30 C 6.495200 6.917418 6.853990 6.941765 6.802574 31 C 10.039988 10.321356 10.227113 10.456826 10.465243 32 H 5.615898 6.274311 6.965801 6.537999 5.694146 33 H 5.520062 6.125491 6.004337 4.883139 3.866468 34 H 1.082884 2.109482 3.402504 3.827955 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330568 36 H 3.478974 4.380941 4.358140 3.684002 2.728036 37 H 5.538272 6.326251 7.149092 7.560662 7.142145 38 H 7.237622 7.865384 8.396976 8.771709 8.476567 39 H 9.261921 9.714749 10.001664 10.371913 10.229802 40 H 8.306355 8.542899 8.202845 8.235141 8.266135 41 H 5.936968 6.333057 6.118765 6.072909 5.935528 42 H 4.305257 5.242188 5.253397 4.230486 2.932724 43 H 4.676236 5.872495 6.281184 5.509593 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096937 4.721638 3.025053 2.507420 1.400788 27 C 7.281523 5.973489 4.408037 3.778605 2.421870 28 C 7.448667 6.305939 5.209628 4.268497 2.793600 29 C 6.486127 5.516510 4.953223 3.763932 2.421399 30 C 5.124798 4.130415 3.771738 2.484810 1.400264 31 C 8.829764 7.726979 6.623923 5.706902 4.232016 32 H 6.321305 7.339927 9.052543 9.476332 10.909268 33 H 4.999056 6.449845 8.782954 8.594981 9.769444 34 H 2.969140 3.077019 4.280073 4.703080 6.054298 35 H 4.841396 5.243131 6.652507 6.263856 6.981068 36 H 1.085548 2.129266 4.483625 3.906538 4.937327 37 H 4.931064 3.482312 1.080016 2.211308 2.944223 38 H 6.291848 4.839872 2.725618 2.734130 2.161298 39 H 8.227167 6.869157 5.071901 4.655412 3.406643 40 H 6.949102 6.155190 5.896393 4.634514 3.406246 41 H 4.466442 3.729720 4.035390 2.673208 2.145416 42 H 2.752653 4.145293 6.481075 6.199356 7.341289 43 H 3.076892 4.101363 6.080543 6.111890 7.380167 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926645 13.249838 13.639910 12.770322 11.392988 33 H 11.046695 12.169647 12.156914 11.016211 9.767015 34 H 6.987755 8.268417 8.716416 7.998904 6.666703 35 H 8.113845 8.972494 8.842484 7.824540 6.827673 36 H 6.255968 7.319328 7.302884 6.216867 4.927147 37 H 2.915005 4.248629 5.283827 5.309255 4.310811 38 H 1.084743 2.134020 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599494 9.712789 9.737409 8.652859 7.386916 43 H 8.469131 9.681025 9.932955 9.029741 7.719436 31 32 33 34 35 31 C 0.000000 32 H 15.055166 0.000000 33 H 13.448020 4.165316 0.000000 34 H 10.114866 5.563431 6.090511 0.000000 35 H 9.972480 8.010236 6.995537 4.185516 0.000000 36 H 8.621949 6.890954 4.865848 3.979690 5.081201 37 H 6.626599 9.742623 9.760783 4.969241 7.443517 38 H 4.587934 11.772314 11.255404 6.879471 8.490120 39 H 2.672046 14.060922 13.147990 9.054584 9.897508 40 H 2.673183 13.251735 11.202804 8.614173 7.985186 41 H 4.603185 10.767604 8.885522 6.259261 6.130302 42 H 11.044849 5.193442 2.568809 4.792211 6.214302 43 H 11.292358 4.797410 3.536030 4.764027 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605448 2.255832 0.000000 39 H 8.318920 4.703380 2.462612 0.000000 40 H 6.540200 6.331040 4.957273 4.297940 0.000000 41 H 4.123379 4.781256 4.293427 4.957438 2.486198 42 H 2.492687 7.489864 8.827380 10.679836 8.921208 43 H 3.226475 6.963453 8.497874 10.548365 9.471160 41 42 43 41 H 0.000000 42 H 6.571036 0.000000 43 H 7.095819 1.782416 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): 0.3255872 0.0636694 0.0617263 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 2864.6319262650 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000041 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1464. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2838 1353. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1464. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2494 1722. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001689 -0.000000431 -0.000000038 2 9 -0.000000550 -0.000002170 0.000000431 3 9 -0.000001791 0.000001351 -0.000000146 4 8 0.000001160 0.000000725 -0.000000166 5 1 0.000001216 0.000000906 -0.000000233 6 7 -0.000000654 0.000002432 -0.000000331 7 7 0.000000636 0.000001761 -0.000000309 8 7 -0.000000121 0.000002098 -0.000000299 9 7 0.000000254 -0.000000139 0.000000083 10 7 -0.000000269 -0.000002090 0.000000401 11 6 0.000000354 0.000002048 -0.000000432 12 6 -0.000000726 0.000002531 -0.000000462 13 6 0.000000032 0.000002054 -0.000000344 14 6 0.000000193 0.000000901 -0.000000220 15 6 -0.000000584 0.000000347 0.000000108 16 6 -0.000000240 -0.000000687 0.000000114 17 6 -0.000000899 -0.000001454 0.000000237 18 6 -0.000001996 -0.000001085 0.000000315 19 6 -0.000002158 -0.000000410 0.000000223 20 6 -0.000001503 0.000000501 -0.000000057 21 6 -0.000000091 0.000000680 -0.000000179 22 6 0.000000435 -0.000000012 -0.000000037 23 6 0.000001630 -0.000000923 0.000000067 24 6 0.000000888 -0.000000683 0.000000056 25 6 0.000000634 -0.000001012 0.000000092 26 6 0.000001330 -0.000001491 0.000000231 27 6 0.000001086 -0.000001794 0.000000221 28 6 0.000000168 -0.000001539 0.000000293 29 6 -0.000000514 -0.000001117 0.000000171 30 6 -0.000000320 -0.000000769 0.000000174 31 6 -0.000000053 -0.000001907 0.000000224 32 1 0.000000671 0.000001768 -0.000000289 33 1 -0.000001396 0.000002864 -0.000000391 34 1 0.000000520 -0.000000861 0.000000136 35 1 -0.000002295 -0.000001799 0.000000396 36 1 -0.000000566 0.000001064 -0.000000119 37 1 0.000002277 -0.000001348 0.000000083 38 1 0.000002062 -0.000001618 0.000000161 39 1 0.000001645 -0.000002119 0.000000267 40 1 -0.000001249 -0.000000961 0.000000218 41 1 -0.000000826 -0.000000457 0.000000123 42 1 -0.000000665 0.000002333 -0.000000337 43 1 0.000000588 0.000002513 -0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002864 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 0.000000136 RMS 0.000000028 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 78 DE= 2.27D-12 DEPred=-1.81D-11 R=-1.25D-01 Trust test=-1.25D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00141 0.00242 0.00424 0.01059 0.01144 Eigenvalues --- 0.01345 0.01536 0.01570 0.01758 0.01796 Eigenvalues --- 0.01803 0.01897 0.01908 0.02044 0.02085 Eigenvalues --- 0.02100 0.02146 0.02152 0.02183 0.02189 Eigenvalues --- 0.02205 0.02218 0.02238 0.02365 0.02404 Eigenvalues --- 0.02510 0.02519 0.02560 0.02587 0.02647 Eigenvalues --- 0.03140 0.03379 0.04646 0.05335 0.05725 Eigenvalues --- 0.05888 0.06188 0.06538 0.07104 0.07649 Eigenvalues --- 0.08288 0.09077 0.09196 0.11119 0.12770 Eigenvalues --- 0.13056 0.14235 0.15770 0.15891 0.15966 Eigenvalues --- 0.15996 0.16004 0.16008 0.16051 0.16121 Eigenvalues --- 0.16629 0.17412 0.17864 0.20450 0.21092 Eigenvalues --- 0.21991 0.22248 0.22748 0.22924 0.23525 Eigenvalues --- 0.23823 0.24028 0.24347 0.24619 0.24947 Eigenvalues --- 0.25015 0.25312 0.25993 0.26279 0.28116 Eigenvalues --- 0.29424 0.29894 0.30997 0.31576 0.32991 Eigenvalues --- 0.33266 0.33558 0.34391 0.34441 0.34843 Eigenvalues --- 0.35011 0.35135 0.35246 0.35297 0.35400 Eigenvalues --- 0.35430 0.35481 0.35586 0.35704 0.35904 Eigenvalues --- 0.35961 0.36297 0.37198 0.40215 0.42106 Eigenvalues --- 0.42489 0.43563 0.45782 0.46077 0.46331 Eigenvalues --- 0.46785 0.47776 0.48508 0.48954 0.49427 Eigenvalues --- 0.50584 0.51052 0.52050 0.52382 0.53855 Eigenvalues --- 0.54830 0.55919 0.56918 0.58779 0.61678 Eigenvalues --- 0.64973 0.67344 1.29882 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.72625398D-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: 0.52719 0.47281 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 -0.00000 0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 0.00000 2.55193 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60752 0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 0.00000 2.55942 R8 2.49502 -0.00000 -0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 0.00000 2.55234 R10 2.49668 0.00000 -0.00000 0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 -0.00000 0.00000 -0.00000 2.74779 R13 2.45647 0.00000 -0.00000 0.00000 0.00000 2.45647 R14 2.60288 -0.00000 -0.00000 -0.00000 -0.00000 2.60288 R15 2.18766 0.00000 -0.00000 0.00000 -0.00000 2.18766 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R18 2.86562 0.00000 -0.00000 0.00000 0.00000 2.86562 R19 2.05492 0.00000 -0.00000 0.00000 -0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 0.00000 0.00000 -0.00000 0.00000 2.93627 R22 2.78295 0.00000 -0.00000 0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 -0.00000 0.00000 -0.00000 2.80658 R24 2.78803 0.00000 -0.00000 0.00000 -0.00000 2.78803 R25 2.97477 -0.00000 0.00000 -0.00000 0.00000 2.97477 R26 2.54359 -0.00000 0.00000 -0.00000 0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 0.00000 2.04635 R28 2.75267 0.00000 -0.00000 0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 -0.00000 0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00000 0.00000 2.51083 R32 2.79206 0.00000 -0.00000 0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 -0.00000 0.00000 2.05139 R34 2.58511 0.00000 -0.00000 0.00000 -0.00000 2.58511 R35 2.04093 -0.00000 0.00000 -0.00000 0.00000 2.04093 R36 2.78739 -0.00000 -0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 0.00000 -0.00000 0.00000 -0.00000 2.64711 R38 2.64612 0.00000 -0.00000 0.00000 -0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 0.00000 2.61854 R40 2.04987 -0.00000 0.00000 -0.00000 0.00000 2.04987 R41 2.64513 0.00000 -0.00000 0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 -0.00000 -0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 -0.00000 0.00000 -0.00000 0.00000 1.87132 A3 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D91 0.00748 -0.00000 0.00000 0.00000 0.00000 0.00748 D92 -3.12393 0.00000 0.00000 0.00000 0.00000 -3.12392 D93 3.13492 -0.00000 -0.00000 0.00000 -0.00000 3.13492 D94 -0.00544 0.00000 -0.00000 0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 -0.00000 0.00000 -0.00000 -0.00599 D96 3.13684 0.00000 -0.00000 -0.00000 -0.00000 3.13684 D97 -0.00384 0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12770 -0.00000 -0.00000 -0.00000 -0.00000 3.12769 D100 -0.00897 -0.00000 -0.00000 0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 -0.00000 0.00000 -0.00000 -0.00136 D102 -3.14007 -0.00000 -0.00000 0.00000 0.00000 -3.14006 D103 3.13534 -0.00000 -0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 -0.00000 0.00000 -0.00000 -0.00336 D105 0.00283 -0.00000 0.00000 -0.00000 0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14124 0.00000 -0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 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 0.000014 0.000004 NO Predicted change in Energy=-9.617338D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582873 5.331209 7.264140 2 9 0 -1.125995 7.964945 3.820210 3 9 0 3.877110 9.621369 3.832069 4 8 0 3.100053 5.639933 4.899420 5 1 0 3.275070 5.388970 3.970580 6 7 0 5.296555 7.400551 0.961295 7 7 0 4.416023 5.999734 2.488757 8 7 0 4.967717 7.072048 3.097034 9 7 0 2.037245 7.549117 8.475043 10 7 0 -0.334688 9.377306 15.478925 11 6 0 4.635390 6.244788 1.209162 12 6 0 5.483604 7.895704 2.170860 13 6 0 4.926131 7.189506 4.545752 14 6 0 3.519079 6.945283 5.055739 15 6 0 2.407030 8.020747 4.910693 16 6 0 1.047495 7.532799 4.565266 17 6 0 0.103320 8.392329 4.139251 18 6 0 0.339769 9.824202 4.264392 19 6 0 1.628877 10.191354 4.201984 20 6 0 2.656135 9.361250 4.347050 21 6 0 3.043497 7.598257 6.287086 22 6 0 2.260643 6.935971 7.350809 23 6 0 0.956778 5.544714 8.846188 24 6 0 1.298769 6.773333 9.341065 25 6 0 0.947364 7.316159 10.666790 26 6 0 0.338646 6.517196 11.643175 27 6 0 0.005211 7.042977 12.881101 28 6 0 0.283824 8.385914 13.160690 29 6 0 0.896971 9.192532 12.196449 30 6 0 1.225028 8.656936 10.959980 31 6 0 -0.058793 8.935563 14.445035 32 1 0 4.306292 5.565840 0.436141 33 1 0 5.967369 8.828051 2.423265 34 1 0 0.817134 6.480089 4.671909 35 1 0 -0.478077 10.459486 4.598591 36 1 0 3.666281 8.391689 6.688360 37 1 0 0.375596 4.764121 9.314522 38 1 0 0.129863 5.471857 11.442322 39 1 0 -0.464922 6.421824 13.635095 40 1 0 1.111038 10.231540 12.420721 41 1 0 1.699970 9.271294 10.204358 42 1 0 5.297156 8.175384 4.815675 43 1 0 5.570569 6.422129 4.984052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112258 0.000000 3 F 5.953831 5.270193 0.000000 4 O 2.826489 4.942656 4.194626 0.000000 5 H 3.703296 5.101728 4.277246 0.977936 0.000000 6 N 7.602596 7.052736 3.897204 4.840788 4.145921 7 N 5.592668 6.028994 3.900147 2.769933 1.967385 8 N 5.643798 6.201094 2.868577 2.964409 2.541828 9 N 2.567461 5.643268 5.407083 4.190420 5.146711 10 N 9.355781 11.770581 12.387416 11.734194 12.703511 11 C 6.842166 6.555155 4.342341 4.042415 3.195047 12 C 6.908968 6.812631 2.884156 4.267888 3.794777 13 C 4.692576 6.144586 2.742944 2.420913 2.509732 14 C 3.351293 4.913548 2.964285 1.379840 1.912909 15 C 3.667637 3.697909 2.426222 2.479654 2.926356 16 C 3.523854 2.337929 3.592551 2.812045 3.148293 17 C 4.617841 1.340022 3.980752 4.139317 4.371340 18 C 5.543534 2.408858 3.569429 5.052775 5.326687 19 C 5.744555 3.562578 2.348675 4.833861 5.081967 20 C 5.089453 4.065924 1.350424 3.788189 4.037799 21 C 2.868373 4.858456 3.288617 2.400801 3.209482 22 C 1.744174 4.999323 4.712309 2.897176 3.853339 23 C 1.714776 5.954487 7.091463 4.492178 5.400952 24 C 2.544417 6.146483 6.716263 4.925183 5.887643 25 C 3.990229 7.182994 7.785295 6.380153 7.346530 26 C 4.704319 8.089496 9.119759 7.339836 8.292419 27 C 6.080249 9.177658 10.174709 8.674895 9.634579 28 C 6.766687 9.455653 10.072797 9.149871 10.118664 29 C 6.301424 8.704065 8.889769 8.409587 9.369491 30 C 4.984751 7.548674 7.666211 7.024842 7.983357 31 C 8.200713 10.722310 11.340050 10.581033 11.550203 32 H 7.354837 6.835010 5.306961 4.623999 3.686049 33 H 7.408493 7.280948 2.642586 4.951458 4.633566 34 H 2.936996 2.589582 4.465022 2.443224 2.779182 35 H 6.136114 2.692287 4.500850 6.010125 6.339609 36 H 3.746818 5.601277 3.116883 3.330628 4.068869 37 H 2.446053 6.533568 8.118543 5.261447 6.111882 38 H 4.425859 8.117220 9.443318 7.187478 8.107165 39 H 6.780264 9.957420 11.188818 9.467439 10.414278 40 H 7.129250 9.171181 9.043695 9.033770 9.976894 41 H 4.917607 7.102814 6.743038 6.579466 7.510883 42 H 5.280171 6.503237 2.252750 3.356008 3.545014 43 H 4.721295 6.969848 3.798685 2.592768 2.713644 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191556 6.625314 6.143146 0.000000 10 N 15.696498 14.238037 13.665319 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825897 15.431801 12 C 1.320307 2.198976 1.342515 7.193069 14.599735 13 C 3.609721 2.430431 1.454067 4.890225 12.328704 14 C 4.486776 2.878882 2.439497 3.775194 11.375811 15 C 4.932721 3.739828 3.278186 3.614384 11.002036 16 C 5.573205 4.243720 4.211430 4.033142 11.154398 17 C 6.168689 5.200773 5.147010 4.821843 11.390796 18 C 6.430728 5.864748 5.509535 5.078092 11.243681 19 C 5.634049 5.317237 4.700940 5.040557 11.475524 20 C 4.720116 4.224955 3.485168 4.550514 11.526661 21 C 5.786139 4.343547 3.762439 2.408758 9.953243 22 C 7.089322 5.400162 5.043944 1.299907 8.874803 23 C 9.189632 7.251919 7.174479 2.307117 7.768516 24 C 9.305710 7.567684 7.248334 1.377382 6.864559 25 C 10.635752 8.980244 8.574616 2.458834 5.389678 26 C 11.809477 10.034747 9.735127 3.739942 4.831830 27 C 13.046377 11.337743 10.970656 4.878390 3.509033 28 C 13.225871 11.690127 11.177758 5.072475 2.596079 29 C 12.198206 10.808189 10.191505 4.224914 3.510808 30 C 10.868741 9.434234 8.851300 2.839343 4.834512 31 C 14.589286 13.099452 12.550523 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585214 16.197262 33 H 2.150605 3.226506 2.129980 7.328407 14.507510 34 H 5.889068 4.236613 4.478614 4.134649 11.247762 35 H 7.478862 6.949316 6.586811 5.461134 10.934960 36 H 6.036507 4.890830 4.041387 2.560454 9.708410 37 H 10.047039 8.027630 8.066675 3.349925 7.732131 38 H 11.843416 9.940630 9.777999 4.093636 5.635824 39 H 13.956279 12.175493 11.873798 5.844464 3.485906 40 H 12.524037 11.290483 10.572961 4.860209 3.488904 41 H 10.093033 8.809684 8.125817 2.463773 5.654390 42 H 3.931489 3.305207 2.068721 4.940669 12.118877 43 H 4.149093 2.781707 2.084866 5.093279 12.399495 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066079 3.617345 1.516418 0.000000 15 C 4.671290 4.121605 2.677688 1.553807 0.000000 16 C 5.078917 5.054102 3.893848 2.587367 1.485177 17 C 5.808357 5.750535 4.987136 3.821165 2.457697 18 C 6.371734 5.878862 5.296744 4.361469 2.818460 19 C 5.794091 4.924875 4.472264 3.852108 2.412327 20 C 4.845216 3.857228 3.147829 2.661542 1.475362 21 C 5.491021 4.794363 2.596850 1.472674 1.574181 22 C 6.620950 6.175794 3.877815 2.617460 2.674385 23 C 8.505672 8.401149 6.079050 4.784818 4.870533 24 C 8.805694 8.377613 6.027104 4.829427 4.734183 25 C 10.207649 9.648533 7.301625 6.183459 5.979944 26 C 11.287376 10.867182 8.477643 7.327533 7.201750 27 C 12.582123 12.060232 9.680649 8.578643 8.381658 28 C 12.898045 12.167760 9.858984 8.844916 8.526653 29 C 11.974366 11.100964 8.875776 7.931918 7.532304 30 C 10.607897 9.796100 7.549426 6.561440 6.196430 31 C 14.299090 13.507585 11.220249 10.243109 9.890443 32 H 1.080202 3.134259 4.461994 4.885002 5.445675 33 H 3.149835 1.080281 2.876448 4.058183 4.417584 34 H 5.159948 5.480434 4.171696 2.768436 2.226750 35 H 7.443081 6.928817 6.316726 5.341897 3.790607 36 H 5.964056 4.894535 2.761020 2.186141 2.209844 37 H 9.275509 9.323651 7.023604 5.725049 5.841750 38 H 11.207799 10.977139 8.574216 7.378768 7.371873 39 H 13.433106 12.999460 10.595704 9.473734 9.323082 40 H 12.410250 11.385742 9.264126 8.416716 7.935221 41 H 9.934283 8.985834 6.838258 5.935298 5.485134 42 H 4.143919 2.666089 1.087416 2.175393 2.895819 43 H 3.893046 3.176954 1.093744 2.118358 3.545271 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456650 0.000000 19 C 2.745522 2.359608 1.341825 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636849 3.726712 4.044288 3.615653 2.649893 22 C 3.096318 4.133899 4.643016 4.572936 3.880845 23 C 4.720912 5.567096 6.299807 6.603908 6.139707 24 C 4.842333 5.577555 6.000007 6.180776 5.786186 25 C 6.106190 6.669282 6.902909 7.108088 6.858674 26 C 7.185452 7.738242 8.085959 8.398539 8.166569 27 C 8.395201 8.845921 9.060619 9.374201 9.232108 28 C 8.671350 9.023247 9.011988 9.237272 9.179292 29 C 7.811039 8.135640 7.976654 8.089796 8.045880 30 C 6.495196 6.917412 6.853984 6.941761 6.802571 31 C 10.039993 10.321365 10.227122 10.456832 10.465245 32 H 5.615903 6.274316 6.965806 6.538005 5.694151 33 H 5.520055 6.125482 6.004327 4.883129 3.866460 34 H 1.082884 2.109482 3.402504 3.827955 3.433445 35 H 3.300602 2.195940 1.088186 2.160659 3.330568 36 H 3.478974 4.380941 4.358141 3.684002 2.728035 37 H 5.538272 6.326251 7.149091 7.560662 7.142144 38 H 7.237640 7.865412 8.397002 8.771726 8.476574 39 H 9.261937 9.714774 10.001689 10.371930 10.229810 40 H 8.306348 8.542889 8.202834 8.235133 8.266130 41 H 5.936956 6.333039 6.118745 6.072895 5.935520 42 H 4.305257 5.242189 5.253398 4.230487 2.932725 43 H 4.676235 5.872494 6.281184 5.509594 4.187855 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096935 4.721637 3.025053 2.507420 1.400788 27 C 7.281522 5.973488 4.408038 3.778605 2.421870 28 C 7.448667 6.305939 5.209627 4.268497 2.793599 29 C 6.486128 5.516511 4.953221 3.763931 2.421398 30 C 5.124800 4.130416 3.771737 2.484810 1.400264 31 C 8.829764 7.726979 6.623922 5.706902 4.232016 32 H 6.321307 7.339930 9.052545 9.476334 10.909271 33 H 4.999052 6.449842 8.782952 8.594978 9.769440 34 H 2.969140 3.077020 4.280074 4.703083 6.054302 35 H 4.841398 5.243134 6.652509 6.263862 6.981077 36 H 1.085548 2.129266 4.483625 3.906538 4.937326 37 H 4.931064 3.482313 1.080016 2.211308 2.944222 38 H 6.291844 4.839869 2.725621 2.734129 2.161298 39 H 8.227165 6.869156 5.071902 4.655411 3.406643 40 H 6.949105 6.155191 5.896391 4.634514 3.406246 41 H 4.466446 3.729722 4.035388 2.673208 2.145416 42 H 2.752654 4.145294 6.481075 6.199355 7.341288 43 H 3.076892 4.101363 6.080544 6.111889 7.380164 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926647 13.249840 13.639912 12.770325 11.392991 33 H 11.046688 12.169640 12.156910 11.016210 9.767014 34 H 6.987767 8.268428 8.716421 7.998901 6.666699 35 H 8.113868 8.972518 8.842496 7.824537 6.827667 36 H 6.255964 7.319324 7.302884 6.216870 4.927151 37 H 2.915007 4.248630 5.283826 5.309252 4.310808 38 H 1.084743 2.134020 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599487 9.712782 9.737407 8.652863 7.386921 43 H 8.469119 9.681015 9.932952 9.029746 7.719443 31 32 33 34 35 31 C 0.000000 32 H 15.055169 0.000000 33 H 13.448016 4.165316 0.000000 34 H 10.114870 5.563435 6.090504 0.000000 35 H 9.972493 8.010240 6.995527 4.185516 0.000000 36 H 8.621949 6.890956 4.865845 3.979690 5.081203 37 H 6.626597 9.742626 9.760781 4.969241 7.443517 38 H 4.587935 11.772315 11.255394 6.879489 8.490153 39 H 2.672046 14.060924 13.147981 9.054599 9.897540 40 H 2.673183 13.251738 11.202805 8.614166 7.985172 41 H 4.603185 10.767607 8.885525 6.259250 6.130278 42 H 11.044847 5.193442 2.568809 4.792212 6.214303 43 H 11.292355 4.797408 3.536034 4.764026 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605439 2.255838 0.000000 39 H 8.318914 4.703382 2.462613 0.000000 40 H 6.540205 6.331036 4.957273 4.297940 0.000000 41 H 4.123388 4.781252 4.293427 4.957438 2.486198 42 H 2.492687 7.489866 8.827368 10.679826 8.921216 43 H 3.226475 6.963455 8.497855 10.548350 9.471171 41 42 43 41 H 0.000000 42 H 6.571048 0.000000 43 H 7.095834 1.782416 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): 0.3255870 0.0636694 0.0617263 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 2864.6317552296 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000023 0.000017 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 597. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2852 1710. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 597. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3130 2943. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001703 -0.000000460 -0.000000044 2 9 -0.000000576 -0.000002193 0.000000423 3 9 -0.000001741 0.000001357 -0.000000181 4 8 0.000001181 0.000000713 -0.000000188 5 1 0.000001200 0.000000893 -0.000000222 6 7 -0.000000611 0.000002450 -0.000000330 7 7 0.000000558 0.000001752 -0.000000259 8 7 -0.000000129 0.000002108 -0.000000323 9 7 0.000000227 -0.000000126 0.000000079 10 7 -0.000000269 -0.000002097 0.000000363 11 6 0.000000365 0.000002070 -0.000000428 12 6 -0.000000699 0.000002516 -0.000000463 13 6 0.000000017 0.000002070 -0.000000295 14 6 0.000000154 0.000000858 -0.000000171 15 6 -0.000000508 0.000000363 0.000000182 16 6 -0.000000218 -0.000000754 0.000000108 17 6 -0.000000929 -0.000001357 0.000000228 18 6 -0.000001876 -0.000000978 0.000000310 19 6 -0.000002274 -0.000000526 0.000000247 20 6 -0.000001595 0.000000576 -0.000000095 21 6 -0.000000032 0.000000696 -0.000000257 22 6 0.000000447 0.000000028 -0.000000014 23 6 0.000001672 -0.000000973 0.000000121 24 6 0.000000862 -0.000000654 -0.000000017 25 6 0.000000629 -0.000001030 0.000000127 26 6 0.000001297 -0.000001490 0.000000158 27 6 0.000001026 -0.000001965 0.000000148 28 6 0.000000183 -0.000001550 0.000000232 29 6 -0.000000406 -0.000001032 0.000000077 30 6 -0.000000244 -0.000000818 0.000000132 31 6 -0.000000117 -0.000001802 0.000000496 32 1 0.000000651 0.000001769 -0.000000295 33 1 -0.000001397 0.000002845 -0.000000396 34 1 0.000000514 -0.000000879 0.000000122 35 1 -0.000002278 -0.000001831 0.000000401 36 1 -0.000000597 0.000001054 -0.000000117 37 1 0.000002296 -0.000001340 0.000000079 38 1 0.000002015 -0.000001581 0.000000149 39 1 0.000001573 -0.000002107 0.000000287 40 1 -0.000001208 -0.000000943 0.000000261 41 1 -0.000000791 -0.000000476 0.000000153 42 1 -0.000000672 0.000002327 -0.000000350 43 1 0.000000599 0.000002518 -0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002845 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 0.000000204 RMS 0.000000048 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 79 DE= 4.87D-11 DEPred=-9.62D-12 R=-5.06D+00 Trust test=-5.06D+00 RLast= 5.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00197 0.00232 0.00404 0.01041 0.01143 Eigenvalues --- 0.01333 0.01536 0.01573 0.01754 0.01795 Eigenvalues --- 0.01802 0.01895 0.01908 0.02043 0.02085 Eigenvalues --- 0.02100 0.02146 0.02152 0.02183 0.02189 Eigenvalues --- 0.02205 0.02218 0.02239 0.02365 0.02401 Eigenvalues --- 0.02511 0.02518 0.02561 0.02588 0.02648 Eigenvalues --- 0.03141 0.03377 0.04661 0.05332 0.05723 Eigenvalues --- 0.05885 0.06155 0.06534 0.07100 0.07637 Eigenvalues --- 0.08280 0.09075 0.09187 0.11043 0.12756 Eigenvalues --- 0.13012 0.14106 0.15770 0.15890 0.15965 Eigenvalues --- 0.15996 0.16005 0.16008 0.16050 0.16121 Eigenvalues --- 0.16632 0.17383 0.17860 0.20451 0.21076 Eigenvalues --- 0.21988 0.22236 0.22736 0.22921 0.23528 Eigenvalues --- 0.23824 0.24007 0.24344 0.24617 0.24936 Eigenvalues --- 0.25015 0.25295 0.25987 0.26257 0.28093 Eigenvalues --- 0.29411 0.29895 0.30929 0.31568 0.32986 Eigenvalues --- 0.33267 0.33566 0.34388 0.34437 0.34828 Eigenvalues --- 0.35012 0.35138 0.35245 0.35296 0.35400 Eigenvalues --- 0.35430 0.35483 0.35585 0.35705 0.35903 Eigenvalues --- 0.35959 0.36298 0.37205 0.40209 0.42116 Eigenvalues --- 0.42490 0.43556 0.45781 0.46060 0.46264 Eigenvalues --- 0.46734 0.47767 0.48495 0.48913 0.49397 Eigenvalues --- 0.50522 0.51022 0.52072 0.52387 0.53814 Eigenvalues --- 0.54801 0.55907 0.56925 0.58767 0.61703 Eigenvalues --- 0.64986 0.67311 1.29894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-4.95515386D-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= 1.96775720D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 -0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 -0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 -0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 -0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04093 -0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 -0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 -0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 -0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90259 A18 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 -0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10533 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.19238 D60 -2.54930 -0.00000 0.00000 0.00000 0.00000 -2.54930 D61 2.32753 -0.00000 0.00000 0.00000 0.00000 2.32753 D62 -0.02939 -0.00000 0.00000 0.00000 0.00000 -0.02939 D63 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D64 -0.20508 -0.00000 0.00000 0.00000 0.00000 -0.20508 D65 -0.01840 -0.00000 0.00000 -0.00000 -0.00000 -0.01840 D66 2.92186 -0.00000 0.00000 0.00000 0.00000 2.92186 D67 -2.82269 -0.00000 0.00000 0.00000 0.00000 -2.82269 D68 0.53623 -0.00000 0.00000 0.00000 0.00000 0.53623 D69 0.51590 0.00000 0.00000 0.00000 0.00000 0.51590 D70 -2.40836 0.00000 0.00000 0.00000 0.00000 -2.40836 D71 -0.28212 0.00000 0.00000 0.00000 0.00000 -0.28212 D72 2.62557 -0.00000 0.00000 -0.00000 -0.00000 2.62557 D73 2.72194 -0.00000 0.00000 -0.00001 -0.00001 2.72193 D74 -0.25477 -0.00000 0.00000 -0.00000 -0.00000 -0.25477 D75 -0.14305 -0.00000 0.00000 0.00001 0.00001 -0.14304 D76 2.98584 0.00000 0.00000 0.00001 0.00001 2.98586 D77 1.17345 -0.00000 0.00000 0.00001 0.00001 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D96 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12769 0.00000 0.00000 0.00001 0.00001 3.12770 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.971169D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582913 5.331196 7.264151 2 9 0 -1.126006 7.964910 3.820248 3 9 0 3.877083 9.621368 3.832041 4 8 0 3.100073 5.639931 4.899423 5 1 0 3.275081 5.388972 3.970580 6 7 0 5.296555 7.400561 0.961286 7 7 0 4.416012 5.999752 2.488751 8 7 0 4.967716 7.072061 3.097025 9 7 0 2.037254 7.549116 8.475043 10 7 0 -0.334710 9.377323 15.478909 11 6 0 4.635380 6.244803 1.209154 12 6 0 5.483610 7.895712 2.170850 13 6 0 4.926134 7.189522 4.545744 14 6 0 3.519088 6.945285 5.055737 15 6 0 2.407029 8.020740 4.910696 16 6 0 1.047494 7.532782 4.565282 17 6 0 0.103308 8.392303 4.139277 18 6 0 0.339747 9.824179 4.264416 19 6 0 1.628852 10.191337 4.201994 20 6 0 2.656120 9.361243 4.347046 21 6 0 3.043507 7.598258 6.287086 22 6 0 2.260662 6.935967 7.350813 23 6 0 0.956811 5.544702 8.846196 24 6 0 1.298783 6.773329 9.341067 25 6 0 0.947368 7.316159 10.666788 26 6 0 0.338578 6.517219 11.643147 27 6 0 0.005137 7.043004 12.881069 28 6 0 0.283815 8.385923 13.160681 29 6 0 0.897032 9.192518 12.196466 30 6 0 1.225095 8.656918 10.960000 31 6 0 -0.058810 8.935577 14.445023 32 1 0 4.306275 5.565857 0.436135 33 1 0 5.967383 8.828054 2.423255 34 1 0 0.817143 6.480070 4.671926 35 1 0 -0.478099 10.459457 4.598626 36 1 0 3.666288 8.391694 6.688357 37 1 0 0.375643 4.764102 9.314534 38 1 0 0.129739 5.471895 11.442275 39 1 0 -0.465053 6.421869 13.635042 40 1 0 1.111148 10.231513 12.420755 41 1 0 1.700090 9.271259 10.204398 42 1 0 5.297149 8.175406 4.815662 43 1 0 5.570584 6.422155 4.984045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112256 0.000000 3 F 5.953836 5.270189 0.000000 4 O 2.826487 4.942660 4.194626 0.000000 5 H 3.703293 5.101727 4.277240 0.977936 0.000000 6 N 7.602599 7.052761 3.897194 4.840792 4.145925 7 N 5.592662 6.028988 3.900126 2.769929 1.967383 8 N 5.643797 6.201103 2.868570 2.964410 2.541831 9 N 2.567461 5.643245 5.407094 4.190421 5.146711 10 N 9.355783 11.770532 12.387424 11.734196 12.703511 11 C 6.842165 6.555162 4.342320 4.042415 3.195048 12 C 6.908972 6.812659 2.884159 4.267892 3.794783 13 C 4.692573 6.144589 2.742946 2.420913 2.509736 14 C 3.351291 4.913549 2.964289 1.379840 1.912908 15 C 3.667638 3.697909 2.426224 2.479655 2.926353 16 C 3.523855 2.337929 3.592549 2.812048 3.148291 17 C 4.617840 1.340022 3.980749 4.139321 4.371339 18 C 5.543534 2.408859 3.569429 5.052778 5.326686 19 C 5.744553 3.562576 2.348675 4.833859 5.081962 20 C 5.089455 4.065924 1.350424 3.788190 4.037794 21 C 2.868373 4.858453 3.288627 2.400802 3.209482 22 C 1.744174 4.999312 4.712319 2.897176 3.853338 23 C 1.714776 5.954468 7.091470 4.492178 5.400950 24 C 2.544417 6.146455 6.716272 4.925184 5.887642 25 C 3.990230 7.182956 7.785305 6.380155 7.346530 26 C 4.704320 8.089410 9.119766 7.339843 8.292423 27 C 6.080249 9.177574 10.174715 8.674902 9.634582 28 C 6.766689 9.455608 10.072806 9.149873 10.118664 29 C 6.301426 8.704064 8.889781 8.409584 9.369487 30 C 4.984753 7.548682 7.666225 7.024838 7.983353 31 C 8.200715 10.722263 11.340059 10.581035 11.550203 32 H 7.354833 6.835009 5.306934 4.623997 3.686047 33 H 7.408500 7.280988 2.642609 4.951465 4.633573 34 H 2.936996 2.589582 4.465019 2.443227 2.779180 35 H 6.136111 2.692289 4.500851 6.010127 6.339608 36 H 3.746817 5.601274 3.116901 3.330628 4.068869 37 H 2.446051 6.533552 8.118549 5.261445 6.111878 38 H 4.425859 8.117100 9.443324 7.187491 8.107175 39 H 6.780264 9.957309 11.188823 9.467449 10.414284 40 H 7.129252 9.171209 9.043709 9.033764 9.976887 41 H 4.917609 7.102868 6.743056 6.579457 7.510875 42 H 5.280168 6.503236 2.252755 3.356008 3.545016 43 H 4.721292 6.969851 3.798687 2.592770 2.713653 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191560 6.625309 6.143148 0.000000 10 N 15.696500 14.238033 13.665321 7.617263 0.000000 11 C 1.354387 1.321188 2.087788 7.825895 15.431797 12 C 1.320307 2.198975 1.342515 7.193076 14.599741 13 C 3.609721 2.430432 1.454067 4.890228 12.328709 14 C 4.486780 2.878876 2.439497 3.775195 11.375811 15 C 4.932730 3.739817 3.278187 3.614378 11.002026 16 C 5.573220 4.243710 4.211434 4.033129 11.154375 17 C 6.168710 5.200765 5.147017 4.821823 11.390758 18 C 6.430749 5.864739 5.509541 5.078072 11.243639 19 C 5.634063 5.317223 4.700942 5.040543 11.475496 20 C 4.720121 4.224939 3.485166 4.550512 11.526651 21 C 5.786143 4.343540 3.762439 2.408758 9.953243 22 C 7.089326 5.400156 5.043944 1.299906 8.874803 23 C 9.189635 7.251914 7.174479 2.307116 7.768519 24 C 9.305715 7.567680 7.248335 1.377382 6.864560 25 C 10.635756 8.980240 8.574619 2.458834 5.389678 26 C 11.809487 10.034750 9.735141 3.739946 4.831830 27 C 13.046386 11.337746 10.970668 4.878393 3.509034 28 C 13.225874 11.690123 11.177761 5.072475 2.596079 29 C 12.198204 10.808178 10.191498 4.224910 3.510808 30 C 10.868740 9.434223 8.851291 2.839338 4.834513 31 C 14.589289 13.099448 12.550526 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585209 16.197255 33 H 2.150605 3.226506 2.129980 7.328420 14.507522 34 H 5.889082 4.236605 4.478619 4.134638 11.247743 35 H 7.478885 6.949308 6.586817 5.461108 10.934904 36 H 6.036510 4.890825 4.041387 2.560456 9.708412 37 H 10.047041 8.027623 8.066674 3.349925 7.732136 38 H 11.843431 9.940642 9.778024 4.093645 5.635823 39 H 13.956291 12.175500 11.873817 5.844469 3.485907 40 H 12.524031 11.290467 10.572946 4.860203 3.488904 41 H 10.093027 8.809666 8.125798 2.463763 5.654390 42 H 3.931488 3.305206 2.068721 4.940670 12.118881 43 H 4.149091 2.781718 2.084867 5.093283 12.399504 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539607 0.000000 14 C 4.066077 3.617351 1.516418 0.000000 15 C 4.671286 4.121618 2.677686 1.553806 0.000000 16 C 5.078917 5.054121 3.893849 2.587368 1.485177 17 C 5.808360 5.750561 4.987138 3.821166 2.457697 18 C 6.371736 5.878888 5.296745 4.361470 2.818461 19 C 5.794086 4.924896 4.472262 3.852106 2.412324 20 C 4.845207 3.857241 3.147827 2.661542 1.475363 21 C 5.491018 4.794369 2.596848 1.472674 1.574180 22 C 6.620948 6.175801 3.877814 2.617460 2.674383 23 C 8.505670 8.401155 6.079050 4.784817 4.870530 24 C 8.805692 8.377620 6.027107 4.829428 4.734177 25 C 10.207647 9.648540 7.301629 6.183460 5.979936 26 C 11.287379 10.867198 8.477664 7.327541 7.201733 27 C 12.582125 12.060247 9.680668 8.578649 8.381640 28 C 12.898043 12.167767 9.858988 8.844917 8.526643 29 C 11.974359 11.100962 8.875765 7.931913 7.532303 30 C 10.607890 9.796098 7.549412 6.561434 6.196432 31 C 14.299087 13.507592 11.220254 10.243110 9.890433 32 H 1.080202 3.134259 4.461995 4.884998 5.445666 33 H 3.149835 1.080281 2.876447 4.058193 4.417606 34 H 5.159949 5.480451 4.171697 2.768437 2.226750 35 H 7.443084 6.928843 6.316725 5.341896 3.790606 36 H 5.964054 4.894540 2.761018 2.186141 2.209845 37 H 9.275506 9.323654 7.023603 5.725047 5.841747 38 H 11.207807 10.977164 8.574252 7.378782 7.371851 39 H 13.433110 12.999480 10.595732 9.473743 9.323060 40 H 12.410240 11.385734 9.264104 8.416707 7.935226 41 H 9.934272 8.985824 6.838227 5.935286 5.485147 42 H 4.143918 2.666088 1.087416 2.175393 2.895815 43 H 3.893052 3.176948 1.093744 2.118358 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745518 2.359605 1.341824 0.000000 20 C 2.445112 2.738404 2.363624 1.328674 0.000000 21 C 2.636848 3.726709 4.044284 3.615649 2.649894 22 C 3.096312 4.133890 4.643008 4.572929 3.880846 23 C 4.720902 5.567081 6.299794 6.603898 6.139706 24 C 4.842318 5.577531 5.999985 6.180760 5.786182 25 C 6.106171 6.669252 6.902878 7.108067 6.858669 26 C 7.185409 7.738175 8.085892 8.398494 8.166551 27 C 8.395160 8.845856 9.060552 9.374155 9.232090 28 C 8.671329 9.023212 9.011949 9.237246 9.179283 29 C 7.811039 8.135639 7.976651 8.089794 8.045884 30 C 6.495202 6.917419 6.853990 6.941765 6.802578 31 C 10.039971 10.321328 10.227082 10.456805 10.465236 32 H 5.615896 6.274311 6.965801 6.537993 5.694136 33 H 5.520083 6.125519 6.004367 4.883166 3.866488 34 H 1.082884 2.109482 3.402505 3.827951 3.433445 35 H 3.300603 2.195942 1.088185 2.160659 3.330570 36 H 3.478974 4.380939 4.358139 3.684001 2.728040 37 H 5.538264 6.326239 7.149081 7.560653 7.142144 38 H 7.237580 7.865320 8.396912 8.771667 8.476550 39 H 9.261883 9.714689 10.001602 10.371871 10.229785 40 H 8.306363 8.542910 8.202856 8.235148 8.266141 41 H 5.936987 6.333084 6.118793 6.072929 5.935542 42 H 4.305255 5.242186 5.253394 4.230481 2.932720 43 H 4.676237 5.872497 6.281185 5.509591 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096940 4.721641 3.025051 2.507421 1.400788 27 C 7.281526 5.973490 4.408037 3.778605 2.421870 28 C 7.448666 6.305939 5.209629 4.268498 2.793600 29 C 6.486123 5.516508 4.953225 3.763932 2.421399 30 C 5.124794 4.130413 3.771741 2.484810 1.400264 31 C 8.829764 7.726979 6.623924 5.706903 4.232017 32 H 6.321302 7.339925 9.052540 9.476328 10.909265 33 H 4.999064 6.449853 8.782961 8.594990 9.769453 34 H 2.969138 3.077015 4.280064 4.703069 6.054285 35 H 4.841391 5.243122 6.652491 6.263833 6.981036 36 H 1.085548 2.129266 4.483625 3.906540 4.937328 37 H 4.931063 3.482312 1.080016 2.211309 2.944224 38 H 6.291855 4.839876 2.725614 2.734131 2.161298 39 H 8.227171 6.869160 5.071899 4.655412 3.406644 40 H 6.949097 6.155187 5.896396 4.634514 3.406246 41 H 4.466435 3.729716 4.035394 2.673208 2.145416 42 H 2.752651 4.145293 6.481076 6.199358 7.341292 43 H 3.076890 4.101363 6.080546 6.111894 7.380172 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399742 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926643 13.249835 13.639905 12.770316 11.392983 33 H 11.046711 12.169662 12.156922 11.016213 9.767016 34 H 6.987726 8.268390 8.716403 7.998903 6.666706 35 H 8.113783 8.972432 8.842445 7.824531 6.827671 36 H 6.255977 7.319336 7.302886 6.216861 4.927140 37 H 2.915001 4.248628 5.283831 5.309261 4.310817 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395477 2.149288 1.083499 42 H 8.599509 9.712802 9.737412 8.652850 7.386906 43 H 8.469154 9.681046 9.932960 9.029730 7.719423 31 32 33 34 35 31 C 0.000000 32 H 15.055162 0.000000 33 H 13.448028 4.165316 0.000000 34 H 10.114851 5.563430 6.090528 0.000000 35 H 9.972439 8.010236 6.995567 4.185517 0.000000 36 H 8.621950 6.890951 4.865855 3.979689 5.081197 37 H 6.626603 9.742620 9.760789 4.969233 7.443503 38 H 4.587934 11.772314 11.255426 6.879430 8.490040 39 H 2.672046 14.060919 13.148009 9.054549 9.897429 40 H 2.673184 13.251728 11.202800 8.614181 7.985197 41 H 4.603185 10.767597 8.885517 6.259279 6.130334 42 H 11.044852 5.193441 2.568808 4.792210 6.214297 43 H 11.292363 4.797416 3.536021 4.764029 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605463 2.255819 0.000000 39 H 8.318931 4.703376 2.462612 0.000000 40 H 6.540188 6.331048 4.957273 4.297940 0.000000 41 H 4.123362 4.781264 4.293427 4.957438 2.486198 42 H 2.492684 7.489864 8.827406 10.679856 8.921190 43 H 3.226470 6.963454 8.497913 10.548396 9.471137 41 42 43 41 H 0.000000 42 H 6.571012 0.000000 43 H 7.095788 1.782416 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): 0.3255876 0.0636694 0.0617263 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 2864.6323092001 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000071 -0.000052 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1505. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3271 1783. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1505. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2541 896. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001609 -0.000000367 -0.000000010 2 9 -0.000000655 -0.000002224 0.000000386 3 9 -0.000001868 0.000001315 -0.000000068 4 8 0.000001122 0.000000790 -0.000000200 5 1 0.000001231 0.000000900 -0.000000210 6 7 -0.000000507 0.000002455 -0.000000393 7 7 0.000000652 0.000001762 -0.000000413 8 7 -0.000000010 0.000002198 -0.000000289 9 7 0.000000209 -0.000000243 -0.000000026 10 7 -0.000000253 -0.000002116 0.000000346 11 6 0.000000193 0.000001892 -0.000000254 12 6 -0.000000867 0.000002538 -0.000000347 13 6 -0.000000019 0.000002042 -0.000000413 14 6 0.000000271 0.000001078 -0.000000216 15 6 -0.000000546 0.000000252 -0.000000145 16 6 -0.000000269 -0.000000650 0.000000134 17 6 -0.000000885 -0.000001399 0.000000319 18 6 -0.000001900 -0.000001409 0.000000291 19 6 -0.000001967 -0.000000009 0.000000078 20 6 -0.000001595 0.000000321 0.000000066 21 6 -0.000000064 0.000000568 0.000000035 22 6 0.000000538 0.000000100 -0.000000090 23 6 0.000001694 -0.000000853 0.000000024 24 6 0.000000819 -0.000000734 0.000000165 25 6 0.000000650 -0.000000998 0.000000157 26 6 0.000001358 -0.000001405 0.000000111 27 6 0.000001149 -0.000001603 0.000000324 28 6 0.000000169 -0.000001665 0.000000175 29 6 -0.000000599 -0.000001128 0.000000273 30 6 -0.000000339 -0.000000920 0.000000155 31 6 -0.000000068 -0.000001869 0.000000289 32 1 0.000000698 0.000001768 -0.000000371 33 1 -0.000001414 0.000002900 -0.000000391 34 1 0.000000525 -0.000000857 0.000000100 35 1 -0.000002354 -0.000001733 0.000000448 36 1 -0.000000578 0.000001128 -0.000000144 37 1 0.000002266 -0.000001382 0.000000141 38 1 0.000002072 -0.000001672 0.000000173 39 1 0.000001654 -0.000002133 0.000000267 40 1 -0.000001255 -0.000000962 0.000000217 41 1 -0.000000828 -0.000000427 0.000000084 42 1 -0.000000656 0.000002300 -0.000000332 43 1 0.000000616 0.000002451 -0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002900 RMS 0.000001103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000052 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 80 DE= 1.18D-11 DEPred=-2.97D-11 R=-3.98D-01 Trust test=-3.98D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00132 0.00243 0.00428 0.01064 0.01143 Eigenvalues --- 0.01351 0.01540 0.01573 0.01757 0.01796 Eigenvalues --- 0.01805 0.01899 0.01909 0.02046 0.02085 Eigenvalues --- 0.02100 0.02145 0.02152 0.02183 0.02189 Eigenvalues --- 0.02205 0.02218 0.02241 0.02365 0.02410 Eigenvalues --- 0.02510 0.02519 0.02561 0.02589 0.02648 Eigenvalues --- 0.03142 0.03378 0.04652 0.05334 0.05722 Eigenvalues --- 0.05886 0.06204 0.06546 0.07109 0.07657 Eigenvalues --- 0.08288 0.09088 0.09201 0.11140 0.12757 Eigenvalues --- 0.13086 0.14253 0.15772 0.15891 0.15967 Eigenvalues --- 0.15996 0.16005 0.16008 0.16055 0.16122 Eigenvalues --- 0.16636 0.17408 0.17868 0.20459 0.21091 Eigenvalues --- 0.21992 0.22247 0.22756 0.22920 0.23521 Eigenvalues --- 0.23824 0.24025 0.24347 0.24619 0.24950 Eigenvalues --- 0.25014 0.25316 0.25997 0.26312 0.28141 Eigenvalues --- 0.29416 0.29895 0.30995 0.31593 0.32981 Eigenvalues --- 0.33265 0.33553 0.34389 0.34448 0.34839 Eigenvalues --- 0.35013 0.35137 0.35247 0.35295 0.35401 Eigenvalues --- 0.35430 0.35485 0.35586 0.35705 0.35905 Eigenvalues --- 0.35962 0.36306 0.37217 0.40224 0.42105 Eigenvalues --- 0.42490 0.43592 0.45784 0.46086 0.46356 Eigenvalues --- 0.46763 0.47776 0.48499 0.48931 0.49487 Eigenvalues --- 0.50631 0.51044 0.52069 0.52393 0.53893 Eigenvalues --- 0.54826 0.55928 0.56937 0.58798 0.61774 Eigenvalues --- 0.65027 0.67325 1.29914 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-6.76318060D-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: 0.45354 0.54646 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 -0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60752 -0.00000 -0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 0.00000 0.00000 -0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 -0.00000 0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 -0.00000 0.00000 0.00000 2.53699 R12 2.74779 -0.00000 -0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 0.00000 2.45647 R14 2.60288 0.00000 -0.00000 -0.00000 -0.00000 2.60288 R15 2.18766 -0.00000 -0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 -0.00000 0.00000 -0.00000 0.00000 2.86562 R19 2.05492 -0.00000 -0.00000 0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 0.00000 -0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 -0.00000 0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 -0.00000 0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 -0.00000 0.00000 -0.00000 0.00000 2.54359 R27 2.04635 -0.00000 -0.00000 0.00000 0.00000 2.04635 R28 2.75267 0.00000 -0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00000 0.00000 2.51083 R32 2.79206 0.00000 -0.00000 0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 -0.00000 -0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 -0.00000 -0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 -0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 -0.00000 -0.00000 0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 -0.00000 0.00000 0.00000 2.64315 R44 2.71821 -0.00000 -0.00000 0.00000 0.00000 2.71821 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 -0.00000 -0.00000 0.00000 -0.00000 2.04899 R47 2.04752 0.00000 0.00000 -0.00000 0.00000 2.04752 A1 1.55228 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 -0.00000 0.00000 1.79418 A4 1.79374 0.00000 -0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 0.00000 1.91066 A6 2.09573 -0.00000 -0.00000 0.00000 -0.00000 2.09573 A7 2.27677 0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 0.00000 -0.00000 0.00000 -0.00000 1.95007 A9 2.00048 -0.00000 -0.00000 0.00000 0.00000 2.00048 A10 2.15810 -0.00000 -0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 0.00000 0.00000 -0.00000 0.00000 2.12460 A12 1.92569 -0.00000 -0.00000 0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 0.00000 2.14170 A15 1.92687 0.00000 -0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90259 -0.00000 -0.00000 0.00000 -0.00000 1.90258 A18 1.95965 -0.00000 0.00000 -0.00000 0.00000 1.95965 A19 1.87438 0.00000 -0.00000 0.00000 -0.00000 1.87438 A20 1.91302 0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 0.00000 -0.00000 0.00000 -0.00000 1.97799 A22 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0.00000 0.00000 0.00000 0.00748 D92 -3.12393 0.00000 0.00000 0.00000 0.00000 -3.12393 D93 3.13492 -0.00000 -0.00000 -0.00000 -0.00000 3.13492 D94 -0.00544 0.00000 -0.00000 -0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 -0.00000 -0.00000 -0.00000 -0.00599 D96 3.13684 0.00000 -0.00000 0.00000 -0.00000 3.13684 D97 -0.00384 0.00000 -0.00000 0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 -0.00000 0.00000 -3.14051 D99 3.12770 -0.00000 -0.00000 -0.00000 -0.00000 3.12770 D100 -0.00897 -0.00000 -0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14007 -0.00000 0.00000 -0.00000 0.00000 -3.14007 D103 3.13534 -0.00000 -0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 -0.00000 -0.00000 -0.00000 -0.00336 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.341939D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582893 5.331203 7.264145 2 9 0 -1.126000 7.964930 3.820229 3 9 0 3.877098 9.621368 3.832056 4 8 0 3.100062 5.639932 4.899421 5 1 0 3.275074 5.388971 3.970579 6 7 0 5.296554 7.400556 0.961290 7 7 0 4.416016 5.999742 2.488754 8 7 0 4.967716 7.072054 3.097029 9 7 0 2.037250 7.549116 8.475043 10 7 0 -0.334701 9.377315 15.478916 11 6 0 4.635384 6.244796 1.209158 12 6 0 5.483607 7.895708 2.170855 13 6 0 4.926132 7.189513 4.545748 14 6 0 3.519083 6.945284 5.055738 15 6 0 2.407030 8.020744 4.910695 16 6 0 1.047495 7.532791 4.565274 17 6 0 0.103315 8.392318 4.139264 18 6 0 0.339760 9.824192 4.264405 19 6 0 1.628866 10.191346 4.201990 20 6 0 2.656129 9.361247 4.347048 21 6 0 3.043503 7.598257 6.287086 22 6 0 2.260653 6.935969 7.350811 23 6 0 0.956795 5.544708 8.846192 24 6 0 1.298776 6.773331 9.341066 25 6 0 0.947366 7.316159 10.666789 26 6 0 0.338616 6.517206 11.643163 27 6 0 0.005177 7.042989 12.881086 28 6 0 0.283818 8.385918 13.160685 29 6 0 0.896997 9.192526 12.196456 30 6 0 1.225058 8.656928 10.959989 31 6 0 -0.058803 8.935570 14.445029 32 1 0 4.306282 5.565849 0.436138 33 1 0 5.967376 8.828052 2.423260 34 1 0 0.817138 6.480081 4.671918 35 1 0 -0.478086 10.459473 4.598608 36 1 0 3.666285 8.391691 6.688359 37 1 0 0.375619 4.764112 9.314528 38 1 0 0.129808 5.471873 11.442301 39 1 0 -0.464981 6.421844 13.635071 40 1 0 1.111086 10.231528 12.420736 41 1 0 1.700024 9.271278 10.204375 42 1 0 5.297153 8.175393 4.815668 43 1 0 5.570576 6.422140 4.984048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112257 0.000000 3 F 5.953833 5.270191 0.000000 4 O 2.826488 4.942658 4.194626 0.000000 5 H 3.703295 5.101727 4.277243 0.977936 0.000000 6 N 7.602597 7.052747 3.897199 4.840790 4.145923 7 N 5.592665 6.028991 3.900137 2.769931 1.967384 8 N 5.643797 6.201098 2.868573 2.964409 2.541829 9 N 2.567461 5.643257 5.407088 4.190421 5.146711 10 N 9.355782 11.770555 12.387420 11.734195 12.703511 11 C 6.842165 6.555158 4.342330 4.042415 3.195047 12 C 6.908969 6.812644 2.884157 4.267890 3.794780 13 C 4.692574 6.144587 2.742945 2.420913 2.509734 14 C 3.351292 4.913548 2.964287 1.379840 1.912909 15 C 3.667638 3.697909 2.426223 2.479655 2.926354 16 C 3.523855 2.337929 3.592550 2.812046 3.148292 17 C 4.617841 1.340022 3.980751 4.139319 4.371339 18 C 5.543535 2.408859 3.569429 5.052776 5.326687 19 C 5.744555 3.562577 2.348675 4.833860 5.081965 20 C 5.089454 4.065924 1.350424 3.788189 4.037796 21 C 2.868373 4.858455 3.288621 2.400802 3.209482 22 C 1.744174 4.999318 4.712314 2.897176 3.853339 23 C 1.714776 5.954478 7.091466 4.492178 5.400951 24 C 2.544417 6.146469 6.716268 4.925184 5.887643 25 C 3.990229 7.182975 7.785300 6.380154 7.346530 26 C 4.704320 8.089455 9.119762 7.339839 8.292420 27 C 6.080249 9.177618 10.174712 8.674898 9.634580 28 C 6.766688 9.455630 10.072801 9.149872 10.118664 29 C 6.301425 8.704061 8.889774 8.409586 9.369489 30 C 4.984752 7.548675 7.666217 7.024840 7.983355 31 C 8.200714 10.722286 11.340054 10.581034 11.550203 32 H 7.354834 6.835009 5.306948 4.623998 3.686048 33 H 7.408496 7.280967 2.642597 4.951462 4.633569 34 H 2.936996 2.589582 4.465021 2.443225 2.779181 35 H 6.136113 2.692288 4.500850 6.010126 6.339608 36 H 3.746818 5.601276 3.116892 3.330628 4.068870 37 H 2.446052 6.533560 8.118546 5.261446 6.111880 38 H 4.425859 8.117164 9.443321 7.187484 8.107169 39 H 6.780264 9.957368 11.188820 9.467444 10.414280 40 H 7.129251 9.171190 9.043702 9.033767 9.976891 41 H 4.917608 7.102836 6.743046 6.579462 7.510879 42 H 5.280169 6.503237 2.252752 3.356008 3.545015 43 H 4.721293 6.969849 3.798686 2.592769 2.713648 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191558 6.625311 6.143147 0.000000 10 N 15.696499 14.238035 13.665320 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825895 15.431799 12 C 1.320307 2.198975 1.342515 7.193072 14.599738 13 C 3.609721 2.430432 1.454067 4.890227 12.328707 14 C 4.486778 2.878879 2.439497 3.775194 11.375811 15 C 4.932725 3.739822 3.278186 3.614381 11.002031 16 C 5.573212 4.243715 4.211431 4.033135 11.154386 17 C 6.168698 5.200769 5.147013 4.821833 11.390776 18 C 6.430737 5.864743 5.509537 5.078083 11.243659 19 C 5.634055 5.317229 4.700940 5.040550 11.475510 20 C 4.720118 4.224947 3.485167 4.550513 11.526656 21 C 5.786141 4.343544 3.762439 2.408758 9.953243 22 C 7.089324 5.400158 5.043944 1.299907 8.874803 23 C 9.189633 7.251917 7.174479 2.307116 7.768518 24 C 9.305712 7.567682 7.248334 1.377382 6.864560 25 C 10.635754 8.980242 8.574617 2.458834 5.389678 26 C 11.809481 10.034748 9.735133 3.739943 4.831830 27 C 13.046381 11.337744 10.970661 4.878391 3.509033 28 C 13.225872 11.690125 11.177759 5.072475 2.596079 29 C 12.198205 10.808184 10.191502 4.224912 3.510808 30 C 10.868741 9.434229 8.851296 2.839341 4.834513 31 C 14.589288 13.099451 12.550525 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585211 16.197258 33 H 2.150605 3.226506 2.129980 7.328413 14.507516 34 H 5.889074 4.236609 4.478616 4.134643 11.247752 35 H 7.478872 6.949311 6.586814 5.461121 10.934932 36 H 6.036508 4.890828 4.041387 2.560455 9.708412 37 H 10.047040 8.027626 8.066675 3.349925 7.732133 38 H 11.843422 9.940635 9.778010 4.093640 5.635824 39 H 13.956284 12.175496 11.873807 5.844466 3.485907 40 H 12.524034 11.290476 10.572955 4.860206 3.488904 41 H 10.093030 8.809675 8.125809 2.463768 5.654390 42 H 3.931489 3.305207 2.068721 4.940669 12.118880 43 H 4.149092 2.781712 2.084866 5.093281 12.399501 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066077 3.617348 1.516418 0.000000 15 C 4.671287 4.121611 2.677687 1.553806 0.000000 16 C 5.078917 5.054111 3.893848 2.587367 1.485177 17 C 5.808358 5.750547 4.987137 3.821165 2.457697 18 C 6.371734 5.878874 5.296744 4.361469 2.818461 19 C 5.794088 4.924885 4.472263 3.852107 2.412326 20 C 4.845211 3.857234 3.147829 2.661542 1.475362 21 C 5.491019 4.794365 2.596849 1.472674 1.574181 22 C 6.620949 6.175797 3.877814 2.617460 2.674384 23 C 8.505670 8.401152 6.079050 4.784818 4.870531 24 C 8.805693 8.377617 6.027105 4.829428 4.734180 25 C 10.207648 9.648536 7.301627 6.183460 5.979940 26 C 11.287377 10.867190 8.477653 7.327536 7.201742 27 C 12.582124 12.060239 9.680658 8.578646 8.381649 28 C 12.898044 12.167764 9.858986 8.844916 8.526648 29 C 11.974363 11.100964 8.875772 7.931916 7.532303 30 C 10.607894 9.796100 7.549420 6.561437 6.196430 31 C 14.299088 13.507589 11.220252 10.243110 9.890438 32 H 1.080202 3.134259 4.461995 4.885000 5.445670 33 H 3.149835 1.080281 2.876448 4.058188 4.417594 34 H 5.159948 5.480442 4.171696 2.768436 2.226750 35 H 7.443081 6.928829 6.316725 5.341897 3.790606 36 H 5.964055 4.894537 2.761019 2.186141 2.209845 37 H 9.275508 9.323652 7.023604 5.725048 5.841749 38 H 11.207802 10.977151 8.574232 7.378774 7.371863 39 H 13.433108 12.999470 10.595717 9.473738 9.323072 40 H 12.410245 11.385739 9.264117 8.416713 7.935222 41 H 9.934278 8.985830 6.838245 5.935293 5.485139 42 H 4.143919 2.666088 1.087416 2.175393 2.895817 43 H 3.893049 3.176951 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359607 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636849 3.726711 4.044286 3.615651 2.649894 22 C 3.096315 4.133895 4.643012 4.572932 3.880845 23 C 4.720907 5.567089 6.299801 6.603904 6.139707 24 C 4.842325 5.577543 5.999996 6.180768 5.786184 25 C 6.106181 6.669267 6.902894 7.108078 6.858672 26 C 7.185432 7.738210 8.085928 8.398518 8.166561 27 C 8.395181 8.845890 9.060587 9.374179 9.232100 28 C 8.671339 9.023229 9.011968 9.237259 9.179287 29 C 7.811038 8.135638 7.976650 8.089794 8.045881 30 C 6.495197 6.917413 6.853985 6.941762 6.802574 31 C 10.039982 10.321346 10.227102 10.456818 10.465241 32 H 5.615899 6.274313 6.965802 6.537998 5.694143 33 H 5.520068 6.125499 6.004346 4.883146 3.866473 34 H 1.082884 2.109482 3.402504 3.827953 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380940 4.358140 3.684002 2.728037 37 H 5.538268 6.326245 7.149087 7.560658 7.142144 38 H 7.237612 7.865370 8.396961 8.771699 8.476563 39 H 9.261911 9.714734 10.001648 10.371902 10.229798 40 H 8.306353 8.542896 8.202841 8.235138 8.266134 41 H 5.936969 6.333058 6.118765 6.072909 5.935529 42 H 4.305256 5.242188 5.253396 4.230484 2.932723 43 H 4.676236 5.872495 6.281185 5.509592 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096937 4.721639 3.025052 2.507420 1.400788 27 C 7.281524 5.973489 4.408037 3.778605 2.421870 28 C 7.448667 6.305939 5.209628 4.268497 2.793600 29 C 6.486126 5.516510 4.953223 3.763932 2.421399 30 C 5.124797 4.130414 3.771739 2.484810 1.400264 31 C 8.829764 7.726979 6.623923 5.706902 4.232017 32 H 6.321304 7.339927 9.052542 9.476331 10.909268 33 H 4.999058 6.449847 8.782956 8.594983 9.769446 34 H 2.969139 3.077017 4.280069 4.703075 6.054294 35 H 4.841395 5.243128 6.652501 6.263848 6.981057 36 H 1.085548 2.129266 4.483625 3.906539 4.937327 37 H 4.931064 3.482312 1.080016 2.211309 2.944223 38 H 6.291849 4.839872 2.725618 2.734130 2.161298 39 H 8.227168 6.869158 5.071900 4.655412 3.406644 40 H 6.949102 6.155189 5.896393 4.634514 3.406246 41 H 4.466441 3.729719 4.035390 2.673208 2.145416 42 H 2.752653 4.145293 6.481075 6.199357 7.341290 43 H 3.076891 4.101363 6.080545 6.111891 7.380168 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926645 13.249837 13.639909 12.770320 11.392987 33 H 11.046699 12.169650 12.156916 11.016212 9.767016 34 H 6.987748 8.268409 8.716411 7.998901 6.666701 35 H 8.113829 8.972477 8.842471 7.824532 6.827667 36 H 6.255970 7.319330 7.302885 6.216866 4.927146 37 H 2.915004 4.248629 5.283828 5.309256 4.310812 38 H 1.084743 2.134020 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599497 9.712791 9.737410 8.652858 7.386915 43 H 8.469135 9.681030 9.932957 9.029740 7.719435 31 32 33 34 35 31 C 0.000000 32 H 15.055165 0.000000 33 H 13.448023 4.165316 0.000000 34 H 10.114860 5.563432 6.090515 0.000000 35 H 9.972466 8.010237 6.995546 4.185516 0.000000 36 H 8.621950 6.890954 4.865850 3.979690 5.081201 37 H 6.626600 9.742623 9.760785 4.969237 7.443510 38 H 4.587935 11.772314 11.255409 6.879462 8.490101 39 H 2.672046 14.060921 13.147994 9.054575 9.897488 40 H 2.673184 13.251733 11.202804 8.614171 7.985180 41 H 4.603185 10.767602 8.885522 6.259262 6.130301 42 H 11.044850 5.193442 2.568809 4.792211 6.214300 43 H 11.292360 4.797412 3.536028 4.764027 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605450 2.255830 0.000000 39 H 8.318922 4.703379 2.462612 0.000000 40 H 6.540198 6.331041 4.957273 4.297940 0.000000 41 H 4.123376 4.781258 4.293427 4.957438 2.486198 42 H 2.492686 7.489865 8.827385 10.679840 8.921205 43 H 3.226473 6.963454 8.497882 10.548372 9.471157 41 42 43 41 H 0.000000 42 H 6.571032 0.000000 43 H 7.095814 1.782416 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): 0.3255874 0.0636694 0.0617263 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 2864.6320623053 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000038 0.000028 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1285. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3149 2966. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1285. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3329 327. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 3 cycles NFock= 3 Conv=0.82D-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 0.000001643 -0.000000417 0.000000027 2 9 -0.000000523 -0.000002198 0.000000435 3 9 -0.000001651 0.000001360 -0.000000191 4 8 0.000001151 0.000000770 -0.000000175 5 1 0.000001213 0.000000909 -0.000000227 6 7 -0.000000562 0.000002442 -0.000000342 7 7 0.000000561 0.000001732 -0.000000343 8 7 -0.000000053 0.000002162 -0.000000326 9 7 0.000000262 -0.000000086 -0.000000149 10 7 -0.000000256 -0.000002115 0.000000324 11 6 0.000000299 0.000001999 -0.000000374 12 6 -0.000000753 0.000002535 -0.000000446 13 6 -0.000000028 0.000002049 -0.000000314 14 6 0.000000235 0.000000932 -0.000000119 15 6 -0.000000438 0.000000153 0.000000124 16 6 -0.000000340 -0.000000711 0.000000061 17 6 -0.000000982 -0.000001183 0.000000209 18 6 -0.000001868 -0.000001211 0.000000353 19 6 -0.000002485 -0.000000241 0.000000159 20 6 -0.000001542 0.000000466 0.000000055 21 6 -0.000000054 0.000000641 -0.000000130 22 6 0.000000503 0.000000106 0.000000022 23 6 0.000001642 -0.000001072 0.000000002 24 6 0.000000906 -0.000000732 -0.000000019 25 6 0.000000619 -0.000001002 0.000000172 26 6 0.000001195 -0.000001547 0.000000340 27 6 0.000001096 -0.000001520 0.000000279 28 6 0.000000147 -0.000001528 0.000000344 29 6 -0.000000601 -0.000001232 0.000000433 30 6 -0.000000227 -0.000000651 0.000000228 31 6 0.000000008 -0.000001995 0.000000025 32 1 0.000000667 0.000001767 -0.000000325 33 1 -0.000001394 0.000002868 -0.000000387 34 1 0.000000532 -0.000000900 0.000000120 35 1 -0.000002215 -0.000001849 0.000000392 36 1 -0.000000604 0.000001064 -0.000000160 37 1 0.000002281 -0.000001358 0.000000113 38 1 0.000002007 -0.000001620 0.000000116 39 1 0.000001602 -0.000002103 0.000000188 40 1 -0.000001187 -0.000001023 0.000000199 41 1 -0.000000754 -0.000000475 0.000000097 42 1 -0.000000657 0.000002326 -0.000000345 43 1 0.000000607 0.000002492 -0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002868 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 0.000000365 RMS 0.000000067 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 81 DE= -5.28D-11 DEPred=-3.34D-11 R= 1.58D+00 Trust test= 1.58D+00 RLast= 8.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 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 0 1 ITU= 0 Eigenvalues --- 0.00218 0.00229 0.00398 0.01037 0.01145 Eigenvalues --- 0.01327 0.01534 0.01579 0.01751 0.01795 Eigenvalues --- 0.01802 0.01895 0.01909 0.02043 0.02085 Eigenvalues --- 0.02100 0.02146 0.02152 0.02183 0.02190 Eigenvalues --- 0.02205 0.02219 0.02241 0.02365 0.02401 Eigenvalues --- 0.02511 0.02522 0.02562 0.02588 0.02648 Eigenvalues --- 0.03149 0.03381 0.04673 0.05329 0.05720 Eigenvalues --- 0.05886 0.06143 0.06535 0.07099 0.07637 Eigenvalues --- 0.08279 0.09083 0.09187 0.11011 0.12735 Eigenvalues --- 0.12995 0.14069 0.15769 0.15891 0.15965 Eigenvalues --- 0.15995 0.16005 0.16008 0.16048 0.16121 Eigenvalues --- 0.16632 0.17363 0.17862 0.20461 0.21054 Eigenvalues --- 0.21987 0.22237 0.22737 0.22922 0.23525 Eigenvalues --- 0.23825 0.24015 0.24344 0.24616 0.24939 Eigenvalues --- 0.25014 0.25304 0.25979 0.26262 0.28125 Eigenvalues --- 0.29424 0.29898 0.30901 0.31592 0.32991 Eigenvalues --- 0.33270 0.33577 0.34385 0.34437 0.34829 Eigenvalues --- 0.35015 0.35138 0.35250 0.35295 0.35400 Eigenvalues --- 0.35430 0.35484 0.35583 0.35706 0.35904 Eigenvalues --- 0.35959 0.36305 0.37230 0.40152 0.42102 Eigenvalues --- 0.42491 0.43536 0.45783 0.46053 0.46243 Eigenvalues --- 0.46726 0.47769 0.48478 0.48918 0.49372 Eigenvalues --- 0.50510 0.51027 0.52075 0.52402 0.53798 Eigenvalues --- 0.54787 0.55902 0.56944 0.58768 0.61747 Eigenvalues --- 0.65027 0.67316 1.29915 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-7.72490945D-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: 0.52169 0.47831 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 -0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 -0.00000 -0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 -0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 -0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 -0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 -0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 -0.00000 0.00000 0.00000 2.55234 R10 2.49668 0.00000 0.00000 -0.00000 0.00000 2.49668 R11 2.53699 0.00000 -0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 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0.00000 -0.00132 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.678793D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582899 5.331200 7.264147 2 9 0 -1.126003 7.964918 3.820235 3 9 0 3.877089 9.621369 3.832050 4 8 0 3.100067 5.639931 4.899421 5 1 0 3.275079 5.388971 3.970579 6 7 0 5.296556 7.400559 0.961289 7 7 0 4.416018 5.999746 2.488753 8 7 0 4.967717 7.072058 3.097028 9 7 0 2.037251 7.549115 8.475043 10 7 0 -0.334701 9.377319 15.478914 11 6 0 4.635386 6.244799 1.209157 12 6 0 5.483608 7.895712 2.170854 13 6 0 4.926133 7.189518 4.545747 14 6 0 3.519085 6.945284 5.055737 15 6 0 2.407029 8.020742 4.910695 16 6 0 1.047494 7.532786 4.565276 17 6 0 0.103311 8.392310 4.139269 18 6 0 0.339752 9.824184 4.264409 19 6 0 1.628857 10.191341 4.201992 20 6 0 2.656123 9.361245 4.347048 21 6 0 3.043503 7.598257 6.287086 22 6 0 2.260655 6.935968 7.350811 23 6 0 0.956799 5.544706 8.846193 24 6 0 1.298778 6.773330 9.341066 25 6 0 0.947367 7.316159 10.666789 26 6 0 0.338596 6.517213 11.643155 27 6 0 0.005157 7.042997 12.881078 28 6 0 0.283819 8.385921 13.160684 29 6 0 0.897018 9.192522 12.196462 30 6 0 1.225078 8.656922 10.959995 31 6 0 -0.058803 8.935573 14.445027 32 1 0 4.306285 5.565851 0.436137 33 1 0 5.967376 8.828056 2.423259 34 1 0 0.817140 6.480074 4.671919 35 1 0 -0.478095 10.459463 4.598616 36 1 0 3.666285 8.391692 6.688358 37 1 0 0.375626 4.764108 9.314530 38 1 0 0.129771 5.471885 11.442288 39 1 0 -0.465017 6.421858 13.635057 40 1 0 1.111122 10.231519 12.420747 41 1 0 1.700059 9.271268 10.204387 42 1 0 5.297150 8.175400 4.815666 43 1 0 5.570580 6.422149 4.984048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112255 0.000000 3 F 5.953835 5.270190 0.000000 4 O 2.826490 4.942659 4.194626 0.000000 5 H 3.703296 5.101728 4.277242 0.977936 0.000000 6 N 7.602599 7.052754 3.897198 4.840791 4.145924 7 N 5.592666 6.028992 3.900134 2.769931 1.967384 8 N 5.643799 6.201100 2.868573 2.964410 2.541830 9 N 2.567461 5.643253 5.407090 4.190421 5.146711 10 N 9.355782 11.770549 12.387420 11.734196 12.703511 11 C 6.842167 6.555161 4.342327 4.042415 3.195048 12 C 6.908972 6.812650 2.884158 4.267891 3.794781 13 C 4.692575 6.144588 2.742946 2.420913 2.509735 14 C 3.351292 4.913548 2.964288 1.379840 1.912909 15 C 3.667637 3.697909 2.426223 2.479655 2.926354 16 C 3.523854 2.337929 3.592549 2.812047 3.148292 17 C 4.617839 1.340022 3.980750 4.139319 4.371339 18 C 5.543532 2.408859 3.569429 5.052777 5.326687 19 C 5.744552 3.562577 2.348675 4.833860 5.081964 20 C 5.089454 4.065924 1.350424 3.788189 4.037796 21 C 2.868373 4.858454 3.288624 2.400802 3.209482 22 C 1.744174 4.999315 4.712316 2.897177 3.853339 23 C 1.714776 5.954473 7.091467 4.492179 5.400953 24 C 2.544417 6.146464 6.716269 4.925185 5.887644 25 C 3.990230 7.182969 7.785301 6.380155 7.346531 26 C 4.704320 8.089436 9.119763 7.339843 8.292423 27 C 6.080249 9.177600 10.174712 8.674901 9.634583 28 C 6.766689 9.455624 10.072802 9.149873 10.118665 29 C 6.301426 8.704068 8.889776 8.409585 9.369489 30 C 4.984753 7.548684 7.666220 7.024840 7.983355 31 C 8.200715 10.722279 11.340054 10.581035 11.550204 32 H 7.354836 6.835012 5.306944 4.623998 3.686048 33 H 7.408498 7.280974 2.642601 4.951463 4.633570 34 H 2.936996 2.589582 4.465020 2.443226 2.779181 35 H 6.136109 2.692288 4.500851 6.010126 6.339609 36 H 3.746818 5.601275 3.116896 3.330628 4.068869 37 H 2.446052 6.533556 8.118547 5.261447 6.111881 38 H 4.425859 8.117134 9.443322 7.187489 8.107174 39 H 6.780264 9.957342 11.188821 9.467447 10.414284 40 H 7.129251 9.171206 9.043704 9.033766 9.976890 41 H 4.917609 7.102857 6.743049 6.579460 7.510878 42 H 5.280170 6.503236 2.252753 3.356008 3.545015 43 H 4.721295 6.969850 3.798686 2.592770 2.713651 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191559 6.625311 6.143147 0.000000 10 N 15.696498 14.238034 13.665320 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431799 12 C 1.320307 2.198975 1.342515 7.193073 14.599738 13 C 3.609721 2.430432 1.454067 4.890227 12.328706 14 C 4.486779 2.878879 2.439497 3.775195 11.375811 15 C 4.932727 3.739822 3.278187 3.614380 11.002029 16 C 5.573215 4.243715 4.211433 4.033134 11.154383 17 C 6.168704 5.200770 5.147016 4.821830 11.390771 18 C 6.430743 5.864745 5.509540 5.078078 11.243651 19 C 5.634060 5.317229 4.700942 5.040547 11.475503 20 C 4.720120 4.224946 3.485167 4.550512 11.526653 21 C 5.786142 4.343543 3.762439 2.408758 9.953242 22 C 7.089325 5.400159 5.043944 1.299906 8.874803 23 C 9.189635 7.251918 7.174480 2.307117 7.768518 24 C 9.305714 7.567683 7.248335 1.377382 6.864560 25 C 10.635755 8.980243 8.574618 2.458834 5.389678 26 C 11.809485 10.034751 9.735137 3.739945 4.831830 27 C 13.046383 11.337747 10.970665 4.878392 3.509033 28 C 13.225873 11.690125 11.177759 5.072475 2.596079 29 C 12.198204 10.808182 10.191499 4.224911 3.510808 30 C 10.868740 9.434227 8.851293 2.839340 4.834512 31 C 14.589288 13.099450 12.550524 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585211 16.197258 33 H 2.150605 3.226506 2.129980 7.328415 14.507516 34 H 5.889077 4.236608 4.478617 4.134643 11.247751 35 H 7.478879 6.949313 6.586816 5.461115 10.934921 36 H 6.036509 4.890827 4.041387 2.560455 9.708410 37 H 10.047042 8.027628 8.066676 3.349926 7.732135 38 H 11.843428 9.940641 9.778018 4.093643 5.635823 39 H 13.956288 12.175499 11.873812 5.844468 3.485906 40 H 12.524032 11.290472 10.572949 4.860204 3.488904 41 H 10.093027 8.809671 8.125802 2.463765 5.654390 42 H 3.931488 3.305207 2.068721 4.940669 12.118878 43 H 4.149092 2.781714 2.084867 5.093281 12.399500 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479923 2.539607 0.000000 14 C 4.066078 3.617349 1.516419 0.000000 15 C 4.671288 4.121614 2.677686 1.553806 0.000000 16 C 5.078918 5.054115 3.893848 2.587368 1.485177 17 C 5.808361 5.750553 4.987137 3.821165 2.457697 18 C 6.371737 5.878880 5.296744 4.361470 2.818461 19 C 5.794090 4.924890 4.472263 3.852107 2.412325 20 C 4.845212 3.857237 3.147828 2.661543 1.475363 21 C 5.491020 4.794367 2.596848 1.472674 1.574181 22 C 6.620950 6.175799 3.877815 2.617460 2.674383 23 C 8.505672 8.401154 6.079051 4.784818 4.870531 24 C 8.805694 8.377618 6.027106 4.829428 4.734178 25 C 10.207649 9.648537 7.301628 6.183460 5.979939 26 C 11.287379 10.867194 8.477659 7.327539 7.201738 27 C 12.582126 12.060243 9.680662 8.578648 8.381645 28 C 12.898044 12.167764 9.858986 8.844916 8.526646 29 C 11.974362 11.100961 8.875767 7.931914 7.532304 30 C 10.607893 9.796098 7.549415 6.561435 6.196432 31 C 14.299088 13.507589 11.220251 10.243109 9.890436 32 H 1.080202 3.134259 4.461995 4.885000 5.445671 33 H 3.149835 1.080281 2.876447 4.058190 4.417598 34 H 5.159949 5.480445 4.171696 2.768436 2.226750 35 H 7.443085 6.928835 6.316725 5.341897 3.790606 36 H 5.964055 4.894538 2.761018 2.186141 2.209845 37 H 9.275509 9.323654 7.023604 5.725048 5.841748 38 H 11.207807 10.977158 8.574242 7.378779 7.371857 39 H 13.433110 12.999475 10.595724 9.473741 9.323066 40 H 12.410243 11.385734 9.264109 8.416709 7.935225 41 H 9.934275 8.985825 6.838234 5.935289 5.485144 42 H 4.143919 2.666088 1.087416 2.175393 2.895816 43 H 3.893050 3.176950 1.093744 2.118358 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636848 3.726710 4.044285 3.615650 2.649894 22 C 3.096314 4.133893 4.643010 4.572930 3.880845 23 C 4.720905 5.567085 6.299796 6.603900 6.139706 24 C 4.842323 5.577539 5.999991 6.180764 5.786183 25 C 6.106178 6.669262 6.902887 7.108073 6.858670 26 C 7.185423 7.738195 8.085911 8.398506 8.166556 27 C 8.395173 8.845876 9.060571 9.374167 9.232095 28 C 8.671337 9.023223 9.011961 9.237253 9.179285 29 C 7.811042 8.135642 7.976653 8.089795 8.045882 30 C 6.495203 6.917420 6.853990 6.941764 6.802576 31 C 10.039979 10.321340 10.227094 10.456812 10.465238 32 H 5.615900 6.274315 6.965805 6.538000 5.694143 33 H 5.520073 6.125506 6.004353 4.883153 3.866478 34 H 1.082884 2.109482 3.402505 3.827953 3.433445 35 H 3.300602 2.195941 1.088185 2.160659 3.330569 36 H 3.478974 4.380940 4.358139 3.684001 2.728038 37 H 5.538267 6.326241 7.149082 7.560654 7.142143 38 H 7.237598 7.865346 8.396937 8.771683 8.476556 39 H 9.261899 9.714714 10.001626 10.371887 10.229791 40 H 8.306362 8.542907 8.202852 8.235144 8.266137 41 H 5.936981 6.333075 6.118782 6.072920 5.935536 42 H 4.305255 5.242186 5.253395 4.230483 2.932721 43 H 4.676237 5.872496 6.281185 5.509592 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096939 4.721640 3.025052 2.507421 1.400788 27 C 7.281525 5.973490 4.408037 3.778605 2.421870 28 C 7.448666 6.305939 5.209629 4.268497 2.793600 29 C 6.486124 5.516509 4.953224 3.763932 2.421399 30 C 5.124795 4.130413 3.771740 2.484810 1.400264 31 C 8.829763 7.726979 6.623923 5.706902 4.232016 32 H 6.321304 7.339927 9.052543 9.476332 10.909268 33 H 4.999060 6.449849 8.782959 8.594985 9.769448 34 H 2.969139 3.077017 4.280068 4.703075 6.054293 35 H 4.841393 5.243124 6.652494 6.263840 6.981048 36 H 1.085548 2.129266 4.483625 3.906539 4.937327 37 H 4.931064 3.482312 1.080016 2.211309 2.944224 38 H 6.291852 4.839875 2.725616 2.734130 2.161298 39 H 8.227169 6.869159 5.071900 4.655412 3.406644 40 H 6.949099 6.155188 5.896395 4.634514 3.406246 41 H 4.466437 3.729717 4.035392 2.673208 2.145416 42 H 2.752652 4.145293 6.481076 6.199357 7.341290 43 H 3.076890 4.101363 6.080546 6.111892 7.380169 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926646 13.249838 13.639909 12.770320 11.392987 33 H 11.046703 12.169654 12.156916 11.016210 9.767014 34 H 6.987740 8.268403 8.716411 7.998906 6.666707 35 H 8.113806 8.972456 8.842460 7.824535 6.827672 36 H 6.255973 7.319332 7.302884 6.216862 4.927142 37 H 2.915003 4.248629 5.283829 5.309258 4.310815 38 H 1.084743 2.134020 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395477 2.149288 1.083499 42 H 8.599503 9.712795 9.737409 8.652852 7.386908 43 H 8.469144 9.681037 9.932957 9.029732 7.719427 31 32 33 34 35 31 C 0.000000 32 H 15.055165 0.000000 33 H 13.448022 4.165316 0.000000 34 H 10.114860 5.563432 6.090519 0.000000 35 H 9.972455 8.010241 6.995554 4.185516 0.000000 36 H 8.621948 6.890953 4.865851 3.979690 5.081199 37 H 6.626601 9.742624 9.760787 4.969236 7.443504 38 H 4.587934 11.772317 11.255417 6.879449 8.490070 39 H 2.672046 14.060923 13.148000 9.054565 9.897459 40 H 2.673183 13.251732 11.202798 8.614180 7.985193 41 H 4.603185 10.767601 8.885516 6.259274 6.130321 42 H 11.044848 5.193441 2.568808 4.792210 6.214298 43 H 11.292359 4.797413 3.536026 4.764028 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605456 2.255825 0.000000 39 H 8.318926 4.703378 2.462612 0.000000 40 H 6.540192 6.331044 4.957273 4.297940 0.000000 41 H 4.123368 4.781261 4.293427 4.957438 2.486198 42 H 2.492685 7.489865 8.827395 10.679847 8.921194 43 H 3.226471 6.963456 8.497898 10.548383 9.471144 41 42 43 41 H 0.000000 42 H 6.571020 0.000000 43 H 7.095799 1.782416 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): 0.3255874 0.0636694 0.0617263 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 2864.6320682648 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000017 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1117. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2078 304. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3034. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2870 1860. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 4 cycles NFock= 4 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 0.000001642 -0.000000408 -0.000000066 2 9 -0.000000722 -0.000002236 0.000000362 3 9 -0.000001907 0.000001311 -0.000000058 4 8 0.000001136 0.000000745 -0.000000193 5 1 0.000001219 0.000000887 -0.000000204 6 7 -0.000000528 0.000002467 -0.000000395 7 7 0.000000613 0.000001765 -0.000000316 8 7 -0.000000094 0.000002127 -0.000000370 9 7 0.000000199 -0.000000188 0.000000096 10 7 -0.000000271 -0.000002093 0.000000394 11 6 0.000000257 0.000001943 -0.000000266 12 6 -0.000000807 0.000002553 -0.000000333 13 6 0.000000019 0.000002064 -0.000000346 14 6 0.000000237 0.000001091 -0.000000220 15 6 -0.000000561 0.000000321 -0.000000115 16 6 -0.000000190 -0.000000693 0.000000180 17 6 -0.000000838 -0.000001447 0.000000335 18 6 -0.000001860 -0.000001202 0.000000253 19 6 -0.000001947 -0.000000282 0.000000152 20 6 -0.000001602 0.000000440 -0.000000021 21 6 -0.000000087 0.000000644 -0.000000079 22 6 0.000000537 0.000000021 -0.000000076 23 6 0.000001714 -0.000000845 0.000000085 24 6 0.000000809 -0.000000712 0.000000130 25 6 0.000000640 -0.000001009 0.000000114 26 6 0.000001388 -0.000001454 0.000000081 27 6 0.000001112 -0.000001796 0.000000247 28 6 0.000000163 -0.000001592 0.000000251 29 6 -0.000000522 -0.000001064 0.000000159 30 6 -0.000000320 -0.000000906 0.000000103 31 6 -0.000000079 -0.000001846 0.000000352 32 1 0.000000679 0.000001775 -0.000000346 33 1 -0.000001414 0.000002879 -0.000000405 34 1 0.000000521 -0.000000852 0.000000107 35 1 -0.000002372 -0.000001726 0.000000451 36 1 -0.000000597 0.000001079 -0.000000146 37 1 0.000002284 -0.000001362 0.000000101 38 1 0.000002057 -0.000001627 0.000000175 39 1 0.000001636 -0.000002146 0.000000287 40 1 -0.000001251 -0.000000934 0.000000221 41 1 -0.000000838 -0.000000444 0.000000117 42 1 -0.000000662 0.000002276 -0.000000347 43 1 0.000000605 0.000002477 -0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002879 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 0.000000203 RMS 0.000000049 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 82 DE= 2.91D-11 DEPred=-1.68D-11 R=-1.73D+00 Trust test=-1.73D+00 RLast= 4.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 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 0 ITU= 1 0 Eigenvalues --- 0.00134 0.00244 0.00436 0.01068 0.01142 Eigenvalues --- 0.01352 0.01541 0.01574 0.01757 0.01796 Eigenvalues --- 0.01803 0.01899 0.01909 0.02044 0.02086 Eigenvalues --- 0.02100 0.02145 0.02152 0.02183 0.02189 Eigenvalues --- 0.02205 0.02218 0.02242 0.02366 0.02412 Eigenvalues --- 0.02510 0.02518 0.02563 0.02589 0.02649 Eigenvalues --- 0.03149 0.03371 0.04654 0.05338 0.05721 Eigenvalues --- 0.05885 0.06197 0.06549 0.07108 0.07665 Eigenvalues --- 0.08285 0.09094 0.09202 0.11136 0.12743 Eigenvalues --- 0.13105 0.14225 0.15776 0.15890 0.15965 Eigenvalues --- 0.15996 0.16005 0.16008 0.16055 0.16122 Eigenvalues --- 0.16648 0.17378 0.17870 0.20471 0.21111 Eigenvalues --- 0.21992 0.22241 0.22761 0.22924 0.23524 Eigenvalues --- 0.23826 0.24042 0.24347 0.24618 0.24969 Eigenvalues --- 0.25016 0.25321 0.25991 0.26277 0.28100 Eigenvalues --- 0.29404 0.29884 0.30958 0.31605 0.32951 Eigenvalues --- 0.33247 0.33532 0.34383 0.34443 0.34856 Eigenvalues --- 0.35015 0.35138 0.35246 0.35297 0.35400 Eigenvalues --- 0.35430 0.35485 0.35584 0.35706 0.35904 Eigenvalues --- 0.35961 0.36308 0.37197 0.40278 0.42135 Eigenvalues --- 0.42491 0.43589 0.45784 0.46109 0.46297 Eigenvalues --- 0.46745 0.47769 0.48487 0.48930 0.49465 Eigenvalues --- 0.50647 0.51034 0.52078 0.52385 0.53914 Eigenvalues --- 0.54820 0.55914 0.56939 0.58829 0.61765 Eigenvalues --- 0.65031 0.67271 1.29913 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-5.26128233D-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: 0.54474 0.45526 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 -0.00000 0.00000 0.00000 2.55193 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 -0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 -0.00000 -0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 -0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 0.00000 0.00000 -0.00000 0.00000 2.45647 R14 2.60288 -0.00000 -0.00000 0.00000 -0.00000 2.60288 R15 2.18766 0.00000 -0.00000 0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 -0.00000 -0.00000 0.00000 0.00000 2.04143 R18 2.86562 -0.00000 -0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 -0.00000 -0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 -0.00000 -0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 -0.00000 0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 -0.00000 0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 -0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 -0.00000 -0.00000 0.00000 0.00000 2.04635 R28 2.75267 0.00000 -0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 -0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 -0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 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-0.00132 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 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 0.000006 0.000004 NO Predicted change in Energy=-7.205624D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582897 5.331201 7.264146 2 9 0 -1.126001 7.964923 3.820232 3 9 0 3.877094 9.621369 3.832053 4 8 0 3.100065 5.639931 4.899422 5 1 0 3.275076 5.388971 3.970579 6 7 0 5.296554 7.400558 0.961290 7 7 0 4.416016 5.999745 2.488753 8 7 0 4.967716 7.072056 3.097029 9 7 0 2.037251 7.549116 8.475043 10 7 0 -0.334702 9.377317 15.478915 11 6 0 4.635384 6.244798 1.209157 12 6 0 5.483607 7.895710 2.170854 13 6 0 4.926133 7.189516 4.545747 14 6 0 3.519084 6.945284 5.055738 15 6 0 2.407030 8.020743 4.910695 16 6 0 1.047495 7.532788 4.565275 17 6 0 0.103313 8.392313 4.139267 18 6 0 0.339756 9.824188 4.264407 19 6 0 1.628862 10.191344 4.201991 20 6 0 2.656126 9.361246 4.347048 21 6 0 3.043503 7.598257 6.287086 22 6 0 2.260654 6.935968 7.350811 23 6 0 0.956798 5.544707 8.846193 24 6 0 1.298778 6.773331 9.341066 25 6 0 0.947367 7.316159 10.666789 26 6 0 0.338605 6.517210 11.643159 27 6 0 0.005166 7.042993 12.881082 28 6 0 0.283818 8.385920 13.160684 29 6 0 0.897008 9.192524 12.196459 30 6 0 1.225069 8.656925 10.959992 31 6 0 -0.058804 8.935572 14.445027 32 1 0 4.306281 5.565851 0.436138 33 1 0 5.967376 8.828054 2.423259 34 1 0 0.817139 6.480077 4.671919 35 1 0 -0.478091 10.459468 4.598612 36 1 0 3.666285 8.391692 6.688358 37 1 0 0.375624 4.764110 9.314529 38 1 0 0.129789 5.471879 11.442294 39 1 0 -0.465001 6.421852 13.635063 40 1 0 1.111105 10.231524 12.420742 41 1 0 1.700043 9.271273 10.204382 42 1 0 5.297152 8.175397 4.815667 43 1 0 5.570578 6.422144 4.984047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112256 0.000000 3 F 5.953834 5.270191 0.000000 4 O 2.826488 4.942658 4.194626 0.000000 5 H 3.703295 5.101727 4.277243 0.977936 0.000000 6 N 7.602598 7.052750 3.897198 4.840791 4.145923 7 N 5.592665 6.028990 3.900135 2.769931 1.967384 8 N 5.643797 6.201099 2.868573 2.964409 2.541830 9 N 2.567461 5.643255 5.407089 4.190421 5.146711 10 N 9.355782 11.770552 12.387419 11.734195 12.703511 11 C 6.842165 6.555158 4.342328 4.042415 3.195047 12 C 6.908970 6.812647 2.884158 4.267890 3.794780 13 C 4.692574 6.144587 2.742945 2.420913 2.509735 14 C 3.351292 4.913548 2.964288 1.379840 1.912909 15 C 3.667637 3.697909 2.426223 2.479655 2.926354 16 C 3.523854 2.337929 3.592550 2.812047 3.148291 17 C 4.617840 1.340022 3.980751 4.139319 4.371339 18 C 5.543534 2.408859 3.569429 5.052776 5.326687 19 C 5.744554 3.562577 2.348675 4.833860 5.081964 20 C 5.089454 4.065924 1.350424 3.788189 4.037796 21 C 2.868373 4.858454 3.288622 2.400802 3.209482 22 C 1.744174 4.999317 4.712314 2.897176 3.853339 23 C 1.714776 5.954476 7.091466 4.492178 5.400951 24 C 2.544417 6.146467 6.716268 4.925184 5.887643 25 C 3.990230 7.182972 7.785300 6.380154 7.346530 26 C 4.704320 8.089445 9.119762 7.339841 8.292422 27 C 6.080249 9.177608 10.174712 8.674899 9.634581 28 C 6.766688 9.455627 10.072801 9.149872 10.118664 29 C 6.301425 8.704065 8.889775 8.409585 9.369489 30 C 4.984752 7.548680 7.666218 7.024840 7.983354 31 C 8.200714 10.722282 11.340054 10.581034 11.550203 32 H 7.354834 6.835008 5.306945 4.623997 3.686048 33 H 7.408497 7.280970 2.642599 4.951462 4.633570 34 H 2.936996 2.589582 4.465020 2.443226 2.779181 35 H 6.136112 2.692288 4.500850 6.010126 6.339608 36 H 3.746818 5.601275 3.116893 3.330628 4.068869 37 H 2.446052 6.533558 8.118546 5.261446 6.111880 38 H 4.425859 8.117148 9.443321 7.187486 8.107171 39 H 6.780264 9.957354 11.188820 9.467445 10.414282 40 H 7.129251 9.171198 9.043702 9.033766 9.976890 41 H 4.917608 7.102847 6.743047 6.579461 7.510878 42 H 5.280169 6.503236 2.252753 3.356008 3.545015 43 H 4.721293 6.969850 3.798686 2.592769 2.713649 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191558 6.625311 6.143147 0.000000 10 N 15.696498 14.238034 13.665320 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825895 15.431798 12 C 1.320307 2.198975 1.342515 7.193073 14.599738 13 C 3.609721 2.430432 1.454067 4.890227 12.328706 14 C 4.486778 2.878878 2.439497 3.775194 11.375811 15 C 4.932726 3.739821 3.278187 3.614380 11.002029 16 C 5.573213 4.243714 4.211432 4.033134 11.154384 17 C 6.168701 5.200768 5.147014 4.821831 11.390773 18 C 6.430740 5.864743 5.509538 5.078080 11.243655 19 C 5.634057 5.317228 4.700941 5.040548 11.475506 20 C 4.720119 4.224945 3.485167 4.550513 11.526654 21 C 5.786141 4.343543 3.762439 2.408758 9.953243 22 C 7.089324 5.400158 5.043944 1.299906 8.874803 23 C 9.189634 7.251916 7.174479 2.307117 7.768518 24 C 9.305713 7.567682 7.248335 1.377382 6.864560 25 C 10.635754 8.980242 8.574617 2.458834 5.389678 26 C 11.809483 10.034749 9.735135 3.739944 4.831830 27 C 13.046382 11.337745 10.970663 4.878392 3.509033 28 C 13.225872 11.690124 11.177759 5.072475 2.596079 29 C 12.198204 10.808183 10.191500 4.224912 3.510808 30 C 10.868740 9.434227 8.851295 2.839340 4.834512 31 C 14.589287 13.099450 12.550524 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585211 16.197257 33 H 2.150605 3.226506 2.129980 7.328414 14.507516 34 H 5.889075 4.236608 4.478616 4.134643 11.247751 35 H 7.478875 6.949311 6.586814 5.461118 10.934926 36 H 6.036509 4.890827 4.041387 2.560455 9.708411 37 H 10.047041 8.027626 8.066675 3.349926 7.732134 38 H 11.843425 9.940638 9.778014 4.093641 5.635823 39 H 13.956286 12.175497 11.873809 5.844467 3.485906 40 H 12.524033 11.290473 10.572952 4.860205 3.488904 41 H 10.093028 8.809673 8.125805 2.463767 5.654390 42 H 3.931489 3.305207 2.068721 4.940669 12.118879 43 H 4.149092 2.781713 2.084866 5.093281 12.399501 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066077 3.617349 1.516418 0.000000 15 C 4.671287 4.121612 2.677687 1.553806 0.000000 16 C 5.078917 5.054113 3.893848 2.587367 1.485177 17 C 5.808358 5.750550 4.987137 3.821165 2.457697 18 C 6.371734 5.878877 5.296744 4.361470 2.818461 19 C 5.794088 4.924887 4.472263 3.852107 2.412326 20 C 4.845211 3.857235 3.147828 2.661543 1.475363 21 C 5.491019 4.794366 2.596849 1.472674 1.574181 22 C 6.620949 6.175798 3.877814 2.617460 2.674384 23 C 8.505671 8.401152 6.079050 4.784818 4.870531 24 C 8.805693 8.377617 6.027105 4.829428 4.734179 25 C 10.207648 9.648537 7.301628 6.183460 5.979939 26 C 11.287378 10.867192 8.477656 7.327538 7.201740 27 C 12.582124 12.060241 9.680660 8.578647 8.381647 28 C 12.898043 12.167764 9.858986 8.844916 8.526647 29 C 11.974362 11.100962 8.875769 7.931915 7.532303 30 C 10.607893 9.796098 7.549417 6.561436 6.196431 31 C 14.299088 13.507588 11.220251 10.243109 9.890436 32 H 1.080202 3.134259 4.461995 4.885000 5.445670 33 H 3.149835 1.080281 2.876447 4.058189 4.417596 34 H 5.159948 5.480443 4.171696 2.768436 2.226750 35 H 7.443082 6.928831 6.316725 5.341897 3.790606 36 H 5.964054 4.894537 2.761019 2.186141 2.209845 37 H 9.275508 9.323653 7.023604 5.725048 5.841748 38 H 11.207804 10.977154 8.574237 7.378777 7.371860 39 H 13.433108 12.999472 10.595720 9.473740 9.323069 40 H 12.410244 11.385736 9.264113 8.416711 7.935223 41 H 9.934276 8.985828 6.838239 5.935290 5.485141 42 H 4.143919 2.666088 1.087416 2.175393 2.895816 43 H 3.893050 3.176951 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636849 3.726710 4.044286 3.615651 2.649894 22 C 3.096314 4.133894 4.643011 4.572931 3.880845 23 C 4.720906 5.567087 6.299799 6.603902 6.139706 24 C 4.842324 5.577541 5.999994 6.180766 5.786183 25 C 6.106179 6.669264 6.902890 7.108076 6.858671 26 C 7.185427 7.738202 8.085919 8.398512 8.166558 27 C 8.395177 8.845882 9.060578 9.374173 9.232097 28 C 8.671338 9.023226 9.011964 9.237256 9.179286 29 C 7.811039 8.135640 7.976652 8.089794 8.045882 30 C 6.495200 6.917417 6.853988 6.941763 6.802575 31 C 10.039980 10.321343 10.227097 10.456815 10.465239 32 H 5.615898 6.274312 6.965802 6.537997 5.694142 33 H 5.520071 6.125503 6.004350 4.883150 3.866476 34 H 1.082884 2.109482 3.402504 3.827953 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380940 4.358140 3.684002 2.728038 37 H 5.538268 6.326244 7.149085 7.560656 7.142144 38 H 7.237604 7.865357 8.396948 8.771690 8.476560 39 H 9.261905 9.714723 10.001636 10.371894 10.229794 40 H 8.306357 8.542902 8.202847 8.235141 8.266136 41 H 5.936975 6.333067 6.118774 6.072915 5.935533 42 H 4.305256 5.242187 5.253396 4.230484 2.932722 43 H 4.676236 5.872496 6.281185 5.509592 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096938 4.721639 3.025052 2.507421 1.400788 27 C 7.281524 5.973489 4.408037 3.778605 2.421870 28 C 7.448666 6.305939 5.209629 4.268497 2.793600 29 C 6.486125 5.516510 4.953224 3.763932 2.421399 30 C 5.124796 4.130414 3.771739 2.484810 1.400264 31 C 8.829764 7.726979 6.623923 5.706902 4.232016 32 H 6.321304 7.339927 9.052542 9.476331 10.909267 33 H 4.999059 6.449848 8.782957 8.594984 9.769447 34 H 2.969139 3.077017 4.280069 4.703075 6.054293 35 H 4.841394 5.243126 6.652498 6.263844 6.981052 36 H 1.085548 2.129266 4.483625 3.906539 4.937327 37 H 4.931063 3.482312 1.080016 2.211309 2.944224 38 H 6.291851 4.839874 2.725617 2.734130 2.161298 39 H 8.227169 6.869158 5.071900 4.655412 3.406643 40 H 6.949100 6.155188 5.896394 4.634514 3.406246 41 H 4.466439 3.729718 4.035391 2.673208 2.145416 42 H 2.752652 4.145293 6.481075 6.199357 7.341290 43 H 3.076891 4.101363 6.080545 6.111892 7.380169 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926645 13.249837 13.639908 12.770320 11.392986 33 H 11.046701 12.169653 12.156916 11.016211 9.767015 34 H 6.987743 8.268406 8.716410 7.998903 6.666704 35 H 8.113817 8.972466 8.842465 7.824533 6.827670 36 H 6.255972 7.319331 7.302885 6.216864 4.927144 37 H 2.915003 4.248629 5.283829 5.309257 4.310814 38 H 1.084743 2.134020 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395477 2.149288 1.083499 42 H 8.599500 9.712794 9.737410 8.652855 7.386911 43 H 8.469140 9.681034 9.932957 9.029736 7.719431 31 32 33 34 35 31 C 0.000000 32 H 15.055164 0.000000 33 H 13.448022 4.165316 0.000000 34 H 10.114859 5.563431 6.090517 0.000000 35 H 9.972460 8.010237 6.995550 4.185516 0.000000 36 H 8.621949 6.890953 4.865850 3.979690 5.081200 37 H 6.626600 9.742623 9.760786 4.969237 7.443508 38 H 4.587934 11.772315 11.255413 6.879454 8.490085 39 H 2.672046 14.060921 13.147997 9.054570 9.897473 40 H 2.673183 13.251732 11.202801 8.614176 7.985187 41 H 4.603185 10.767601 8.885519 6.259268 6.130312 42 H 11.044849 5.193441 2.568809 4.792210 6.214300 43 H 11.292360 4.797413 3.536027 4.764028 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605454 2.255827 0.000000 39 H 8.318925 4.703379 2.462612 0.000000 40 H 6.540195 6.331043 4.957273 4.297940 0.000000 41 H 4.123372 4.781259 4.293427 4.957438 2.486198 42 H 2.492685 7.489865 8.827391 10.679844 8.921200 43 H 3.226472 6.963455 8.497890 10.548378 9.471151 41 42 43 41 H 0.000000 42 H 6.571026 0.000000 43 H 7.095806 1.782416 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): 0.3255874 0.0636694 0.0617263 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 2864.6321227437 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000007 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 502. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3330 3251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 502. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3330 3251. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001645 -0.000000438 -0.000000043 2 9 -0.000000788 -0.000002237 0.000000355 3 9 -0.000002013 0.000001289 -0.000000055 4 8 0.000001159 0.000000730 -0.000000202 5 1 0.000001215 0.000000902 -0.000000199 6 7 -0.000000562 0.000002456 -0.000000411 7 7 0.000000663 0.000001844 -0.000000332 8 7 -0.000000103 0.000002114 -0.000000379 9 7 0.000000139 -0.000000176 0.000000165 10 7 -0.000000277 -0.000002067 0.000000446 11 6 0.000000265 0.000001921 -0.000000311 12 6 -0.000000793 0.000002524 -0.000000290 13 6 0.000000031 0.000002063 -0.000000362 14 6 0.000000203 0.000001086 -0.000000250 15 6 -0.000000608 0.000000428 -0.000000132 16 6 -0.000000099 -0.000000706 0.000000205 17 6 -0.000000790 -0.000001605 0.000000357 18 6 -0.000001871 -0.000001048 0.000000223 19 6 -0.000001776 -0.000000435 0.000000183 20 6 -0.000001593 0.000000483 -0.000000054 21 6 -0.000000085 0.000000687 -0.000000091 22 6 0.000000537 -0.000000017 -0.000000123 23 6 0.000001706 -0.000000797 0.000000113 24 6 0.000000811 -0.000000719 0.000000177 25 6 0.000000654 -0.000001013 0.000000078 26 6 0.000001344 -0.000001412 0.000000063 27 6 0.000001063 -0.000001746 0.000000227 28 6 0.000000150 -0.000001540 0.000000332 29 6 -0.000000489 -0.000001121 0.000000211 30 6 -0.000000284 -0.000000942 0.000000143 31 6 -0.000000035 -0.000001936 0.000000155 32 1 0.000000684 0.000001770 -0.000000340 33 1 -0.000001410 0.000002869 -0.000000407 34 1 0.000000511 -0.000000828 0.000000096 35 1 -0.000002430 -0.000001704 0.000000483 36 1 -0.000000593 0.000001062 -0.000000129 37 1 0.000002289 -0.000001358 0.000000091 38 1 0.000002009 -0.000001608 0.000000162 39 1 0.000001595 -0.000002126 0.000000257 40 1 -0.000001205 -0.000000961 0.000000232 41 1 -0.000000795 -0.000000456 0.000000147 42 1 -0.000000674 0.000002271 -0.000000347 43 1 0.000000599 0.000002498 -0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002869 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 0.000000271 RMS 0.000000053 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 83 DE= -1.18D-11 DEPred=-7.21D-12 R= 1.64D+00 Trust test= 1.64D+00 RLast= 1.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 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= 0 1 0 Eigenvalues --- 0.00200 0.00228 0.00403 0.01039 0.01147 Eigenvalues --- 0.01331 0.01535 0.01579 0.01750 0.01796 Eigenvalues --- 0.01805 0.01897 0.01909 0.02045 0.02085 Eigenvalues --- 0.02100 0.02146 0.02152 0.02183 0.02190 Eigenvalues --- 0.02205 0.02219 0.02241 0.02365 0.02402 Eigenvalues --- 0.02511 0.02521 0.02561 0.02589 0.02648 Eigenvalues --- 0.03145 0.03391 0.04677 0.05337 0.05722 Eigenvalues --- 0.05884 0.06159 0.06539 0.07098 0.07648 Eigenvalues --- 0.08279 0.09090 0.09187 0.10979 0.12705 Eigenvalues --- 0.13008 0.14108 0.15771 0.15891 0.15967 Eigenvalues --- 0.15995 0.16005 0.16008 0.16051 0.16123 Eigenvalues --- 0.16640 0.17335 0.17866 0.20474 0.21071 Eigenvalues --- 0.21988 0.22237 0.22749 0.22923 0.23518 Eigenvalues --- 0.23831 0.24005 0.24343 0.24611 0.24950 Eigenvalues --- 0.25015 0.25301 0.25985 0.26288 0.28154 Eigenvalues --- 0.29408 0.29891 0.30951 0.31586 0.33003 Eigenvalues --- 0.33264 0.33585 0.34386 0.34441 0.34827 Eigenvalues --- 0.35022 0.35136 0.35248 0.35296 0.35400 Eigenvalues --- 0.35431 0.35488 0.35583 0.35706 0.35904 Eigenvalues --- 0.35960 0.36312 0.37240 0.40206 0.42122 Eigenvalues --- 0.42492 0.43552 0.45785 0.46048 0.46236 Eigenvalues --- 0.46725 0.47775 0.48479 0.48920 0.49427 Eigenvalues --- 0.50468 0.51064 0.52071 0.52393 0.53837 Eigenvalues --- 0.54783 0.55886 0.56964 0.58804 0.61751 Eigenvalues --- 0.65025 0.67310 1.29919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-3.89082667D-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= 1.99510189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 -0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 -0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 -0.00000 0.00000 -0.00000 -0.00000 2.60288 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 -0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 -0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 -0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 -0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 -0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 -0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 -0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 -0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 -0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 -0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 -0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 -0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 -0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01183 A23 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10532 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0.00000 0.00000 -0.00599 D96 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12770 -0.00000 0.00000 0.00000 0.00000 3.12770 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 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 0.000027 0.000004 NO Predicted change in Energy=-1.419839D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582902 5.331204 7.264146 2 9 0 -1.126012 7.964901 3.820243 3 9 0 3.877071 9.621369 3.832028 4 8 0 3.100075 5.639935 4.899424 5 1 0 3.275089 5.388972 3.970583 6 7 0 5.296564 7.400553 0.961289 7 7 0 4.416030 5.999744 2.488759 8 7 0 4.967721 7.072063 3.097030 9 7 0 2.037250 7.549120 8.475042 10 7 0 -0.334691 9.377313 15.478919 11 6 0 4.635400 6.244791 1.209162 12 6 0 5.483610 7.895714 2.170852 13 6 0 4.926132 7.189532 4.545747 14 6 0 3.519084 6.945291 5.055736 15 6 0 2.407023 8.020742 4.910692 16 6 0 1.047490 7.532779 4.565277 17 6 0 0.103301 8.392298 4.139272 18 6 0 0.339737 9.824175 4.264408 19 6 0 1.628840 10.191334 4.201985 20 6 0 2.656110 9.361244 4.347038 21 6 0 3.043500 7.598265 6.287083 22 6 0 2.260655 6.935973 7.350810 23 6 0 0.956802 5.544708 8.846192 24 6 0 1.298778 6.773333 9.341065 25 6 0 0.947368 7.316160 10.666788 26 6 0 0.338563 6.517223 11.643141 27 6 0 0.005126 7.043005 12.881065 28 6 0 0.283824 8.385919 13.160687 29 6 0 0.897056 9.192511 12.196478 30 6 0 1.225113 8.656913 10.960010 31 6 0 -0.058795 8.935569 14.445030 32 1 0 4.306305 5.565836 0.436146 33 1 0 5.967373 8.828062 2.423252 34 1 0 0.817141 6.480067 4.671922 35 1 0 -0.478111 10.459451 4.598618 36 1 0 3.666278 8.391703 6.688354 37 1 0 0.375633 4.764108 9.314529 38 1 0 0.129707 5.471904 11.442261 39 1 0 -0.465075 6.421873 13.635033 40 1 0 1.111188 10.231500 12.420775 41 1 0 1.700119 9.271252 10.204412 42 1 0 5.297140 8.175419 4.815661 43 1 0 5.570584 6.422171 4.984055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112244 0.000000 3 F 5.953836 5.270187 0.000000 4 O 2.826488 4.942662 4.194625 0.000000 5 H 3.703294 5.101735 4.277238 0.977936 0.000000 6 N 7.602597 7.052771 3.897194 4.840790 4.145922 7 N 5.592663 6.029007 3.900131 2.769930 1.967382 8 N 5.643797 6.201111 2.868571 2.964409 2.541829 9 N 2.567461 5.643249 5.407101 4.190421 5.146711 10 N 9.355783 11.770549 12.387436 11.734194 12.703510 11 C 6.842164 6.555181 4.342323 4.042414 3.195046 12 C 6.908971 6.812663 2.884157 4.267890 3.794779 13 C 4.692575 6.144591 2.742946 2.420914 2.509736 14 C 3.351291 4.913549 2.964289 1.379840 1.912909 15 C 3.667634 3.697910 2.426224 2.479655 2.926356 16 C 3.523847 2.337929 3.592547 2.812049 3.148296 17 C 4.617830 1.340022 3.980748 4.139322 4.371346 18 C 5.543526 2.408859 3.569428 5.052779 5.326693 19 C 5.744546 3.562576 2.348674 4.833859 5.081965 20 C 5.089452 4.065924 1.350424 3.788189 4.037796 21 C 2.868373 4.858451 3.288630 2.400802 3.209483 22 C 1.744174 4.999310 4.712322 2.897176 3.853339 23 C 1.714776 5.954461 7.091472 4.492178 5.400951 24 C 2.544417 6.146456 6.716278 4.925184 5.887643 25 C 3.990230 7.182962 7.785313 6.380154 7.346530 26 C 4.704319 8.089405 9.119772 7.339843 8.292423 27 C 6.080249 9.177574 10.174723 8.674901 9.634582 28 C 6.766689 9.455622 10.072817 9.149871 10.118664 29 C 6.301427 8.704088 8.889794 8.409582 9.369487 30 C 4.984754 7.548704 7.666236 7.024837 7.983353 31 C 8.200715 10.722279 11.340070 10.581033 11.550203 32 H 7.354832 6.835034 5.306939 4.623996 3.686046 33 H 7.408499 7.280985 2.642602 4.951463 4.633569 34 H 2.936988 2.589582 4.465017 2.443228 2.779185 35 H 6.136102 2.692290 4.500851 6.010128 6.339614 36 H 3.746818 5.601273 3.116908 3.330628 4.068870 37 H 2.446051 6.533543 8.118551 5.261445 6.111878 38 H 4.425858 8.117082 9.443328 7.187491 8.107175 39 H 6.780263 9.957302 11.188830 9.467448 10.414283 40 H 7.129253 9.171242 9.043724 9.033762 9.976888 41 H 4.917610 7.102900 6.743069 6.579456 7.510876 42 H 5.280170 6.503234 2.252754 3.356008 3.545015 43 H 4.721295 6.969854 3.798687 2.592773 2.713654 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191561 6.625311 6.143148 0.000000 10 N 15.696502 14.238033 13.665319 7.617263 0.000000 11 C 1.354387 1.321188 2.087788 7.825897 15.431800 12 C 1.320307 2.198975 1.342515 7.193076 14.599741 13 C 3.609721 2.430432 1.454067 4.890225 12.328702 14 C 4.486780 2.878879 2.439498 3.775195 11.375810 15 C 4.932733 3.739826 3.278191 3.614382 11.002032 16 C 5.573225 4.243723 4.211439 4.033133 11.154386 17 C 6.168720 5.200782 5.147025 4.821827 11.390773 18 C 6.430760 5.864757 5.509549 5.078077 11.243656 19 C 5.634072 5.317236 4.700947 5.040547 11.475510 20 C 4.720126 4.224950 3.485170 4.550517 11.526662 21 C 5.786144 4.343544 3.762440 2.408759 9.953243 22 C 7.089326 5.400158 5.043944 1.299907 8.874803 23 C 9.189634 7.251915 7.174479 2.307116 7.768519 24 C 9.305715 7.567681 7.248335 1.377382 6.864560 25 C 10.635757 8.980241 8.574618 2.458834 5.389678 26 C 11.809488 10.034751 9.735141 3.739946 4.831830 27 C 13.046387 11.337747 10.970668 4.878393 3.509033 28 C 13.225876 11.690124 11.177759 5.072475 2.596079 29 C 12.198207 10.808180 10.191495 4.224910 3.510808 30 C 10.868742 9.434224 8.851289 2.839337 4.834512 31 C 14.589291 13.099449 12.550524 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585212 16.197260 33 H 2.150605 3.226506 2.129979 7.328419 14.507520 34 H 5.889084 4.236616 4.478622 4.134642 11.247753 35 H 7.478896 6.949325 6.586825 5.461112 10.934924 36 H 6.036513 4.890828 4.041388 2.560455 9.708409 37 H 10.047040 8.027623 8.066674 3.349925 7.732136 38 H 11.843431 9.940643 9.778025 4.093646 5.635822 39 H 13.956291 12.175500 11.873817 5.844469 3.485906 40 H 12.524034 11.290469 10.572943 4.860202 3.488904 41 H 10.093030 8.809668 8.125795 2.463761 5.654390 42 H 3.931488 3.305206 2.068721 4.940668 12.118875 43 H 4.149092 2.781715 2.084867 5.093275 12.399488 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539607 0.000000 14 C 4.066078 3.617350 1.516419 0.000000 15 C 4.671294 4.121619 2.677686 1.553806 0.000000 16 C 5.078929 5.054122 3.893850 2.587368 1.485177 17 C 5.808377 5.750564 4.987140 3.821166 2.457698 18 C 6.371754 5.878892 5.296746 4.361470 2.818462 19 C 5.794101 4.924899 4.472261 3.852105 2.412323 20 C 4.845217 3.857242 3.147827 2.661542 1.475363 21 C 5.491022 4.794369 2.596847 1.472675 1.574180 22 C 6.620950 6.175800 3.877813 2.617460 2.674383 23 C 8.505670 8.401154 6.079050 4.784817 4.870529 24 C 8.805694 8.377620 6.027105 4.829428 4.734179 25 C 10.207649 9.648539 7.301626 6.183460 5.979940 26 C 11.287380 10.867199 8.477664 7.327541 7.201734 27 C 12.582126 12.060248 9.680666 8.578649 8.381643 28 C 12.898046 12.167767 9.858983 8.844916 8.526649 29 C 11.974363 11.100961 8.875757 7.931912 7.532312 30 C 10.607894 9.796097 7.549405 6.561433 6.196440 31 C 14.299090 13.507591 11.220247 10.243109 9.890439 32 H 1.080202 3.134259 4.461995 4.885000 5.445676 33 H 3.149835 1.080281 2.876447 4.058191 4.417602 34 H 5.159957 5.480450 4.171698 2.768437 2.226750 35 H 7.443103 6.928847 6.316725 5.341896 3.790606 36 H 5.964057 4.894541 2.761016 2.186142 2.209846 37 H 9.275505 9.323653 7.023603 5.725047 5.841746 38 H 11.207807 10.977166 8.574255 7.378784 7.371848 39 H 13.433111 12.999481 10.595731 9.473744 9.323061 40 H 12.410245 11.385732 9.264093 8.416705 7.935237 41 H 9.934277 8.985822 6.838217 5.935284 5.485159 42 H 4.143918 2.666088 1.087416 2.175392 2.895812 43 H 3.893051 3.176949 1.093744 2.118359 3.545268 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417009 1.456651 0.000000 19 C 2.745517 2.359605 1.341824 0.000000 20 C 2.445112 2.738404 2.363624 1.328674 0.000000 21 C 2.636847 3.726708 4.044283 3.615647 2.649895 22 C 3.096311 4.133888 4.643007 4.572927 3.880847 23 C 4.720899 5.567075 6.299789 6.603895 6.139705 24 C 4.842320 5.577532 5.999987 6.180762 5.786186 25 C 6.106176 6.669257 6.902885 7.108073 6.858674 26 C 7.185408 7.738172 8.085891 8.398494 8.166554 27 C 8.395162 8.845857 9.060554 9.374159 9.232095 28 C 8.671338 9.023223 9.011963 9.237257 9.179292 29 C 7.811054 8.135660 7.976674 8.089813 8.045897 30 C 6.495217 6.917438 6.854011 6.941782 6.802590 31 C 10.039981 10.321341 10.227097 10.456818 10.465246 32 H 5.615911 6.274334 6.965824 6.538012 5.694149 33 H 5.520079 6.125516 6.004364 4.883162 3.866483 34 H 1.082884 2.109481 3.402505 3.827950 3.433444 35 H 3.300603 2.195942 1.088186 2.160660 3.330570 36 H 3.478974 4.380939 4.358138 3.684000 2.728042 37 H 5.538260 6.326232 7.149076 7.560649 7.142143 38 H 7.237572 7.865307 8.396901 8.771660 8.476549 39 H 9.261881 9.714685 10.001599 10.371871 10.229788 40 H 8.306383 8.542938 8.202888 8.235173 8.266158 41 H 5.937008 6.333113 6.118825 6.072953 5.935559 42 H 4.305253 5.242184 5.253391 4.230477 2.932716 43 H 4.676239 5.872498 6.281185 5.509589 4.187851 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096941 4.721641 3.025050 2.507421 1.400788 27 C 7.281526 5.973491 4.408036 3.778605 2.421870 28 C 7.448667 6.305939 5.209629 4.268498 2.793600 29 C 6.486123 5.516508 4.953226 3.763932 2.421399 30 C 5.124794 4.130412 3.771742 2.484810 1.400264 31 C 8.829763 7.726979 6.623924 5.706902 4.232016 32 H 6.321306 7.339927 9.052540 9.476331 10.909268 33 H 4.999062 6.449852 8.782960 8.594988 9.769452 34 H 2.969139 3.077015 4.280062 4.703071 6.054291 35 H 4.841390 5.243120 6.652486 6.263834 6.981043 36 H 1.085548 2.129266 4.483625 3.906539 4.937327 37 H 4.931063 3.482312 1.080016 2.211309 2.944224 38 H 6.291857 4.839877 2.725612 2.734131 2.161298 39 H 8.227172 6.869160 5.071898 4.655412 3.406644 40 H 6.949096 6.155186 5.896397 4.634514 3.406246 41 H 4.466433 3.729715 4.035395 2.673208 2.145416 42 H 2.752650 4.145292 6.481076 6.199357 7.341289 43 H 3.076887 4.101360 6.080545 6.111888 7.380163 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414728 2.789896 2.408826 1.386845 0.000000 31 C 3.722482 2.455987 1.438417 2.456758 3.724438 32 H 11.926644 13.249837 13.639910 12.770323 11.392989 33 H 11.046711 12.169662 12.156921 11.016210 9.767013 34 H 6.987726 8.268392 8.716411 7.998918 6.666720 35 H 8.113780 8.972433 8.842461 7.824558 6.827696 36 H 6.255979 7.319336 7.302884 6.216857 4.927135 37 H 2.914999 4.248627 5.283831 5.309262 4.310819 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149287 1.083499 42 H 8.599510 9.712801 9.737407 8.652842 7.386898 43 H 8.469150 9.681039 9.932947 9.029712 7.719406 31 32 33 34 35 31 C 0.000000 32 H 15.055167 0.000000 33 H 13.448026 4.165316 0.000000 34 H 10.114861 5.563441 6.090524 0.000000 35 H 9.972457 8.010261 6.995564 4.185517 0.000000 36 H 8.621948 6.890955 4.865855 3.979690 5.081196 37 H 6.626603 9.742619 9.760787 4.969229 7.443496 38 H 4.587933 11.772313 11.255428 6.879423 8.490026 39 H 2.672046 14.060920 13.148010 9.054547 9.897424 40 H 2.673183 13.251736 11.202796 8.614200 7.985235 41 H 4.603184 10.767606 8.885512 6.259298 6.130370 42 H 11.044846 5.193441 2.568808 4.792209 6.214293 43 H 11.292348 4.797415 3.536024 4.764031 7.282507 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605467 2.255815 0.000000 39 H 8.318933 4.703374 2.462611 0.000000 40 H 6.540182 6.331049 4.957273 4.297940 0.000000 41 H 4.123354 4.781266 4.293427 4.957437 2.486198 42 H 2.492683 7.489865 8.827411 10.679858 8.921178 43 H 3.226465 6.963454 8.497916 10.548393 9.471114 41 42 43 41 H 0.000000 42 H 6.571000 0.000000 43 H 7.095766 1.782416 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): 0.3255871 0.0636694 0.0617263 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 2864.6319516048 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000026 -0.000023 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2566 304. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2535. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2155 397. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001578 -0.000000356 0.000000070 2 9 -0.000000493 -0.000002212 0.000000434 3 9 -0.000001584 0.000001375 -0.000000133 4 8 0.000001125 0.000000800 -0.000000197 5 1 0.000001230 0.000000895 -0.000000212 6 7 -0.000000437 0.000002487 -0.000000376 7 7 0.000000566 0.000001692 -0.000000380 8 7 -0.000000043 0.000002201 -0.000000378 9 7 0.000000357 -0.000000236 -0.000000307 10 7 -0.000000227 -0.000002177 0.000000186 11 6 0.000000172 0.000001869 -0.000000206 12 6 -0.000000818 0.000002576 -0.000000333 13 6 -0.000000041 0.000001992 -0.000000373 14 6 0.000000302 0.000001096 -0.000000135 15 6 -0.000000439 -0.000000035 -0.000000057 16 6 -0.000000435 -0.000000639 0.000000049 17 6 -0.000000965 -0.000000992 0.000000187 18 6 -0.000001896 -0.000001668 0.000000480 19 6 -0.000002613 0.000000326 -0.000000017 20 6 -0.000001486 0.000000204 0.000000159 21 6 -0.000000078 0.000000493 0.000000087 22 6 0.000000555 0.000000264 0.000000054 23 6 0.000001699 -0.000001073 -0.000000036 24 6 0.000000836 -0.000000723 -0.000000016 25 6 0.000000631 -0.000000976 0.000000236 26 6 0.000001297 -0.000001512 0.000000235 27 6 0.000001156 -0.000001651 0.000000302 28 6 0.000000189 -0.000001736 0.000000057 29 6 -0.000000587 -0.000001083 0.000000264 30 6 -0.000000292 -0.000000773 0.000000136 31 6 -0.000000150 -0.000001707 0.000000665 32 1 0.000000677 0.000001776 -0.000000392 33 1 -0.000001424 0.000002916 -0.000000400 34 1 0.000000531 -0.000000918 0.000000115 35 1 -0.000002167 -0.000001834 0.000000353 36 1 -0.000000599 0.000001147 -0.000000179 37 1 0.000002256 -0.000001401 0.000000153 38 1 0.000002062 -0.000001676 0.000000158 39 1 0.000001645 -0.000002141 0.000000269 40 1 -0.000001257 -0.000000945 0.000000212 41 1 -0.000000820 -0.000000429 0.000000054 42 1 -0.000000621 0.000002345 -0.000000338 43 1 0.000000608 0.000002437 -0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002916 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 0.000000482 RMS 0.000000083 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 84 DE= 5.14D-11 DEPred=-1.42D-11 R=-3.62D+00 Trust test=-3.62D+00 RLast= 9.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00135 0.00247 0.00433 0.01068 0.01140 Eigenvalues --- 0.01348 0.01538 0.01579 0.01756 0.01795 Eigenvalues --- 0.01803 0.01897 0.01909 0.02046 0.02086 Eigenvalues --- 0.02100 0.02145 0.02152 0.02183 0.02190 Eigenvalues --- 0.02205 0.02218 0.02244 0.02365 0.02411 Eigenvalues --- 0.02510 0.02518 0.02564 0.02588 0.02649 Eigenvalues --- 0.03149 0.03375 0.04660 0.05339 0.05717 Eigenvalues --- 0.05887 0.06183 0.06548 0.07121 0.07654 Eigenvalues --- 0.08288 0.09093 0.09201 0.11098 0.12736 Eigenvalues --- 0.13115 0.14202 0.15769 0.15891 0.15966 Eigenvalues --- 0.15996 0.16005 0.16008 0.16054 0.16123 Eigenvalues --- 0.16632 0.17334 0.17878 0.20496 0.21080 Eigenvalues --- 0.21993 0.22250 0.22763 0.22923 0.23521 Eigenvalues --- 0.23829 0.24038 0.24350 0.24613 0.24958 Eigenvalues --- 0.25014 0.25322 0.25987 0.26297 0.28147 Eigenvalues --- 0.29435 0.29899 0.30989 0.31654 0.32957 Eigenvalues --- 0.33272 0.33574 0.34386 0.34439 0.34861 Eigenvalues --- 0.35024 0.35140 0.35264 0.35298 0.35400 Eigenvalues --- 0.35431 0.35487 0.35583 0.35708 0.35905 Eigenvalues --- 0.35963 0.36319 0.37224 0.40274 0.42115 Eigenvalues --- 0.42492 0.43567 0.45785 0.46105 0.46275 Eigenvalues --- 0.46742 0.47777 0.48476 0.48946 0.49428 Eigenvalues --- 0.50544 0.51027 0.52057 0.52390 0.53827 Eigenvalues --- 0.54838 0.55887 0.56946 0.58815 0.61769 Eigenvalues --- 0.65123 0.67298 1.29972 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.11938178D-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: 0.34148 0.65852 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 -0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 0.00000 3.24046 R3 2.53227 -0.00000 -0.00000 0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 0.00000 2.55193 R5 1.84803 0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 -0.00000 -0.00000 0.00000 0.00000 2.49502 R9 2.55234 0.00000 0.00000 -0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 -0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 -0.00000 0.00000 -0.00000 2.45647 R14 2.60288 0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 -0.00000 -0.00000 0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R18 2.86562 -0.00000 -0.00000 0.00000 -0.00000 2.86562 R19 2.05492 0.00000 -0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 -0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 -0.00000 0.00000 2.93627 R22 2.78295 0.00000 -0.00000 0.00000 -0.00000 2.78295 R23 2.80658 0.00000 -0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 0.00000 -0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 -0.00000 0.00000 2.54359 R27 2.04635 0.00000 0.00000 -0.00000 0.00000 2.04635 R28 2.75267 -0.00000 -0.00000 0.00000 -0.00000 2.75267 R29 2.53568 -0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 -0.00000 -0.00000 0.00000 -0.00000 2.05637 R31 2.51083 0.00000 0.00000 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-0.00000 -0.00132 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 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=-2.804218D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582894 5.331204 7.264145 2 9 0 -1.126006 7.964915 3.820232 3 9 0 3.877085 9.621369 3.832043 4 8 0 3.100068 5.639934 4.899423 5 1 0 3.275082 5.388971 3.970582 6 7 0 5.296560 7.400554 0.961291 7 7 0 4.416026 5.999742 2.488757 8 7 0 4.967719 7.072059 3.097030 9 7 0 2.037249 7.549118 8.475043 10 7 0 -0.334692 9.377313 15.478920 11 6 0 4.635395 6.244792 1.209161 12 6 0 5.483608 7.895711 2.170854 13 6 0 4.926132 7.189523 4.545748 14 6 0 3.519083 6.945288 5.055737 15 6 0 2.407026 8.020743 4.910692 16 6 0 1.047492 7.532785 4.565273 17 6 0 0.103308 8.392308 4.139265 18 6 0 0.339748 9.824183 4.264404 19 6 0 1.628853 10.191341 4.201986 20 6 0 2.656119 9.361246 4.347043 21 6 0 3.043500 7.598261 6.287084 22 6 0 2.260652 6.935971 7.350810 23 6 0 0.956796 5.544709 8.846191 24 6 0 1.298776 6.773332 9.341066 25 6 0 0.947367 7.316160 10.666789 26 6 0 0.338589 6.517215 11.643152 27 6 0 0.005153 7.042997 12.881077 28 6 0 0.283823 8.385918 13.160687 29 6 0 0.897028 9.192518 12.196468 30 6 0 1.225086 8.656920 10.960000 31 6 0 -0.058796 8.935569 14.445031 32 1 0 4.306298 5.565840 0.436143 33 1 0 5.967372 8.828059 2.423257 34 1 0 0.817139 6.480074 4.671918 35 1 0 -0.478100 10.459462 4.598610 36 1 0 3.666280 8.391697 6.688356 37 1 0 0.375623 4.764111 9.314528 38 1 0 0.129758 5.471888 11.442282 39 1 0 -0.465026 6.421858 13.635053 40 1 0 1.111138 10.231514 12.420756 41 1 0 1.700071 9.271265 10.204394 42 1 0 5.297146 8.175407 4.815666 43 1 0 5.570579 6.422156 4.984053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112250 0.000000 3 F 5.953834 5.270189 0.000000 4 O 2.826489 4.942660 4.194626 0.000000 5 H 3.703295 5.101732 4.277241 0.977936 0.000000 6 N 7.602597 7.052758 3.897198 4.840790 4.145922 7 N 5.592665 6.029000 3.900136 2.769931 1.967383 8 N 5.643798 6.201104 2.868573 2.964409 2.541829 9 N 2.567461 5.643255 5.407094 4.190421 5.146711 10 N 9.355782 11.770558 12.387427 11.734195 12.703511 11 C 6.842165 6.555170 4.342329 4.042414 3.195047 12 C 6.908970 6.812652 2.884157 4.267890 3.794779 13 C 4.692575 6.144589 2.742946 2.420914 2.509735 14 C 3.351292 4.913549 2.964288 1.379840 1.912909 15 C 3.667636 3.697909 2.426223 2.479655 2.926355 16 C 3.523850 2.337929 3.592549 2.812048 3.148294 17 C 4.617835 1.340022 3.980749 4.139320 4.371343 18 C 5.543529 2.408859 3.569428 5.052777 5.326690 19 C 5.744550 3.562577 2.348674 4.833860 5.081966 20 C 5.089453 4.065924 1.350424 3.788189 4.037797 21 C 2.868373 4.858453 3.288625 2.400802 3.209482 22 C 1.744174 4.999315 4.712317 2.897176 3.853339 23 C 1.714776 5.954471 7.091469 4.492178 5.400951 24 C 2.544417 6.146465 6.716272 4.925184 5.887643 25 C 3.990230 7.182973 7.785306 6.380154 7.346530 26 C 4.704320 8.089435 9.119767 7.339841 8.292422 27 C 6.080249 9.177601 10.174717 8.674900 9.634582 28 C 6.766689 9.455631 10.072808 9.149872 10.118664 29 C 6.301426 8.704079 8.889783 8.409584 9.369488 30 C 4.984753 7.548694 7.666226 7.024839 7.983354 31 C 8.200714 10.722288 11.340061 10.581033 11.550203 32 H 7.354834 6.835023 5.306946 4.623997 3.686047 33 H 7.408497 7.280972 2.642597 4.951461 4.633569 34 H 2.936992 2.589582 4.465019 2.443227 2.779183 35 H 6.136106 2.692289 4.500851 6.010127 6.339612 36 H 3.746818 5.601275 3.116899 3.330628 4.068870 37 H 2.446052 6.533553 8.118548 5.261446 6.111880 38 H 4.425859 8.117128 9.443324 7.187488 8.107172 39 H 6.780264 9.957340 11.188825 9.467446 10.414282 40 H 7.129252 9.171221 9.043712 9.033765 9.976889 41 H 4.917609 7.102871 6.743057 6.579459 7.510878 42 H 5.280170 6.503235 2.252753 3.356008 3.545015 43 H 4.721295 6.969852 3.798686 2.592771 2.713651 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191559 6.625312 6.143147 0.000000 10 N 15.696500 14.238034 13.665319 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825897 15.431800 12 C 1.320307 2.198975 1.342515 7.193073 14.599738 13 C 3.609721 2.430432 1.454067 4.890225 12.328703 14 C 4.486778 2.878880 2.439498 3.775194 11.375810 15 C 4.932729 3.739826 3.278189 3.614382 11.002033 16 C 5.573218 4.243721 4.211435 4.033136 11.154389 17 C 6.168708 5.200777 5.147019 4.821832 11.390779 18 C 6.430748 5.864752 5.509543 5.078081 11.243661 19 C 5.634064 5.317235 4.700944 5.040550 11.475512 20 C 4.720122 4.224950 3.485169 4.550515 11.526660 21 C 5.786142 4.343545 3.762440 2.408758 9.953243 22 C 7.089325 5.400159 5.043944 1.299907 8.874803 23 C 9.189634 7.251917 7.174479 2.307116 7.768518 24 C 9.305714 7.567682 7.248335 1.377382 6.864560 25 C 10.635756 8.980242 8.574617 2.458834 5.389678 26 C 11.809484 10.034750 9.735137 3.739945 4.831830 27 C 13.046384 11.337746 10.970664 4.878392 3.509033 28 C 13.225874 11.690125 11.177759 5.072475 2.596079 29 C 12.198206 10.808182 10.191498 4.224911 3.510808 30 C 10.868741 9.434227 8.851292 2.839339 4.834512 31 C 14.589289 13.099450 12.550523 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585213 16.197260 33 H 2.150605 3.226506 2.129980 7.328415 14.507516 34 H 5.889078 4.236613 4.478619 4.134644 11.247755 35 H 7.478884 6.949320 6.586819 5.461118 10.934933 36 H 6.036510 4.890828 4.041387 2.560455 9.708409 37 H 10.047040 8.027626 8.066674 3.349925 7.732135 38 H 11.843427 9.940640 9.778018 4.093643 5.635823 39 H 13.956288 12.175498 11.873811 5.844468 3.485906 40 H 12.524034 11.290473 10.572948 4.860204 3.488904 41 H 10.093030 8.809672 8.125802 2.463765 5.654390 42 H 3.931488 3.305207 2.068721 4.940668 12.118876 43 H 4.149092 2.781713 2.084866 5.093277 12.399492 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617349 1.516418 0.000000 15 C 4.671292 4.121614 2.677686 1.553806 0.000000 16 C 5.078924 5.054115 3.893849 2.587368 1.485177 17 C 5.808369 5.750554 4.987138 3.821165 2.457697 18 C 6.371745 5.878881 5.296745 4.361470 2.818461 19 C 5.794096 4.924891 4.472262 3.852106 2.412325 20 C 4.845216 3.857237 3.147828 2.661542 1.475363 21 C 5.491021 4.794367 2.596848 1.472674 1.574181 22 C 6.620950 6.175798 3.877814 2.617460 2.674384 23 C 8.505671 8.401152 6.079050 4.784818 4.870530 24 C 8.805694 8.377618 6.027105 4.829428 4.734180 25 C 10.207649 9.648537 7.301626 6.183460 5.979941 26 C 11.287379 10.867193 8.477658 7.327539 7.201739 27 C 12.582126 12.060243 9.680661 8.578647 8.381647 28 C 12.898045 12.167764 9.858984 8.844916 8.526650 29 C 11.974364 11.100962 8.875763 7.931914 7.532309 30 C 10.607895 9.796098 7.549412 6.561435 6.196436 31 C 14.299089 13.507589 11.220248 10.243109 9.890439 32 H 1.080202 3.134259 4.461995 4.885001 5.445675 33 H 3.149835 1.080281 2.876447 4.058189 4.417596 34 H 5.159953 5.480445 4.171697 2.768437 2.226750 35 H 7.443093 6.928836 6.316725 5.341896 3.790606 36 H 5.964056 4.894539 2.761018 2.186141 2.209845 37 H 9.275507 9.323652 7.023603 5.725048 5.841748 38 H 11.207805 10.977158 8.574243 7.378779 7.371856 39 H 13.433110 12.999475 10.595723 9.473741 9.323067 40 H 12.410246 11.385734 9.264104 8.416709 7.935231 41 H 9.934278 8.985825 6.838230 5.935288 5.485150 42 H 4.143919 2.666088 1.087416 2.175393 2.895815 43 H 3.893050 3.176951 1.093744 2.118358 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745519 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328674 0.000000 21 C 2.636848 3.726709 4.044285 3.615650 2.649894 22 C 3.096313 4.133892 4.643010 4.572930 3.880846 23 C 4.720904 5.567083 6.299796 6.603900 6.139706 24 C 4.842324 5.577540 5.999993 6.180766 5.786185 25 C 6.106181 6.669265 6.902892 7.108078 6.858674 26 C 7.185422 7.738194 8.085912 8.398508 8.166558 27 C 8.395174 8.845877 9.060574 9.374171 9.232098 28 C 8.671341 9.023230 9.011969 9.237260 9.179291 29 C 7.811049 8.135652 7.976666 8.089806 8.045890 30 C 6.495209 6.917429 6.854001 6.941774 6.802583 31 C 10.039984 10.321348 10.227103 10.456820 10.465244 32 H 5.615907 6.274325 6.965816 6.538008 5.694149 33 H 5.520071 6.125504 6.004351 4.883151 3.866476 34 H 1.082884 2.109482 3.402505 3.827952 3.433445 35 H 3.300603 2.195942 1.088186 2.160659 3.330570 36 H 3.478974 4.380940 4.358139 3.684001 2.728039 37 H 5.538265 6.326240 7.149082 7.560654 7.142144 38 H 7.237594 7.865341 8.396934 8.771681 8.476557 39 H 9.261899 9.714713 10.001627 10.371889 10.229794 40 H 8.306371 8.542921 8.202868 8.235158 8.266147 41 H 5.936990 6.333088 6.118797 6.072933 5.935545 42 H 4.305255 5.242186 5.253394 4.230481 2.932720 43 H 4.676237 5.872497 6.281185 5.509591 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096939 4.721640 3.025051 2.507420 1.400788 27 C 7.281525 5.973490 4.408037 3.778605 2.421870 28 C 7.448667 6.305939 5.209629 4.268497 2.793600 29 C 6.486124 5.516509 4.953225 3.763932 2.421399 30 C 5.124795 4.130413 3.771740 2.484810 1.400264 31 C 8.829764 7.726979 6.623923 5.706902 4.232016 32 H 6.321306 7.339928 9.052542 9.476332 10.909269 33 H 4.999059 6.449848 8.782957 8.594985 9.769448 34 H 2.969139 3.077017 4.280067 4.703075 6.054295 35 H 4.841392 5.243124 6.652494 6.263843 6.981053 36 H 1.085548 2.129266 4.483625 3.906539 4.937327 37 H 4.931063 3.482312 1.080016 2.211309 2.944224 38 H 6.291853 4.839875 2.725615 2.734130 2.161298 39 H 8.227170 6.869159 5.071899 4.655412 3.406643 40 H 6.949099 6.155188 5.896395 4.634514 3.406246 41 H 4.466437 3.729717 4.035393 2.673208 2.145416 42 H 2.752651 4.145293 6.481076 6.199356 7.341289 43 H 3.076889 4.101361 6.080545 6.111889 7.380164 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722482 2.455987 1.438417 2.456758 3.724438 32 H 11.926646 13.249838 13.639911 12.770323 11.392989 33 H 11.046703 12.169655 12.156916 11.016209 9.767013 34 H 6.987739 8.268404 8.716414 7.998912 6.666713 35 H 8.113808 8.972459 8.842470 7.824549 6.827685 36 H 6.255974 7.319332 7.302884 6.216861 4.927140 37 H 2.915002 4.248628 5.283830 5.309259 4.310816 38 H 1.084743 2.134020 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395477 2.149288 1.083499 42 H 8.599503 9.712795 9.737407 8.652849 7.386905 43 H 8.469142 9.681033 9.932950 9.029724 7.719419 31 32 33 34 35 31 C 0.000000 32 H 15.055167 0.000000 33 H 13.448022 4.165316 0.000000 34 H 10.114863 5.563438 6.090517 0.000000 35 H 9.972466 8.010252 6.995552 4.185517 0.000000 36 H 8.621948 6.890955 4.865851 3.979690 5.081198 37 H 6.626601 9.742622 9.760785 4.969235 7.443504 38 H 4.587934 11.772315 11.255417 6.879445 8.490066 39 H 2.672046 14.060922 13.148000 9.054564 9.897460 40 H 2.673183 13.251736 11.202798 8.614188 7.985212 41 H 4.603184 10.767605 8.885515 6.259282 6.130339 42 H 11.044847 5.193441 2.568808 4.792210 6.214297 43 H 11.292352 4.797412 3.536027 4.764029 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605458 2.255823 0.000000 39 H 8.318927 4.703377 2.462612 0.000000 40 H 6.540190 6.331045 4.957273 4.297940 0.000000 41 H 4.123365 4.781262 4.293427 4.957438 2.486198 42 H 2.492684 7.489865 8.827397 10.679848 8.921190 43 H 3.226469 6.963454 8.497898 10.548381 9.471134 41 42 43 41 H 0.000000 42 H 6.571016 0.000000 43 H 7.095789 1.782416 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): 0.3255871 0.0636694 0.0617263 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 2864.6319190265 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000021 0.000017 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2999. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2866 1782. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2486. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2155 397. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 3 cycles NFock= 3 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 0.000001609 -0.000000467 -0.000000023 2 9 -0.000000648 -0.000002223 0.000000398 3 9 -0.000001788 0.000001328 -0.000000130 4 8 0.000001132 0.000000754 -0.000000183 5 1 0.000001228 0.000000891 -0.000000222 6 7 -0.000000519 0.000002432 -0.000000366 7 7 0.000000569 0.000001727 -0.000000343 8 7 -0.000000083 0.000002146 -0.000000332 9 7 0.000000174 -0.000000183 0.000000020 10 7 -0.000000252 -0.000002124 0.000000321 11 6 0.000000273 0.000001978 -0.000000310 12 6 -0.000000785 0.000002567 -0.000000408 13 6 -0.000000011 0.000002037 -0.000000323 14 6 0.000000247 0.000001089 -0.000000185 15 6 -0.000000511 0.000000195 -0.000000037 16 6 -0.000000238 -0.000000702 0.000000137 17 6 -0.000000896 -0.000001304 0.000000277 18 6 -0.000001855 -0.000001229 0.000000317 19 6 -0.000002259 -0.000000177 0.000000114 20 6 -0.000001523 0.000000403 0.000000052 21 6 -0.000000077 0.000000630 -0.000000093 22 6 0.000000551 0.000000110 -0.000000000 23 6 0.000001699 -0.000000909 0.000000078 24 6 0.000000871 -0.000000682 0.000000057 25 6 0.000000623 -0.000001011 0.000000159 26 6 0.000001351 -0.000001446 0.000000056 27 6 0.000001031 -0.000001978 0.000000151 28 6 0.000000200 -0.000001629 0.000000123 29 6 -0.000000390 -0.000000985 0.000000053 30 6 -0.000000269 -0.000000927 0.000000088 31 6 -0.000000170 -0.000001695 0.000000704 32 1 0.000000681 0.000001775 -0.000000334 33 1 -0.000001410 0.000002884 -0.000000397 34 1 0.000000519 -0.000000884 0.000000112 35 1 -0.000002292 -0.000001789 0.000000418 36 1 -0.000000603 0.000001084 -0.000000151 37 1 0.000002291 -0.000001361 0.000000096 38 1 0.000001996 -0.000001593 0.000000168 39 1 0.000001560 -0.000002126 0.000000310 40 1 -0.000001199 -0.000000923 0.000000276 41 1 -0.000000786 -0.000000460 0.000000152 42 1 -0.000000647 0.000002307 -0.000000348 43 1 0.000000605 0.000002471 -0.000000449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002884 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 0.000000391 RMS 0.000000047 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 85 DE= -3.59D-11 DEPred=-2.80D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00210 0.00228 0.00408 0.01040 0.01143 Eigenvalues --- 0.01329 0.01536 0.01584 0.01749 0.01796 Eigenvalues --- 0.01806 0.01896 0.01909 0.02045 0.02085 Eigenvalues --- 0.02100 0.02146 0.02152 0.02183 0.02190 Eigenvalues --- 0.02205 0.02219 0.02243 0.02365 0.02402 Eigenvalues --- 0.02512 0.02521 0.02563 0.02588 0.02648 Eigenvalues --- 0.03146 0.03387 0.04683 0.05338 0.05717 Eigenvalues --- 0.05887 0.06131 0.06541 0.07104 0.07643 Eigenvalues --- 0.08280 0.09093 0.09186 0.10966 0.12706 Eigenvalues --- 0.13009 0.14067 0.15769 0.15891 0.15967 Eigenvalues --- 0.15995 0.16005 0.16008 0.16050 0.16124 Eigenvalues --- 0.16634 0.17306 0.17871 0.20492 0.21049 Eigenvalues --- 0.21986 0.22237 0.22753 0.22923 0.23521 Eigenvalues --- 0.23830 0.24035 0.24350 0.24614 0.24957 Eigenvalues --- 0.25014 0.25297 0.25964 0.26235 0.28157 Eigenvalues --- 0.29467 0.29897 0.30848 0.31630 0.32983 Eigenvalues --- 0.33268 0.33595 0.34382 0.34440 0.34849 Eigenvalues --- 0.35021 0.35140 0.35248 0.35300 0.35401 Eigenvalues --- 0.35431 0.35490 0.35584 0.35707 0.35902 Eigenvalues --- 0.35961 0.36315 0.37209 0.40218 0.42152 Eigenvalues --- 0.42493 0.43584 0.45786 0.46070 0.46218 Eigenvalues --- 0.46731 0.47760 0.48455 0.48968 0.49395 Eigenvalues --- 0.50412 0.51027 0.52051 0.52399 0.53807 Eigenvalues --- 0.54769 0.55854 0.56958 0.58839 0.61693 Eigenvalues --- 0.65036 0.67314 1.29946 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-3.73795547D-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= 2.09668673D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 -0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 -0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 -0.00000 0.00000 -0.00000 -0.00000 2.60288 R15 2.18766 -0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 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2.58511 R35 2.04093 -0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 -0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 -0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 -0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 -0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 -0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 -0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01183 A23 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10532 -0.00000 0.00000 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0.00000 0.00000 -0.19238 D60 -2.54930 -0.00000 0.00000 0.00000 0.00000 -2.54930 D61 2.32753 -0.00000 0.00000 0.00000 0.00000 2.32753 D62 -0.02939 -0.00000 0.00000 0.00000 0.00000 -0.02939 D63 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D64 -0.20508 0.00000 0.00000 0.00000 0.00000 -0.20508 D65 -0.01840 0.00000 0.00000 0.00000 0.00000 -0.01840 D66 2.92186 0.00000 0.00000 0.00000 0.00000 2.92186 D67 -2.82269 0.00000 0.00000 0.00000 0.00000 -2.82269 D68 0.53623 -0.00000 0.00000 0.00000 0.00000 0.53623 D69 0.51590 0.00000 0.00000 -0.00000 -0.00000 0.51590 D70 -2.40836 -0.00000 0.00000 0.00000 0.00000 -2.40836 D71 -0.28212 -0.00000 0.00000 0.00000 0.00000 -0.28212 D72 2.62557 -0.00000 0.00000 -0.00000 -0.00000 2.62557 D73 2.72193 -0.00000 0.00000 -0.00001 -0.00001 2.72192 D74 -0.25477 0.00000 0.00000 -0.00000 -0.00000 -0.25477 D75 -0.14305 -0.00000 0.00000 -0.00000 -0.00000 -0.14305 D76 2.98585 -0.00000 0.00000 0.00000 0.00000 2.98585 D77 1.17346 -0.00000 0.00000 -0.00000 -0.00000 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D96 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.549986D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582907 5.331202 7.264148 2 9 0 -1.126014 7.964890 3.820244 3 9 0 3.877064 9.621371 3.832024 4 8 0 3.100079 5.639935 4.899425 5 1 0 3.275094 5.388972 3.970584 6 7 0 5.296566 7.400555 0.961289 7 7 0 4.416032 5.999747 2.488759 8 7 0 4.967722 7.072067 3.097029 9 7 0 2.037250 7.549120 8.475042 10 7 0 -0.334689 9.377315 15.478920 11 6 0 4.635403 6.244793 1.209162 12 6 0 5.483611 7.895717 2.170851 13 6 0 4.926132 7.189537 4.545747 14 6 0 3.519085 6.945292 5.055736 15 6 0 2.407022 8.020741 4.910691 16 6 0 1.047489 7.532774 4.565277 17 6 0 0.103298 8.392290 4.139272 18 6 0 0.339730 9.824168 4.264409 19 6 0 1.628832 10.191330 4.201984 20 6 0 2.656105 9.361243 4.347036 21 6 0 3.043499 7.598266 6.287083 22 6 0 2.260656 6.935973 7.350810 23 6 0 0.956807 5.544707 8.846193 24 6 0 1.298780 6.773333 9.341066 25 6 0 0.947368 7.316161 10.666788 26 6 0 0.338545 6.517229 11.643134 27 6 0 0.005109 7.043012 12.881058 28 6 0 0.283825 8.385920 13.160687 29 6 0 0.897075 9.192506 12.196485 30 6 0 1.225132 8.656908 10.960016 31 6 0 -0.058793 8.935571 14.445031 32 1 0 4.306308 5.565837 0.436147 33 1 0 5.967373 8.828066 2.423251 34 1 0 0.817143 6.480061 4.671922 35 1 0 -0.478120 10.459443 4.598618 36 1 0 3.666275 8.391705 6.688353 37 1 0 0.375641 4.764105 9.314531 38 1 0 0.129673 5.471914 11.442249 39 1 0 -0.465107 6.421884 13.635021 40 1 0 1.111222 10.231492 12.420787 41 1 0 1.700152 9.271243 10.204424 42 1 0 5.297137 8.175426 4.815660 43 1 0 5.570586 6.422178 4.984056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112244 0.000000 3 F 5.953837 5.270186 0.000000 4 O 2.826489 4.942662 4.194625 0.000000 5 H 3.703295 5.101736 4.277238 0.977936 0.000000 6 N 7.602599 7.052775 3.897194 4.840791 4.145922 7 N 5.592663 6.029006 3.900129 2.769929 1.967382 8 N 5.643798 6.201112 2.868571 2.964409 2.541829 9 N 2.567461 5.643248 5.407102 4.190421 5.146711 10 N 9.355784 11.770550 12.387438 11.734195 12.703511 11 C 6.842165 6.555182 4.342322 4.042414 3.195046 12 C 6.908972 6.812667 2.884158 4.267891 3.794780 13 C 4.692575 6.144591 2.742947 2.420914 2.509736 14 C 3.351291 4.913549 2.964290 1.379840 1.912909 15 C 3.667634 3.697910 2.426224 2.479656 2.926356 16 C 3.523847 2.337929 3.592547 2.812049 3.148297 17 C 4.617830 1.340022 3.980747 4.139322 4.371346 18 C 5.543525 2.408859 3.569428 5.052780 5.326693 19 C 5.744545 3.562575 2.348675 4.833859 5.081965 20 C 5.089452 4.065924 1.350424 3.788189 4.037796 21 C 2.868373 4.858451 3.288632 2.400803 3.209483 22 C 1.744174 4.999310 4.712324 2.897177 3.853339 23 C 1.714776 5.954460 7.091473 4.492178 5.400951 24 C 2.544417 6.146454 6.716280 4.925184 5.887643 25 C 3.990230 7.182961 7.785314 6.380155 7.346531 26 C 4.704320 8.089392 9.119773 7.339845 8.292425 27 C 6.080249 9.177562 10.174724 8.674903 9.634584 28 C 6.766690 9.455621 10.072818 9.149872 10.118664 29 C 6.301427 8.704099 8.889796 8.409582 9.369487 30 C 4.984754 7.548717 7.666238 7.024836 7.983352 31 C 8.200716 10.722279 11.340071 10.581034 11.550204 32 H 7.354833 6.835035 5.306937 4.623996 3.686046 33 H 7.408500 7.280990 2.642605 4.951464 4.633570 34 H 2.936989 2.589582 4.465016 2.443228 2.779185 35 H 6.136100 2.692290 4.500851 6.010128 6.339614 36 H 3.746818 5.601273 3.116910 3.330628 4.068870 37 H 2.446051 6.533543 8.118552 5.261445 6.111878 38 H 4.425858 8.117058 9.443329 7.187495 8.107178 39 H 6.780264 9.957284 11.188830 9.467451 10.414286 40 H 7.129253 9.171261 9.043726 9.033760 9.976886 41 H 4.917611 7.102924 6.743072 6.579453 7.510874 42 H 5.280170 6.503233 2.252755 3.356008 3.545015 43 H 4.721295 6.969855 3.798688 2.592773 2.713655 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191562 6.625311 6.143147 0.000000 10 N 15.696503 14.238033 13.665319 7.617263 0.000000 11 C 1.354387 1.321188 2.087788 7.825897 15.431801 12 C 1.320307 2.198975 1.342515 7.193077 14.599741 13 C 3.609721 2.430432 1.454067 4.890224 12.328701 14 C 4.486780 2.878878 2.439498 3.775195 11.375810 15 C 4.932735 3.739825 3.278191 3.614381 11.002033 16 C 5.573228 4.243723 4.211440 4.033132 11.154387 17 C 6.168723 5.200782 5.147026 4.821826 11.390773 18 C 6.430764 5.864756 5.509550 5.078075 11.243655 19 C 5.634075 5.317236 4.700948 5.040545 11.475509 20 C 4.720128 4.224949 3.485171 4.550517 11.526662 21 C 5.786145 4.343543 3.762440 2.408759 9.953243 22 C 7.089327 5.400158 5.043945 1.299907 8.874803 23 C 9.189635 7.251915 7.174479 2.307116 7.768520 24 C 9.305716 7.567681 7.248335 1.377382 6.864561 25 C 10.635758 8.980241 8.574618 2.458834 5.389679 26 C 11.809490 10.034753 9.735144 3.739947 4.831830 27 C 13.046389 11.337748 10.970670 4.878394 3.509034 28 C 13.225877 11.690124 11.177759 5.072475 2.596079 29 C 12.198206 10.808177 10.191492 4.224908 3.510809 30 C 10.868741 9.434222 8.851286 2.839336 4.834513 31 C 14.589292 13.099449 12.550523 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585212 16.197260 33 H 2.150605 3.226506 2.129979 7.328420 14.507520 34 H 5.889086 4.236615 4.478622 4.134642 11.247755 35 H 7.478900 6.949325 6.586826 5.461110 10.934922 36 H 6.036513 4.890827 4.041388 2.560455 9.708409 37 H 10.047041 8.027623 8.066674 3.349925 7.732138 38 H 11.843435 9.940647 9.778031 4.093648 5.635823 39 H 13.956294 12.175503 11.873821 5.844471 3.485907 40 H 12.524032 11.290465 10.572937 4.860200 3.488904 41 H 10.093028 8.809664 8.125789 2.463758 5.654391 42 H 3.931488 3.305206 2.068721 4.940667 12.118874 43 H 4.149091 2.781717 2.084867 5.093275 12.399487 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539607 0.000000 14 C 4.066078 3.617351 1.516419 0.000000 15 C 4.671294 4.121621 2.677686 1.553806 0.000000 16 C 5.078930 5.054125 3.893850 2.587368 1.485177 17 C 5.808379 5.750568 4.987140 3.821166 2.457698 18 C 6.371755 5.878896 5.296746 4.361471 2.818462 19 C 5.794102 4.924902 4.472261 3.852105 2.412323 20 C 4.845218 3.857245 3.147827 2.661542 1.475363 21 C 5.491022 4.794370 2.596847 1.472675 1.574180 22 C 6.620951 6.175801 3.877813 2.617460 2.674383 23 C 8.505671 8.401155 6.079050 4.784817 4.870528 24 C 8.805695 8.377621 6.027104 4.829428 4.734178 25 C 10.207650 9.648540 7.301626 6.183460 5.979939 26 C 11.287381 10.867202 8.477668 7.327543 7.201731 27 C 12.582128 12.060250 9.680669 8.578651 8.381640 28 C 12.898046 12.167767 9.858982 8.844916 8.526649 29 C 11.974362 11.100959 8.875751 7.931910 7.532314 30 C 10.607893 9.796095 7.549399 6.561431 6.196443 31 C 14.299090 13.507592 11.220247 10.243109 9.890439 32 H 1.080202 3.134259 4.461995 4.885000 5.445676 33 H 3.149835 1.080281 2.876447 4.058193 4.417605 34 H 5.159958 5.480452 4.171698 2.768437 2.226751 35 H 7.443104 6.928851 6.316725 5.341896 3.790606 36 H 5.964057 4.894542 2.761016 2.186142 2.209846 37 H 9.275506 9.323654 7.023603 5.725047 5.841746 38 H 11.207810 10.977171 8.574263 7.378788 7.371844 39 H 13.433113 12.999485 10.595737 9.473746 9.323057 40 H 12.410243 11.385728 9.264085 8.416703 7.935241 41 H 9.934276 8.985818 6.838207 5.935280 5.485164 42 H 4.143918 2.666088 1.087416 2.175392 2.895811 43 H 3.893052 3.176949 1.093744 2.118359 3.545268 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417009 1.456651 0.000000 19 C 2.745517 2.359604 1.341823 0.000000 20 C 2.445112 2.738404 2.363625 1.328674 0.000000 21 C 2.636847 3.726707 4.044283 3.615647 2.649895 22 C 3.096311 4.133888 4.643006 4.572926 3.880847 23 C 4.720898 5.567074 6.299788 6.603893 6.139705 24 C 4.842319 5.577531 5.999985 6.180760 5.786185 25 C 6.106176 6.669256 6.902883 7.108072 6.858674 26 C 7.185401 7.738161 8.085879 8.398486 8.166550 27 C 8.395156 8.845848 9.060544 9.374151 9.232092 28 C 8.671338 9.023223 9.011961 9.237256 9.179292 29 C 7.811060 8.135668 7.976682 8.089818 8.045900 30 C 6.495223 6.917448 6.854020 6.941788 6.802594 31 C 10.039982 10.321341 10.227096 10.456817 10.465246 32 H 5.615912 6.274334 6.965825 6.538012 5.694149 33 H 5.520083 6.125521 6.004369 4.883167 3.866487 34 H 1.082884 2.109481 3.402505 3.827950 3.433444 35 H 3.300603 2.195943 1.088185 2.160659 3.330571 36 H 3.478974 4.380939 4.358138 3.684000 2.728043 37 H 5.538260 6.326232 7.149075 7.560648 7.142143 38 H 7.237560 7.865289 8.396882 8.771648 8.476543 39 H 9.261872 9.714670 10.001583 10.371860 10.229783 40 H 8.306393 8.542953 8.202903 8.235183 8.266163 41 H 5.937021 6.333132 6.118845 6.072967 5.935566 42 H 4.305253 5.242184 5.253391 4.230476 2.932715 43 H 4.676239 5.872499 6.281185 5.509589 4.187851 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096942 4.721642 3.025050 2.507421 1.400789 27 C 7.281527 5.973491 4.408036 3.778606 2.421870 28 C 7.448667 6.305939 5.209630 4.268498 2.793601 29 C 6.486121 5.516508 4.953227 3.763932 2.421399 30 C 5.124792 4.130411 3.771743 2.484810 1.400264 31 C 8.829764 7.726979 6.623925 5.706903 4.232017 32 H 6.321306 7.339927 9.052541 9.476331 10.909268 33 H 4.999064 6.449853 8.782961 8.594990 9.769453 34 H 2.969139 3.077015 4.280062 4.703072 6.054291 35 H 4.841389 5.243118 6.652483 6.263831 6.981040 36 H 1.085548 2.129266 4.483625 3.906539 4.937327 37 H 4.931063 3.482312 1.080016 2.211309 2.944225 38 H 6.291860 4.839879 2.725611 2.734131 2.161298 39 H 8.227174 6.869161 5.071898 4.655412 3.406644 40 H 6.949093 6.155185 5.896398 4.634514 3.406246 41 H 4.466430 3.729714 4.035397 2.673208 2.145416 42 H 2.752650 4.145292 6.481076 6.199356 7.341289 43 H 3.076886 4.101359 6.080545 6.111888 7.380162 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399742 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414728 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926645 13.249837 13.639910 12.770323 11.392989 33 H 11.046715 12.169665 12.156921 11.016207 9.767011 34 H 6.987720 8.268387 8.716413 7.998924 6.666727 35 H 8.113765 8.972420 8.842458 7.824568 6.827707 36 H 6.255981 7.319338 7.302883 6.216853 4.927131 37 H 2.914998 4.248627 5.283833 5.309265 4.310821 38 H 1.084742 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149287 1.083499 42 H 8.599515 9.712805 9.737406 8.652836 7.386891 43 H 8.469157 9.681045 9.932946 9.029704 7.719397 31 32 33 34 35 31 C 0.000000 32 H 15.055167 0.000000 33 H 13.448027 4.165316 0.000000 34 H 10.114863 5.563441 6.090527 0.000000 35 H 9.972455 8.010262 6.995569 4.185517 0.000000 36 H 8.621947 6.890955 4.865856 3.979690 5.081195 37 H 6.626605 9.742620 9.760788 4.969230 7.443495 38 H 4.587934 11.772315 11.255435 6.879411 8.490002 39 H 2.672046 14.060921 13.148015 9.054539 9.897404 40 H 2.673184 13.251736 11.202791 8.614210 7.985254 41 H 4.603185 10.767605 8.885507 6.259311 6.130395 42 H 11.044845 5.193441 2.568808 4.792208 6.214292 43 H 11.292347 4.797416 3.536022 4.764032 7.282507 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605472 2.255810 0.000000 39 H 8.318937 4.703373 2.462611 0.000000 40 H 6.540176 6.331052 4.957273 4.297940 0.000000 41 H 4.123346 4.781269 4.293427 4.957438 2.486198 42 H 2.492683 7.489865 8.827420 10.679864 8.921168 43 H 3.226463 6.963453 8.497929 10.548402 9.471102 41 42 43 41 H 0.000000 42 H 6.570989 0.000000 43 H 7.095751 1.782416 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): 0.3255870 0.0636694 0.0617263 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 2864.6318507937 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000035 -0.000028 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 831. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3022 899. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1740. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3230 1107. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001597 -0.000000317 0.000000019 2 9 -0.000000571 -0.000002232 0.000000400 3 9 -0.000001734 0.000001344 -0.000000068 4 8 0.000001100 0.000000796 -0.000000170 5 1 0.000001231 0.000000901 -0.000000222 6 7 -0.000000434 0.000002481 -0.000000415 7 7 0.000000611 0.000001749 -0.000000378 8 7 -0.000000059 0.000002186 -0.000000388 9 7 0.000000298 -0.000000267 -0.000000202 10 7 -0.000000237 -0.000002147 0.000000240 11 6 0.000000143 0.000001844 -0.000000171 12 6 -0.000000849 0.000002560 -0.000000258 13 6 -0.000000003 0.000002006 -0.000000412 14 6 0.000000354 0.000001157 -0.000000203 15 6 -0.000000494 0.000000043 -0.000000148 16 6 -0.000000393 -0.000000634 0.000000077 17 6 -0.000000942 -0.000001128 0.000000280 18 6 -0.000001871 -0.000001669 0.000000375 19 6 -0.000002208 0.000000197 0.000000021 20 6 -0.000001591 0.000000300 0.000000093 21 6 -0.000000136 0.000000496 0.000000119 22 6 0.000000596 0.000000188 -0.000000042 23 6 0.000001727 -0.000000949 -0.000000005 24 6 0.000000776 -0.000000759 0.000000099 25 6 0.000000647 -0.000000973 0.000000204 26 6 0.000001319 -0.000001437 0.000000201 27 6 0.000001178 -0.000001489 0.000000358 28 6 0.000000185 -0.000001722 0.000000078 29 6 -0.000000654 -0.000001168 0.000000378 30 6 -0.000000318 -0.000000845 0.000000175 31 6 -0.000000083 -0.000001835 0.000000392 32 1 0.000000687 0.000001776 -0.000000406 33 1 -0.000001424 0.000002920 -0.000000406 34 1 0.000000537 -0.000000905 0.000000114 35 1 -0.000002273 -0.000001755 0.000000417 36 1 -0.000000581 0.000001160 -0.000000178 37 1 0.000002254 -0.000001405 0.000000156 38 1 0.000002060 -0.000001698 0.000000159 39 1 0.000001661 -0.000002133 0.000000246 40 1 -0.000001262 -0.000000968 0.000000199 41 1 -0.000000823 -0.000000417 0.000000051 42 1 -0.000000633 0.000002314 -0.000000335 43 1 0.000000613 0.000002434 -0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002920 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 0.000000277 RMS 0.000000069 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 86 DE= 6.50D-11 DEPred=-1.55D-11 R=-4.20D+00 Trust test=-4.20D+00 RLast= 9.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00142 0.00242 0.00439 0.01074 0.01138 Eigenvalues --- 0.01349 0.01538 0.01581 0.01754 0.01795 Eigenvalues --- 0.01804 0.01899 0.01909 0.02046 0.02086 Eigenvalues --- 0.02100 0.02146 0.02152 0.02183 0.02190 Eigenvalues --- 0.02205 0.02218 0.02246 0.02365 0.02411 Eigenvalues --- 0.02511 0.02519 0.02562 0.02587 0.02648 Eigenvalues --- 0.03149 0.03377 0.04666 0.05341 0.05717 Eigenvalues --- 0.05888 0.06170 0.06548 0.07124 0.07646 Eigenvalues --- 0.08288 0.09089 0.09200 0.11070 0.12709 Eigenvalues --- 0.13124 0.14197 0.15766 0.15890 0.15966 Eigenvalues --- 0.15996 0.16005 0.16008 0.16054 0.16123 Eigenvalues --- 0.16624 0.17295 0.17885 0.20504 0.21067 Eigenvalues --- 0.21992 0.22242 0.22779 0.22918 0.23519 Eigenvalues --- 0.23829 0.24037 0.24355 0.24609 0.24966 Eigenvalues --- 0.25014 0.25323 0.25979 0.26267 0.28182 Eigenvalues --- 0.29432 0.29894 0.30942 0.31662 0.32966 Eigenvalues --- 0.33257 0.33541 0.34383 0.34439 0.34867 Eigenvalues --- 0.35024 0.35139 0.35259 0.35299 0.35401 Eigenvalues --- 0.35431 0.35492 0.35584 0.35707 0.35903 Eigenvalues --- 0.35963 0.36327 0.37210 0.40211 0.42135 Eigenvalues --- 0.42493 0.43579 0.45787 0.46101 0.46330 Eigenvalues --- 0.46748 0.47775 0.48452 0.48956 0.49459 Eigenvalues --- 0.50490 0.51035 0.52045 0.52382 0.53826 Eigenvalues --- 0.54825 0.55853 0.56951 0.58856 0.61700 Eigenvalues --- 0.65066 0.67290 1.29964 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-9.97768417D-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: 0.36467 0.63533 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 0.00000 2.53227 R4 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 -0.00000 0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 -0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 -0.00000 -0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 -0.00000 -0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 0.00000 -0.00000 0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 0.00000 -0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 0.00000 -0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 0.00000 -0.00000 0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 -0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 -0.00000 -0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 0.00000 2.05637 R31 2.51083 0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 -0.00000 -0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 0.00000 -0.00000 0.00000 -0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 0.00000 -0.00000 0.00000 -0.00000 2.78739 R37 2.64711 0.00000 -0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 -0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 -0.00000 -0.00000 0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 -0.00000 0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 -0.00000 0.00000 0.00000 2.71821 R45 2.62076 0.00000 -0.00000 0.00000 0.00000 2.62076 R46 2.04899 -0.00000 -0.00000 0.00000 -0.00000 2.04899 R47 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 0.00000 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0.01836 D91 0.00748 -0.00000 0.00000 -0.00000 0.00000 0.00748 D92 -3.12394 0.00000 0.00000 -0.00000 0.00000 -3.12393 D93 3.13492 -0.00000 -0.00000 0.00000 -0.00000 3.13492 D94 -0.00544 0.00000 -0.00000 -0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 -0.00000 0.00000 -0.00000 -0.00599 D96 3.13684 0.00000 -0.00000 0.00000 -0.00000 3.13684 D97 -0.00384 0.00000 -0.00000 0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 -0.00000 0.00000 -3.14051 D99 3.12770 -0.00000 -0.00000 0.00000 -0.00000 3.12770 D100 -0.00897 -0.00000 -0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14007 -0.00000 0.00000 -0.00000 0.00000 -3.14007 D103 3.13534 -0.00000 -0.00000 0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 -0.00000 0.00000 -0.00000 -0.00336 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 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=-2.871822D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582898 5.331204 7.264146 2 9 0 -1.126008 7.964905 3.820233 3 9 0 3.877078 9.621370 3.832038 4 8 0 3.100072 5.639934 4.899424 5 1 0 3.275087 5.388971 3.970583 6 7 0 5.296562 7.400555 0.961291 7 7 0 4.416029 5.999744 2.488759 8 7 0 4.967720 7.072062 3.097031 9 7 0 2.037249 7.549119 8.475042 10 7 0 -0.334689 9.377313 15.478921 11 6 0 4.635399 6.244792 1.209162 12 6 0 5.483608 7.895714 2.170854 13 6 0 4.926131 7.189528 4.545748 14 6 0 3.519083 6.945290 5.055737 15 6 0 2.407024 8.020743 4.910692 16 6 0 1.047491 7.532781 4.565273 17 6 0 0.103305 8.392301 4.139265 18 6 0 0.339741 9.824177 4.264403 19 6 0 1.628845 10.191337 4.201984 20 6 0 2.656113 9.361245 4.347040 21 6 0 3.043499 7.598263 6.287084 22 6 0 2.260652 6.935972 7.350810 23 6 0 0.956799 5.544708 8.846192 24 6 0 1.298777 6.773333 9.341066 25 6 0 0.947367 7.316160 10.666789 26 6 0 0.338572 6.517220 11.643146 27 6 0 0.005136 7.043003 12.881070 28 6 0 0.283825 8.385918 13.160688 29 6 0 0.897047 9.192513 12.196475 30 6 0 1.225104 8.656916 10.960007 31 6 0 -0.058794 8.935569 14.445032 32 1 0 4.306303 5.565839 0.436145 33 1 0 5.967370 8.828063 2.423256 34 1 0 0.817141 6.480069 4.671918 35 1 0 -0.478108 10.459454 4.598609 36 1 0 3.666277 8.391701 6.688355 37 1 0 0.375629 4.764109 9.314529 38 1 0 0.129725 5.471898 11.442269 39 1 0 -0.465057 6.421868 13.635041 40 1 0 1.111172 10.231505 12.420769 41 1 0 1.700103 9.271257 10.204406 42 1 0 5.297142 8.175413 4.815664 43 1 0 5.570581 6.422164 4.984054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112249 0.000000 3 F 5.953835 5.270188 0.000000 4 O 2.826489 4.942660 4.194626 0.000000 5 H 3.703295 5.101732 4.277241 0.977936 0.000000 6 N 7.602598 7.052762 3.897197 4.840790 4.145922 7 N 5.592665 6.029001 3.900135 2.769930 1.967383 8 N 5.643798 6.201105 2.868573 2.964409 2.541829 9 N 2.567461 5.643255 5.407096 4.190421 5.146711 10 N 9.355783 11.770560 12.387430 11.734195 12.703511 11 C 6.842165 6.555173 4.342328 4.042414 3.195047 12 C 6.908971 6.812655 2.884157 4.267890 3.794779 13 C 4.692575 6.144589 2.742946 2.420914 2.509735 14 C 3.351292 4.913549 2.964289 1.379840 1.912909 15 C 3.667635 3.697909 2.426224 2.479655 2.926356 16 C 3.523849 2.337929 3.592548 2.812048 3.148295 17 C 4.617834 1.340022 3.980749 4.139320 4.371343 18 C 5.543528 2.408859 3.569428 5.052778 5.326691 19 C 5.744549 3.562576 2.348675 4.833860 5.081966 20 C 5.089452 4.065924 1.350424 3.788189 4.037797 21 C 2.868373 4.858453 3.288627 2.400802 3.209483 22 C 1.744174 4.999314 4.712319 2.897176 3.853339 23 C 1.714776 5.954469 7.091469 4.492178 5.400951 24 C 2.544417 6.146464 6.716274 4.925184 5.887643 25 C 3.990230 7.182972 7.785308 6.380154 7.346530 26 C 4.704320 8.089422 9.119768 7.339843 8.292423 27 C 6.080249 9.177590 10.174718 8.674901 9.634582 28 C 6.766689 9.455632 10.072810 9.149872 10.118664 29 C 6.301426 8.704091 8.889786 8.409583 9.369488 30 C 4.984753 7.548707 7.666229 7.024837 7.983353 31 C 8.200715 10.722289 11.340064 10.581034 11.550203 32 H 7.354834 6.835026 5.306945 4.623997 3.686047 33 H 7.408498 7.280976 2.642599 4.951462 4.633569 34 H 2.936991 2.589582 4.465018 2.443227 2.779184 35 H 6.136105 2.692289 4.500851 6.010127 6.339612 36 H 3.746818 5.601275 3.116901 3.330628 4.068870 37 H 2.446051 6.533551 8.118549 5.261446 6.111879 38 H 4.425859 8.117104 9.443325 7.187491 8.107174 39 H 6.780264 9.957323 11.188825 9.467448 10.414284 40 H 7.129252 9.171241 9.043715 9.033763 9.976888 41 H 4.917610 7.102895 6.743061 6.579457 7.510876 42 H 5.280170 6.503235 2.252753 3.356008 3.545015 43 H 4.721295 6.969852 3.798686 2.592771 2.713652 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191560 6.625312 6.143147 0.000000 10 N 15.696501 14.238034 13.665318 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825897 15.431801 12 C 1.320307 2.198975 1.342515 7.193074 14.599739 13 C 3.609721 2.430432 1.454067 4.890225 12.328702 14 C 4.486779 2.878879 2.439498 3.775194 11.375810 15 C 4.932730 3.739826 3.278189 3.614382 11.002034 16 C 5.573220 4.243721 4.211436 4.033136 11.154390 17 C 6.168712 5.200778 5.147020 4.821832 11.390780 18 C 6.430752 5.864753 5.509544 5.078081 11.243663 19 C 5.634066 5.317235 4.700945 5.040550 11.475514 20 C 4.720124 4.224950 3.485169 4.550516 11.526662 21 C 5.786143 4.343544 3.762440 2.408758 9.953243 22 C 7.089326 5.400159 5.043944 1.299907 8.874803 23 C 9.189634 7.251916 7.174479 2.307116 7.768519 24 C 9.305714 7.567682 7.248335 1.377382 6.864561 25 C 10.635756 8.980242 8.574617 2.458834 5.389678 26 C 11.809486 10.034752 9.735139 3.739946 4.831830 27 C 13.046385 11.337747 10.970666 4.878393 3.509033 28 C 13.225875 11.690125 11.177758 5.072475 2.596079 29 C 12.198205 10.808181 10.191495 4.224910 3.510809 30 C 10.868741 9.434225 8.851289 2.839338 4.834513 31 C 14.589290 13.099450 12.550523 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585213 16.197261 33 H 2.150605 3.226506 2.129980 7.328416 14.507516 34 H 5.889080 4.236614 4.478619 4.134645 11.247757 35 H 7.478888 6.949321 6.586820 5.461118 10.934934 36 H 6.036511 4.890828 4.041388 2.560455 9.708409 37 H 10.047040 8.027625 8.066674 3.349925 7.732136 38 H 11.843430 9.940643 9.778023 4.093645 5.635823 39 H 13.956290 12.175500 11.873815 5.844469 3.485907 40 H 12.524033 11.290470 10.572944 4.860203 3.488904 41 H 10.093028 8.809669 8.125796 2.463762 5.654391 42 H 3.931488 3.305207 2.068721 4.940668 12.118875 43 H 4.149092 2.781714 2.084867 5.093276 12.399490 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617349 1.516418 0.000000 15 C 4.671293 4.121615 2.677686 1.553806 0.000000 16 C 5.078925 5.054118 3.893849 2.587368 1.485177 17 C 5.808371 5.750557 4.987138 3.821165 2.457697 18 C 6.371747 5.878885 5.296745 4.361470 2.818461 19 C 5.794097 4.924893 4.472262 3.852106 2.412325 20 C 4.845217 3.857239 3.147828 2.661542 1.475363 21 C 5.491021 4.794367 2.596848 1.472674 1.574180 22 C 6.620951 6.175799 3.877814 2.617460 2.674384 23 C 8.505671 8.401153 6.079050 4.784818 4.870530 24 C 8.805694 8.377618 6.027104 4.829428 4.734180 25 C 10.207650 9.648538 7.301626 6.183460 5.979941 26 C 11.287380 10.867196 8.477661 7.327540 7.201736 27 C 12.582126 12.060245 9.680664 8.578649 8.381645 28 C 12.898046 12.167765 9.858983 8.844916 8.526650 29 C 11.974363 11.100960 8.875758 7.931912 7.532311 30 C 10.607894 9.796096 7.549406 6.561433 6.196439 31 C 14.299090 13.507589 11.220247 10.243109 9.890440 32 H 1.080202 3.134259 4.461995 4.885001 5.445676 33 H 3.149835 1.080281 2.876447 4.058189 4.417598 34 H 5.159954 5.480446 4.171697 2.768437 2.226750 35 H 7.443096 6.928839 6.316725 5.341896 3.790606 36 H 5.964057 4.894539 2.761017 2.186141 2.209845 37 H 9.275507 9.323653 7.023603 5.725047 5.841747 38 H 11.207807 10.977162 8.574250 7.378782 7.371852 39 H 13.433111 12.999478 10.595728 9.473743 9.323064 40 H 12.410245 11.385731 9.264096 8.416706 7.935235 41 H 9.934277 8.985822 6.838220 5.935285 5.485156 42 H 4.143919 2.666088 1.087416 2.175393 2.895814 43 H 3.893050 3.176950 1.093744 2.118358 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745519 2.359605 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328674 0.000000 21 C 2.636848 3.726709 4.044284 3.615649 2.649895 22 C 3.096313 4.133892 4.643009 4.572930 3.880846 23 C 4.720903 5.567081 6.299794 6.603899 6.139706 24 C 4.842324 5.577539 5.999992 6.180766 5.786186 25 C 6.106181 6.669264 6.902891 7.108077 6.858674 26 C 7.185416 7.738184 8.085902 8.398501 8.166555 27 C 8.395169 8.845869 9.060566 9.374166 9.232096 28 C 8.671342 9.023231 9.011970 9.237261 9.179292 29 C 7.811055 8.135662 7.976676 8.089813 8.045894 30 C 6.495217 6.917439 6.854012 6.941781 6.802587 31 C 10.039986 10.321349 10.227104 10.456822 10.465246 32 H 5.615908 6.274327 6.965818 6.538009 5.694149 33 H 5.520074 6.125508 6.004355 4.883154 3.866478 34 H 1.082884 2.109481 3.402505 3.827952 3.433445 35 H 3.300603 2.195942 1.088186 2.160659 3.330570 36 H 3.478974 4.380940 4.358139 3.684001 2.728040 37 H 5.538264 6.326238 7.149080 7.560653 7.142144 38 H 7.237583 7.865324 8.396916 8.771670 8.476552 39 H 9.261890 9.714700 10.001613 10.371880 10.229790 40 H 8.306382 8.542937 8.202885 8.235170 8.266153 41 H 5.937004 6.333108 6.118819 6.072948 5.935553 42 H 4.305254 5.242185 5.253393 4.230480 2.932719 43 H 4.676238 5.872497 6.281185 5.509591 4.187852 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096940 4.721641 3.025051 2.507421 1.400788 27 C 7.281526 5.973490 4.408037 3.778605 2.421870 28 C 7.448667 6.305939 5.209630 4.268498 2.793600 29 C 6.486123 5.516509 4.953226 3.763932 2.421399 30 C 5.124794 4.130413 3.771741 2.484810 1.400264 31 C 8.829764 7.726979 6.623924 5.706903 4.232017 32 H 6.321306 7.339928 9.052542 9.476332 10.909269 33 H 4.999060 6.449849 8.782958 8.594986 9.769448 34 H 2.969139 3.077017 4.280066 4.703075 6.054295 35 H 4.841392 5.243123 6.652492 6.263841 6.981052 36 H 1.085548 2.129266 4.483625 3.906539 4.937327 37 H 4.931063 3.482312 1.080016 2.211309 2.944224 38 H 6.291855 4.839877 2.725614 2.734131 2.161298 39 H 8.227171 6.869160 5.071899 4.655412 3.406644 40 H 6.949097 6.155187 5.896396 4.634514 3.406246 41 H 4.466434 3.729716 4.035394 2.673208 2.145416 42 H 2.752651 4.145292 6.481076 6.199356 7.341289 43 H 3.076888 4.101361 6.080545 6.111889 7.380163 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399742 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414728 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926646 13.249838 13.639911 12.770323 11.392990 33 H 11.046707 12.169657 12.156917 11.016207 9.767011 34 H 6.987734 8.268399 8.716415 7.998918 6.666720 35 H 8.113795 8.972448 8.842470 7.824561 6.827698 36 H 6.255977 7.319334 7.302883 6.216857 4.927136 37 H 2.915000 4.248628 5.283831 5.309261 4.310818 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395477 2.149288 1.083499 42 H 8.599507 9.712798 9.737406 8.652843 7.386899 43 H 8.469147 9.681037 9.932948 9.029716 7.719410 31 32 33 34 35 31 C 0.000000 32 H 15.055168 0.000000 33 H 13.448023 4.165316 0.000000 34 H 10.114865 5.563438 6.090519 0.000000 35 H 9.972467 8.010254 6.995555 4.185517 0.000000 36 H 8.621948 6.890955 4.865852 3.979690 5.081198 37 H 6.626603 9.742622 9.760786 4.969234 7.443502 38 H 4.587934 11.772315 11.255423 6.879433 8.490045 39 H 2.672046 14.060922 13.148005 9.054556 9.897443 40 H 2.673184 13.251736 11.202794 8.614198 7.985234 41 H 4.603185 10.767606 8.885511 6.259295 6.130365 42 H 11.044845 5.193441 2.568808 4.792209 6.214296 43 H 11.292350 4.797413 3.536026 4.764030 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605463 2.255818 0.000000 39 H 8.318931 4.703376 2.462612 0.000000 40 H 6.540184 6.331048 4.957273 4.297940 0.000000 41 H 4.123357 4.781265 4.293427 4.957438 2.486198 42 H 2.492684 7.489865 8.827406 10.679853 8.921181 43 H 3.226468 6.963454 8.497910 10.548389 9.471121 41 42 43 41 H 0.000000 42 H 6.571005 0.000000 43 H 7.095774 1.782416 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): 0.3255870 0.0636694 0.0617263 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 2864.6318359694 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000022 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2102 373. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3133 1137. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001595 -0.000000464 -0.000000013 2 9 -0.000000722 -0.000002250 0.000000370 3 9 -0.000001790 0.000001341 -0.000000103 4 8 0.000001125 0.000000778 -0.000000159 5 1 0.000001230 0.000000886 -0.000000243 6 7 -0.000000553 0.000002392 -0.000000326 7 7 0.000000544 0.000001660 -0.000000390 8 7 -0.000000059 0.000002166 -0.000000281 9 7 0.000000189 -0.000000188 -0.000000003 10 7 -0.000000266 -0.000002096 0.000000370 11 6 0.000000298 0.000002032 -0.000000324 12 6 -0.000000767 0.000002586 -0.000000509 13 6 -0.000000051 0.000002045 -0.000000251 14 6 0.000000269 0.000001151 -0.000000150 15 6 -0.000000558 0.000000158 -0.000000076 16 6 -0.000000169 -0.000000723 0.000000159 17 6 -0.000000856 -0.000001268 0.000000296 18 6 -0.000001889 -0.000001275 0.000000306 19 6 -0.000002190 -0.000000092 0.000000108 20 6 -0.000001545 0.000000315 0.000000077 21 6 -0.000000063 0.000000624 -0.000000128 22 6 0.000000585 0.000000151 -0.000000003 23 6 0.000001679 -0.000000946 0.000000067 24 6 0.000000891 -0.000000688 0.000000022 25 6 0.000000608 -0.000001009 0.000000201 26 6 0.000001322 -0.000001468 0.000000152 27 6 0.000001106 -0.000001666 0.000000249 28 6 0.000000152 -0.000001521 0.000000324 29 6 -0.000000563 -0.000001147 0.000000304 30 6 -0.000000280 -0.000000830 0.000000155 31 6 -0.000000018 -0.000001956 0.000000122 32 1 0.000000683 0.000001782 -0.000000320 33 1 -0.000001409 0.000002885 -0.000000383 34 1 0.000000524 -0.000000852 0.000000110 35 1 -0.000002298 -0.000001778 0.000000422 36 1 -0.000000625 0.000001061 -0.000000172 37 1 0.000002290 -0.000001361 0.000000101 38 1 0.000002022 -0.000001609 0.000000159 39 1 0.000001613 -0.000002124 0.000000247 40 1 -0.000001222 -0.000000987 0.000000214 41 1 -0.000000803 -0.000000462 0.000000122 42 1 -0.000000649 0.000002289 -0.000000359 43 1 0.000000620 0.000002460 -0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002885 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 0.000000207 RMS 0.000000027 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 87 DE= -6.14D-11 DEPred=-2.87D-11 R= 2.14D+00 Trust test= 2.14D+00 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00199 0.00231 0.00410 0.01048 0.01142 Eigenvalues --- 0.01332 0.01536 0.01582 0.01749 0.01796 Eigenvalues --- 0.01805 0.01896 0.01909 0.02046 0.02085 Eigenvalues --- 0.02100 0.02146 0.02152 0.02183 0.02190 Eigenvalues --- 0.02205 0.02219 0.02243 0.02364 0.02404 Eigenvalues --- 0.02511 0.02520 0.02562 0.02586 0.02648 Eigenvalues --- 0.03149 0.03393 0.04673 0.05342 0.05719 Eigenvalues --- 0.05888 0.06131 0.06544 0.07113 0.07636 Eigenvalues --- 0.08284 0.09088 0.09192 0.10960 0.12689 Eigenvalues --- 0.13040 0.14100 0.15765 0.15891 0.15967 Eigenvalues --- 0.15995 0.16005 0.16008 0.16048 0.16124 Eigenvalues --- 0.16623 0.17289 0.17880 0.20502 0.21043 Eigenvalues --- 0.21988 0.22241 0.22757 0.22923 0.23518 Eigenvalues --- 0.23833 0.24029 0.24350 0.24607 0.24962 Eigenvalues --- 0.25015 0.25308 0.25964 0.26235 0.28197 Eigenvalues --- 0.29458 0.29897 0.30881 0.31651 0.33001 Eigenvalues --- 0.33266 0.33585 0.34382 0.34439 0.34866 Eigenvalues --- 0.35023 0.35140 0.35252 0.35299 0.35400 Eigenvalues --- 0.35431 0.35493 0.35583 0.35707 0.35903 Eigenvalues --- 0.35963 0.36325 0.37216 0.40168 0.42133 Eigenvalues --- 0.42493 0.43573 0.45788 0.46084 0.46219 Eigenvalues --- 0.46746 0.47769 0.48444 0.48975 0.49398 Eigenvalues --- 0.50400 0.51044 0.52039 0.52390 0.53806 Eigenvalues --- 0.54779 0.55824 0.56975 0.58836 0.61623 Eigenvalues --- 0.65018 0.67327 1.29951 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-5.78191264D-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= 1.98582107D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 -0.00000 0.00000 -0.00000 -0.00000 2.60288 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09573 A7 2.27677 0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 -0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 -0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 -0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 -0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 0.00000 0.00000 2.11906 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0.00000 0.00000 -0.00599 D96 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 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 NO Predicted change in Energy=-7.387341D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582900 5.331203 7.264147 2 9 0 -1.126008 7.964900 3.820230 3 9 0 3.877077 9.621371 3.832040 4 8 0 3.100073 5.639935 4.899425 5 1 0 3.275088 5.388971 3.970584 6 7 0 5.296561 7.400557 0.961291 7 7 0 4.416029 5.999745 2.488759 8 7 0 4.967719 7.072063 3.097031 9 7 0 2.037249 7.549120 8.475043 10 7 0 -0.334688 9.377313 15.478921 11 6 0 4.635398 6.244794 1.209162 12 6 0 5.483607 7.895716 2.170854 13 6 0 4.926131 7.189530 4.545749 14 6 0 3.519084 6.945290 5.055737 15 6 0 2.407023 8.020742 4.910692 16 6 0 1.047491 7.532779 4.565273 17 6 0 0.103304 8.392297 4.139263 18 6 0 0.339739 9.824174 4.264399 19 6 0 1.628843 10.191336 4.201981 20 6 0 2.656112 9.361244 4.347040 21 6 0 3.043498 7.598264 6.287084 22 6 0 2.260653 6.935973 7.350810 23 6 0 0.956801 5.544708 8.846193 24 6 0 1.298777 6.773333 9.341066 25 6 0 0.947368 7.316160 10.666790 26 6 0 0.338566 6.517222 11.643144 27 6 0 0.005130 7.043005 12.881068 28 6 0 0.283826 8.385919 13.160688 29 6 0 0.897054 9.192511 12.196478 30 6 0 1.225111 8.656914 10.960010 31 6 0 -0.058793 8.935569 14.445033 32 1 0 4.306303 5.565841 0.436145 33 1 0 5.967370 8.828064 2.423256 34 1 0 0.817142 6.480067 4.671919 35 1 0 -0.478111 10.459451 4.598603 36 1 0 3.666276 8.391702 6.688355 37 1 0 0.375632 4.764108 9.314530 38 1 0 0.129713 5.471902 11.442265 39 1 0 -0.465068 6.421872 13.635037 40 1 0 1.111184 10.231502 12.420774 41 1 0 1.700114 9.271253 10.204411 42 1 0 5.297142 8.175415 4.815665 43 1 0 5.570582 6.422165 4.984054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112250 0.000000 3 F 5.953834 5.270189 0.000000 4 O 2.826489 4.942659 4.194626 0.000000 5 H 3.703295 5.101731 4.277241 0.977936 0.000000 6 N 7.602598 7.052759 3.897198 4.840790 4.145922 7 N 5.592665 6.028998 3.900135 2.769930 1.967383 8 N 5.643798 6.201104 2.868573 2.964409 2.541829 9 N 2.567461 5.643257 5.407094 4.190421 5.146711 10 N 9.355783 11.770564 12.387428 11.734195 12.703511 11 C 6.842165 6.555169 4.342328 4.042414 3.195047 12 C 6.908971 6.812653 2.884158 4.267890 3.794780 13 C 4.692575 6.144588 2.742945 2.420913 2.509735 14 C 3.351292 4.913548 2.964288 1.379839 1.912909 15 C 3.667635 3.697909 2.426223 2.479655 2.926356 16 C 3.523850 2.337929 3.592549 2.812047 3.148294 17 C 4.617835 1.340022 3.980749 4.139320 4.371342 18 C 5.543530 2.408859 3.569429 5.052777 5.326690 19 C 5.744550 3.562576 2.348675 4.833860 5.081965 20 C 5.089452 4.065924 1.350424 3.788189 4.037797 21 C 2.868373 4.858454 3.288625 2.400802 3.209483 22 C 1.744174 4.999316 4.712318 2.897176 3.853339 23 C 1.714776 5.954471 7.091469 4.492178 5.400951 24 C 2.544417 6.146466 6.716273 4.925184 5.887643 25 C 3.990230 7.182975 7.785306 6.380154 7.346531 26 C 4.704320 8.089420 9.119766 7.339843 8.292423 27 C 6.080249 9.177590 10.174717 8.674901 9.634583 28 C 6.766689 9.455636 10.072809 9.149872 10.118664 29 C 6.301427 8.704099 8.889785 8.409583 9.369488 30 C 4.984753 7.548715 7.666228 7.024837 7.983353 31 C 8.200715 10.722293 11.340062 10.581033 11.550203 32 H 7.354834 6.835021 5.306945 4.623997 3.686047 33 H 7.408498 7.280975 2.642600 4.951462 4.633569 34 H 2.936991 2.589582 4.465019 2.443227 2.779184 35 H 6.136107 2.692289 4.500851 6.010127 6.339611 36 H 3.746818 5.601275 3.116899 3.330628 4.068870 37 H 2.446051 6.533554 8.118548 5.261445 6.111879 38 H 4.425859 8.117099 9.443324 7.187492 8.107175 39 H 6.780264 9.957320 11.188824 9.467448 10.414284 40 H 7.129253 9.171252 9.043715 9.033762 9.976888 41 H 4.917610 7.102907 6.743060 6.579456 7.510876 42 H 5.280170 6.503235 2.252752 3.356008 3.545015 43 H 4.721295 6.969851 3.798686 2.592771 2.713651 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191560 6.625311 6.143147 0.000000 10 N 15.696500 14.238033 13.665318 7.617263 0.000000 11 C 1.354387 1.321188 2.087788 7.825897 15.431800 12 C 1.320307 2.198975 1.342515 7.193074 14.599738 13 C 3.609721 2.430432 1.454067 4.890225 12.328701 14 C 4.486779 2.878879 2.439498 3.775194 11.375810 15 C 4.932730 3.739825 3.278189 3.614382 11.002033 16 C 5.573219 4.243719 4.211435 4.033136 11.154391 17 C 6.168709 5.200775 5.147018 4.821833 11.390783 18 C 6.430748 5.864750 5.509543 5.078084 11.243667 19 C 5.634064 5.317233 4.700944 5.040551 11.475516 20 C 4.720123 4.224949 3.485169 4.550516 11.526662 21 C 5.786143 4.343544 3.762439 2.408759 9.953243 22 C 7.089325 5.400159 5.043944 1.299906 8.874803 23 C 9.189634 7.251916 7.174479 2.307116 7.768519 24 C 9.305714 7.567682 7.248334 1.377382 6.864560 25 C 10.635756 8.980242 8.574617 2.458834 5.389678 26 C 11.809486 10.034752 9.735140 3.739946 4.831830 27 C 13.046385 11.337747 10.970666 4.878393 3.509033 28 C 13.225874 11.690124 11.177758 5.072475 2.596079 29 C 12.198204 10.808180 10.191494 4.224910 3.510808 30 C 10.868740 9.434225 8.851288 2.839338 4.834512 31 C 14.589289 13.099449 12.550523 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585213 16.197260 33 H 2.150605 3.226506 2.129980 7.328416 14.507515 34 H 5.889080 4.236613 4.478619 4.134644 11.247757 35 H 7.478884 6.949318 6.586819 5.461122 10.934940 36 H 6.036511 4.890828 4.041387 2.560455 9.708409 37 H 10.047040 8.027625 8.066674 3.349925 7.732136 38 H 11.843431 9.940644 9.778024 4.093646 5.635822 39 H 13.956290 12.175501 11.873816 5.844469 3.485906 40 H 12.524032 11.290469 10.572942 4.860202 3.488904 41 H 10.093027 8.809668 8.125794 2.463761 5.654390 42 H 3.931488 3.305207 2.068721 4.940668 12.118874 43 H 4.149092 2.781714 2.084866 5.093277 12.399490 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539607 0.000000 14 C 4.066078 3.617349 1.516418 0.000000 15 C 4.671292 4.121615 2.677686 1.553806 0.000000 16 C 5.078924 5.054117 3.893848 2.587367 1.485177 17 C 5.808368 5.750555 4.987138 3.821165 2.457697 18 C 6.371744 5.878883 5.296745 4.361470 2.818461 19 C 5.794095 4.924892 4.472262 3.852106 2.412325 20 C 4.845215 3.857238 3.147828 2.661542 1.475363 21 C 5.491021 4.794367 2.596848 1.472674 1.574180 22 C 6.620950 6.175799 3.877813 2.617460 2.674384 23 C 8.505671 8.401153 6.079050 4.784817 4.870530 24 C 8.805694 8.377618 6.027104 4.829428 4.734180 25 C 10.207649 9.648538 7.301626 6.183460 5.979941 26 C 11.287380 10.867197 8.477663 7.327541 7.201735 27 C 12.582126 12.060245 9.680665 8.578649 8.381644 28 C 12.898045 12.167764 9.858982 8.844916 8.526650 29 C 11.974363 11.100959 8.875757 7.931911 7.532312 30 C 10.607894 9.796095 7.549405 6.561433 6.196441 31 C 14.299089 13.507589 11.220247 10.243108 9.890440 32 H 1.080202 3.134259 4.461995 4.885000 5.445675 33 H 3.149835 1.080281 2.876447 4.058190 4.417598 34 H 5.159954 5.480446 4.171697 2.768436 2.226750 35 H 7.443092 6.928837 6.316725 5.341897 3.790607 36 H 5.964056 4.894539 2.761017 2.186141 2.209845 37 H 9.275507 9.323653 7.023603 5.725047 5.841747 38 H 11.207808 10.977164 8.574253 7.378783 7.371851 39 H 13.433111 12.999479 10.595730 9.473743 9.323063 40 H 12.410244 11.385730 9.264094 8.416705 7.935237 41 H 9.934276 8.985820 6.838217 5.935284 5.485158 42 H 4.143919 2.666088 1.087416 2.175393 2.895814 43 H 3.893050 3.176950 1.093744 2.118358 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745519 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328674 0.000000 21 C 2.636848 3.726710 4.044286 3.615650 2.649894 22 C 3.096313 4.133893 4.643011 4.572931 3.880846 23 C 4.720903 5.567083 6.299796 6.603900 6.139706 24 C 4.842324 5.577541 5.999995 6.180767 5.786186 25 C 6.106181 6.669267 6.902895 7.108079 6.858674 26 C 7.185414 7.738183 8.085902 8.398501 8.166555 27 C 8.395168 8.845869 9.060566 9.374166 9.232095 28 C 8.671343 9.023233 9.011974 9.237264 9.179292 29 C 7.811058 8.135668 7.976683 8.089818 8.045896 30 C 6.495220 6.917446 6.854020 6.941787 6.802589 31 C 10.039986 10.321352 10.227109 10.456824 10.465246 32 H 5.615906 6.274324 6.965813 6.538006 5.694147 33 H 5.520074 6.125507 6.004354 4.883154 3.866478 34 H 1.082884 2.109481 3.402505 3.827952 3.433445 35 H 3.300603 2.195942 1.088186 2.160659 3.330570 36 H 3.478974 4.380940 4.358141 3.684002 2.728040 37 H 5.538265 6.326240 7.149083 7.560655 7.142144 38 H 7.237579 7.865319 8.396913 8.771668 8.476550 39 H 9.261888 9.714698 10.001612 10.371879 10.229789 40 H 8.306386 8.542945 8.202896 8.235177 8.266156 41 H 5.937010 6.333118 6.118831 6.072956 5.935556 42 H 4.305254 5.242185 5.253394 4.230481 2.932719 43 H 4.676237 5.872497 6.281185 5.509591 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096941 4.721641 3.025050 2.507421 1.400788 27 C 7.281526 5.973491 4.408037 3.778606 2.421870 28 C 7.448667 6.305939 5.209630 4.268498 2.793600 29 C 6.486123 5.516508 4.953226 3.763932 2.421399 30 C 5.124794 4.130412 3.771742 2.484810 1.400264 31 C 8.829763 7.726979 6.623924 5.706902 4.232017 32 H 6.321305 7.339928 9.052542 9.476332 10.909269 33 H 4.999060 6.449849 8.782958 8.594986 9.769448 34 H 2.969139 3.077017 4.280066 4.703075 6.054294 35 H 4.841394 5.243126 6.652495 6.263845 6.981057 36 H 1.085548 2.129266 4.483625 3.906539 4.937327 37 H 4.931063 3.482312 1.080016 2.211309 2.944224 38 H 6.291856 4.839877 2.725613 2.734131 2.161298 39 H 8.227172 6.869160 5.071898 4.655412 3.406644 40 H 6.949096 6.155186 5.896397 4.634514 3.406246 41 H 4.466434 3.729715 4.035395 2.673208 2.145416 42 H 2.752651 4.145292 6.481075 6.199356 7.341289 43 H 3.076889 4.101361 6.080545 6.111889 7.380164 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414728 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926646 13.249838 13.639911 12.770323 11.392989 33 H 11.046708 12.169658 12.156917 11.016206 9.767010 34 H 6.987731 8.268397 8.716415 7.998920 6.666722 35 H 8.113796 8.972450 8.842476 7.824572 6.827708 36 H 6.255978 7.319335 7.302883 6.216857 4.927135 37 H 2.915000 4.248627 5.283831 5.309262 4.310818 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149288 1.083499 42 H 8.599508 9.712799 9.737406 8.652841 7.386898 43 H 8.469150 9.681039 9.932948 9.029714 7.719408 31 32 33 34 35 31 C 0.000000 32 H 15.055167 0.000000 33 H 13.448022 4.165316 0.000000 34 H 10.114865 5.563438 6.090520 0.000000 35 H 9.972473 8.010249 6.995554 4.185517 0.000000 36 H 8.621947 6.890955 4.865852 3.979690 5.081200 37 H 6.626603 9.742622 9.760786 4.969234 7.443506 38 H 4.587934 11.772315 11.255425 6.879429 8.490042 39 H 2.672046 14.060922 13.148006 9.054553 9.897442 40 H 2.673183 13.251736 11.202792 8.614202 7.985247 41 H 4.603185 10.767605 8.885509 6.259299 6.130380 42 H 11.044845 5.193441 2.568809 4.792210 6.214297 43 H 11.292350 4.797413 3.536026 4.764029 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605465 2.255816 0.000000 39 H 8.318932 4.703375 2.462611 0.000000 40 H 6.540182 6.331049 4.957273 4.297940 0.000000 41 H 4.123355 4.781266 4.293427 4.957438 2.486198 42 H 2.492684 7.489864 8.827408 10.679855 8.921178 43 H 3.226468 6.963453 8.497914 10.548392 9.471118 41 42 43 41 H 0.000000 42 H 6.571001 0.000000 43 H 7.095770 1.782416 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): 0.3255870 0.0636694 0.0617263 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 2864.6318392894 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2294. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2521 822. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 557. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2595 587. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001588 -0.000000464 -0.000000045 2 9 -0.000000719 -0.000002226 0.000000388 3 9 -0.000001851 0.000001328 -0.000000113 4 8 0.000001121 0.000000744 -0.000000154 5 1 0.000001224 0.000000900 -0.000000244 6 7 -0.000000568 0.000002386 -0.000000271 7 7 0.000000548 0.000001630 -0.000000396 8 7 -0.000000065 0.000002196 -0.000000275 9 7 0.000000201 -0.000000263 0.000000024 10 7 -0.000000278 -0.000002091 0.000000376 11 6 0.000000325 0.000002058 -0.000000335 12 6 -0.000000771 0.000002579 -0.000000568 13 6 -0.000000031 0.000002021 -0.000000254 14 6 0.000000279 0.000001176 -0.000000209 15 6 -0.000000596 0.000000161 -0.000000116 16 6 -0.000000191 -0.000000671 0.000000123 17 6 -0.000000821 -0.000001366 0.000000307 18 6 -0.000001953 -0.000001311 0.000000339 19 6 -0.000002060 -0.000000049 0.000000115 20 6 -0.000001505 0.000000305 0.000000062 21 6 -0.000000098 0.000000609 -0.000000083 22 6 0.000000575 0.000000173 0.000000017 23 6 0.000001677 -0.000000895 0.000000081 24 6 0.000000904 -0.000000657 0.000000024 25 6 0.000000629 -0.000001007 0.000000168 26 6 0.000001410 -0.000001490 0.000000187 27 6 0.000001213 -0.000001616 0.000000321 28 6 0.000000139 -0.000001549 0.000000330 29 6 -0.000000685 -0.000001156 0.000000286 30 6 -0.000000371 -0.000000814 0.000000123 31 6 -0.000000006 -0.000001965 0.000000096 32 1 0.000000683 0.000001775 -0.000000316 33 1 -0.000001417 0.000002880 -0.000000374 34 1 0.000000522 -0.000000852 0.000000102 35 1 -0.000002318 -0.000001752 0.000000444 36 1 -0.000000601 0.000001085 -0.000000158 37 1 0.000002273 -0.000001374 0.000000104 38 1 0.000002097 -0.000001652 0.000000184 39 1 0.000001693 -0.000002154 0.000000262 40 1 -0.000001292 -0.000000959 0.000000172 41 1 -0.000000875 -0.000000438 0.000000087 42 1 -0.000000645 0.000002305 -0.000000356 43 1 0.000000619 0.000002461 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002880 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 0.000000525 RMS 0.000000101 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 88 Trust test= 0.00D+00 RLast= 1.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 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 0 1 0 Eigenvalues --- 0.00076 0.00252 0.00453 0.01083 0.01170 Eigenvalues --- 0.01354 0.01540 0.01595 0.01767 0.01795 Eigenvalues --- 0.01804 0.01901 0.01909 0.02045 0.02087 Eigenvalues --- 0.02100 0.02145 0.02152 0.02183 0.02191 Eigenvalues --- 0.02205 0.02218 0.02255 0.02364 0.02411 Eigenvalues --- 0.02511 0.02522 0.02561 0.02587 0.02649 Eigenvalues --- 0.03156 0.03466 0.04641 0.05345 0.05724 Eigenvalues --- 0.05890 0.06301 0.06568 0.07158 0.07674 Eigenvalues --- 0.08320 0.09105 0.09223 0.11209 0.12760 Eigenvalues --- 0.13126 0.14466 0.15779 0.15887 0.15973 Eigenvalues --- 0.15996 0.16005 0.16009 0.16056 0.16131 Eigenvalues --- 0.16662 0.17490 0.17912 0.20531 0.21138 Eigenvalues --- 0.21994 0.22265 0.22810 0.22935 0.23528 Eigenvalues --- 0.23845 0.24033 0.24357 0.24614 0.24977 Eigenvalues --- 0.25024 0.25338 0.26001 0.26305 0.28366 Eigenvalues --- 0.29481 0.29886 0.31088 0.31765 0.33034 Eigenvalues --- 0.33285 0.33662 0.34390 0.34452 0.34872 Eigenvalues --- 0.35027 0.35142 0.35257 0.35302 0.35401 Eigenvalues --- 0.35431 0.35499 0.35587 0.35710 0.35905 Eigenvalues --- 0.35965 0.36336 0.37281 0.40303 0.42151 Eigenvalues --- 0.42493 0.43631 0.45791 0.46126 0.46358 Eigenvalues --- 0.46900 0.47803 0.48494 0.49049 0.49516 Eigenvalues --- 0.50743 0.51135 0.52062 0.52391 0.53981 Eigenvalues --- 0.54862 0.55895 0.57015 0.58864 0.61632 Eigenvalues --- 0.65036 0.67479 1.29967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-3.22597966D-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: 0.03517 0.96483 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 -0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 0.00000 3.24046 R3 2.53227 0.00000 -0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 -0.00000 0.00000 -0.00000 2.55193 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60752 0.00000 0.00000 -0.00000 0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 0.00000 2.49502 R9 2.55234 0.00000 -0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 0.00000 -0.00000 0.00000 -0.00000 2.53699 R12 2.74779 0.00000 -0.00000 0.00000 -0.00000 2.74779 R13 2.45647 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D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000001 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=-1.264245D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582898 5.331204 7.264146 2 9 0 -1.126007 7.964903 3.820230 3 9 0 3.877079 9.621371 3.832042 4 8 0 3.100071 5.639934 4.899424 5 1 0 3.275087 5.388971 3.970583 6 7 0 5.296561 7.400556 0.961291 7 7 0 4.416028 5.999744 2.488758 8 7 0 4.967719 7.072062 3.097031 9 7 0 2.037249 7.549119 8.475043 10 7 0 -0.334689 9.377313 15.478921 11 6 0 4.635397 6.244793 1.209162 12 6 0 5.483607 7.895715 2.170854 13 6 0 4.926131 7.189528 4.545749 14 6 0 3.519083 6.945290 5.055737 15 6 0 2.407024 8.020743 4.910692 16 6 0 1.047491 7.532781 4.565273 17 6 0 0.103305 8.392300 4.139263 18 6 0 0.339741 9.824176 4.264399 19 6 0 1.628845 10.191337 4.201982 20 6 0 2.656114 9.361245 4.347040 21 6 0 3.043499 7.598263 6.287084 22 6 0 2.260652 6.935973 7.350810 23 6 0 0.956800 5.544708 8.846193 24 6 0 1.298777 6.773333 9.341066 25 6 0 0.947368 7.316160 10.666790 26 6 0 0.338572 6.517220 11.643146 27 6 0 0.005136 7.043003 12.881071 28 6 0 0.283825 8.385918 13.160688 29 6 0 0.897048 9.192513 12.196476 30 6 0 1.225105 8.656916 10.960007 31 6 0 -0.058793 8.935569 14.445032 32 1 0 4.306302 5.565841 0.436145 33 1 0 5.967370 8.828063 2.423256 34 1 0 0.817141 6.480069 4.671919 35 1 0 -0.478108 10.459453 4.598603 36 1 0 3.666277 8.391701 6.688355 37 1 0 0.375630 4.764109 9.314530 38 1 0 0.129724 5.471899 11.442270 39 1 0 -0.465057 6.421868 13.635041 40 1 0 1.111173 10.231505 12.420770 41 1 0 1.700104 9.271256 10.204407 42 1 0 5.297143 8.175412 4.815665 43 1 0 5.570581 6.422162 4.984054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112250 0.000000 3 F 5.953834 5.270189 0.000000 4 O 2.826489 4.942659 4.194626 0.000000 5 H 3.703295 5.101731 4.277241 0.977936 0.000000 6 N 7.602598 7.052758 3.897198 4.840790 4.145922 7 N 5.592665 6.028998 3.900135 2.769931 1.967383 8 N 5.643797 6.201103 2.868573 2.964409 2.541829 9 N 2.567461 5.643257 5.407094 4.190421 5.146711 10 N 9.355783 11.770564 12.387427 11.734195 12.703511 11 C 6.842165 6.555168 4.342329 4.042415 3.195047 12 C 6.908970 6.812652 2.884158 4.267890 3.794780 13 C 4.692575 6.144588 2.742945 2.420913 2.509735 14 C 3.351291 4.913548 2.964288 1.379840 1.912909 15 C 3.667635 3.697909 2.426223 2.479655 2.926355 16 C 3.523850 2.337929 3.592549 2.812047 3.148294 17 C 4.617835 1.340022 3.980750 4.139320 4.371342 18 C 5.543530 2.408859 3.569429 5.052777 5.326689 19 C 5.744550 3.562577 2.348675 4.833860 5.081965 20 C 5.089453 4.065924 1.350424 3.788189 4.037797 21 C 2.868373 4.858454 3.288625 2.400802 3.209482 22 C 1.744174 4.999316 4.712317 2.897176 3.853339 23 C 1.714776 5.954472 7.091468 4.492178 5.400951 24 C 2.544417 6.146467 6.716272 4.925184 5.887643 25 C 3.990230 7.182975 7.785306 6.380154 7.346530 26 C 4.704319 8.089425 9.119766 7.339842 8.292423 27 C 6.080249 9.177594 10.174716 8.674900 9.634582 28 C 6.766689 9.455636 10.072808 9.149871 10.118664 29 C 6.301426 8.704095 8.889784 8.409583 9.369488 30 C 4.984753 7.548711 7.666227 7.024837 7.983353 31 C 8.200715 10.722293 11.340061 10.581033 11.550203 32 H 7.354834 6.835021 5.306946 4.623997 3.686047 33 H 7.408497 7.280974 2.642599 4.951462 4.633569 34 H 2.936992 2.589582 4.465019 2.443226 2.779183 35 H 6.136107 2.692289 4.500851 6.010127 6.339611 36 H 3.746818 5.601275 3.116898 3.330628 4.068870 37 H 2.446051 6.533555 8.118548 5.261445 6.111879 38 H 4.425859 8.117107 9.443323 7.187490 8.107174 39 H 6.780264 9.957326 11.188823 9.467448 10.414283 40 H 7.129252 9.171246 9.043713 9.033763 9.976888 41 H 4.917610 7.102899 6.743059 6.579457 7.510876 42 H 5.280170 6.503235 2.252752 3.356008 3.545015 43 H 4.721295 6.969851 3.798686 2.592771 2.713651 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191560 6.625311 6.143147 0.000000 10 N 15.696500 14.238034 13.665318 7.617263 0.000000 11 C 1.354387 1.321188 2.087788 7.825897 15.431800 12 C 1.320307 2.198975 1.342515 7.193074 14.599738 13 C 3.609721 2.430432 1.454067 4.890225 12.328702 14 C 4.486779 2.878879 2.439498 3.775194 11.375810 15 C 4.932730 3.739825 3.278189 3.614382 11.002034 16 C 5.573218 4.243719 4.211435 4.033136 11.154391 17 C 6.168708 5.200775 5.147018 4.821834 11.390783 18 C 6.430748 5.864750 5.509542 5.078084 11.243667 19 C 5.634063 5.317233 4.700943 5.040552 11.475516 20 C 4.720123 4.224949 3.485168 4.550516 11.526662 21 C 5.786143 4.343544 3.762439 2.408759 9.953243 22 C 7.089325 5.400159 5.043944 1.299906 8.874803 23 C 9.189634 7.251916 7.174479 2.307116 7.768519 24 C 9.305714 7.567682 7.248334 1.377382 6.864560 25 C 10.635756 8.980242 8.574617 2.458834 5.389678 26 C 11.809486 10.034751 9.735139 3.739946 4.831830 27 C 13.046385 11.337747 10.970666 4.878393 3.509033 28 C 13.225874 11.690124 11.177758 5.072475 2.596079 29 C 12.198205 10.808181 10.191495 4.224910 3.510808 30 C 10.868741 9.434225 8.851289 2.839338 4.834512 31 C 14.589289 13.099449 12.550523 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585213 16.197260 33 H 2.150605 3.226506 2.129980 7.328415 14.507515 34 H 5.889079 4.236613 4.478619 4.134645 11.247757 35 H 7.478883 6.949318 6.586818 5.461122 10.934940 36 H 6.036510 4.890828 4.041387 2.560455 9.708409 37 H 10.047040 8.027625 8.066674 3.349925 7.732136 38 H 11.843430 9.940643 9.778023 4.093645 5.635823 39 H 13.956290 12.175500 11.873815 5.844469 3.485906 40 H 12.524033 11.290470 10.572943 4.860203 3.488904 41 H 10.093028 8.809669 8.125796 2.463762 5.654390 42 H 3.931488 3.305207 2.068721 4.940668 12.118875 43 H 4.149092 2.781713 2.084866 5.093277 12.399490 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539607 0.000000 14 C 4.066078 3.617349 1.516418 0.000000 15 C 4.671292 4.121615 2.677686 1.553806 0.000000 16 C 5.078923 5.054116 3.893848 2.587367 1.485177 17 C 5.808367 5.750555 4.987138 3.821165 2.457697 18 C 6.371743 5.878882 5.296744 4.361470 2.818461 19 C 5.794095 4.924891 4.472262 3.852106 2.412325 20 C 4.845215 3.857238 3.147828 2.661542 1.475363 21 C 5.491021 4.794367 2.596848 1.472674 1.574180 22 C 6.620950 6.175799 3.877814 2.617459 2.674384 23 C 8.505671 8.401153 6.079050 4.784817 4.870530 24 C 8.805694 8.377618 6.027104 4.829428 4.734180 25 C 10.207649 9.648537 7.301626 6.183460 5.979941 26 C 11.287380 10.867196 8.477661 7.327540 7.201737 27 C 12.582126 12.060245 9.680664 8.578648 8.381645 28 C 12.898045 12.167764 9.858982 8.844916 8.526650 29 C 11.974363 11.100960 8.875758 7.931912 7.532312 30 C 10.607894 9.796096 7.549406 6.561433 6.196440 31 C 14.299089 13.507589 11.220247 10.243108 9.890440 32 H 1.080202 3.134259 4.461995 4.885001 5.445675 33 H 3.149835 1.080281 2.876447 4.058189 4.417597 34 H 5.159953 5.480446 4.171697 2.768436 2.226750 35 H 7.443092 6.928836 6.316725 5.341897 3.790606 36 H 5.964056 4.894539 2.761017 2.186141 2.209845 37 H 9.275507 9.323652 7.023603 5.725047 5.841748 38 H 11.207807 10.977162 8.574250 7.378782 7.371852 39 H 13.433111 12.999478 10.595728 9.473743 9.323064 40 H 12.410245 11.385731 9.264097 8.416706 7.935236 41 H 9.934277 8.985821 6.838221 5.935285 5.485156 42 H 4.143919 2.666088 1.087416 2.175393 2.895815 43 H 3.893050 3.176950 1.093744 2.118358 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745519 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328674 0.000000 21 C 2.636848 3.726710 4.044285 3.615650 2.649894 22 C 3.096314 4.133893 4.643011 4.572931 3.880846 23 C 4.720904 5.567084 6.299797 6.603901 6.139706 24 C 4.842325 5.577541 5.999995 6.180768 5.786186 25 C 6.106182 6.669267 6.902895 7.108080 6.858674 26 C 7.185417 7.738187 8.085905 8.398504 8.166556 27 C 8.395170 8.845872 9.060569 9.374168 9.232096 28 C 8.671343 9.023234 9.011974 9.237264 9.179292 29 C 7.811056 8.135665 7.976680 8.089815 8.045895 30 C 6.495218 6.917443 6.854016 6.941784 6.802588 31 C 10.039986 10.321352 10.227108 10.456824 10.465246 32 H 5.615906 6.274323 6.965813 6.538006 5.694148 33 H 5.520073 6.125506 6.004353 4.883152 3.866477 34 H 1.082884 2.109481 3.402505 3.827952 3.433445 35 H 3.300603 2.195942 1.088186 2.160659 3.330569 36 H 3.478974 4.380940 4.358140 3.684002 2.728040 37 H 5.538265 6.326241 7.149083 7.560655 7.142144 38 H 7.237583 7.865326 8.396919 8.771672 8.476552 39 H 9.261891 9.714703 10.001617 10.371882 10.229790 40 H 8.306383 8.542940 8.202890 8.235173 8.266154 41 H 5.937006 6.333112 6.118823 6.072951 5.935554 42 H 4.305255 5.242186 5.253394 4.230481 2.932720 43 H 4.676237 5.872496 6.281185 5.509591 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096940 4.721641 3.025051 2.507421 1.400788 27 C 7.281526 5.973490 4.408037 3.778605 2.421870 28 C 7.448667 6.305939 5.209629 4.268498 2.793600 29 C 6.486123 5.516509 4.953226 3.763932 2.421399 30 C 5.124794 4.130413 3.771741 2.484810 1.400264 31 C 8.829764 7.726979 6.623924 5.706902 4.232016 32 H 6.321306 7.339928 9.052542 9.476332 10.909269 33 H 4.999059 6.449849 8.782958 8.594985 9.769448 34 H 2.969139 3.077017 4.280067 4.703075 6.054295 35 H 4.841394 5.243126 6.652496 6.263846 6.981057 36 H 1.085548 2.129266 4.483625 3.906539 4.937327 37 H 4.931063 3.482312 1.080016 2.211309 2.944224 38 H 6.291856 4.839877 2.725613 2.734131 2.161298 39 H 8.227171 6.869160 5.071899 4.655412 3.406644 40 H 6.949097 6.155187 5.896396 4.634514 3.406246 41 H 4.466434 3.729716 4.035394 2.673208 2.145416 42 H 2.752651 4.145292 6.481075 6.199356 7.341289 43 H 3.076889 4.101361 6.080544 6.111889 7.380164 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414728 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926646 13.249838 13.639911 12.770323 11.392989 33 H 11.046706 12.169657 12.156916 11.016207 9.767010 34 H 6.987733 8.268399 8.716415 7.998919 6.666720 35 H 8.113800 8.972454 8.842476 7.824568 6.827704 36 H 6.255977 7.319335 7.302883 6.216858 4.927136 37 H 2.915000 4.248627 5.283831 5.309261 4.310818 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149288 1.083499 42 H 8.599507 9.712798 9.737406 8.652843 7.386900 43 H 8.469148 9.681038 9.932949 9.029717 7.719411 31 32 33 34 35 31 C 0.000000 32 H 15.055167 0.000000 33 H 13.448022 4.165316 0.000000 34 H 10.114865 5.563437 6.090519 0.000000 35 H 9.972473 8.010249 6.995553 4.185517 0.000000 36 H 8.621947 6.890955 4.865852 3.979690 5.081200 37 H 6.626602 9.742622 9.760786 4.969234 7.443506 38 H 4.587934 11.772315 11.255423 6.879433 8.490049 39 H 2.672046 14.060922 13.148004 9.054556 9.897448 40 H 2.673183 13.251736 11.202793 8.614199 7.985240 41 H 4.603185 10.767605 8.885510 6.259296 6.130371 42 H 11.044845 5.193441 2.568809 4.792210 6.214297 43 H 11.292351 4.797413 3.536026 4.764029 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605464 2.255817 0.000000 39 H 8.318931 4.703375 2.462611 0.000000 40 H 6.540184 6.331048 4.957273 4.297940 0.000000 41 H 4.123357 4.781265 4.293427 4.957438 2.486198 42 H 2.492684 7.489864 8.827406 10.679853 8.921181 43 H 3.226469 6.963453 8.497910 10.548389 9.471122 41 42 43 41 H 0.000000 42 H 6.571005 0.000000 43 H 7.095775 1.782416 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): 0.3255870 0.0636694 0.0617263 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 2864.6318443691 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1443. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1268 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2282. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 2876 1788. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001623 -0.000000399 -0.000000017 2 9 -0.000000593 -0.000002211 0.000000409 3 9 -0.000001784 0.000001335 -0.000000112 4 8 0.000001124 0.000000738 -0.000000184 5 1 0.000001219 0.000000910 -0.000000206 6 7 -0.000000531 0.000002473 -0.000000401 7 7 0.000000636 0.000001791 -0.000000317 8 7 -0.000000083 0.000002141 -0.000000401 9 7 0.000000225 -0.000000180 -0.000000014 10 7 -0.000000254 -0.000002116 0.000000330 11 6 0.000000242 0.000001929 -0.000000292 12 6 -0.000000803 0.000002539 -0.000000310 13 6 0.000000031 0.000002025 -0.000000375 14 6 0.000000302 0.000001075 -0.000000212 15 6 -0.000000553 0.000000180 -0.000000054 16 6 -0.000000294 -0.000000666 0.000000110 17 6 -0.000000901 -0.000001305 0.000000268 18 6 -0.000001910 -0.000001328 0.000000316 19 6 -0.000002140 -0.000000169 0.000000133 20 6 -0.000001563 0.000000434 0.000000042 21 6 -0.000000138 0.000000606 -0.000000034 22 6 0.000000545 0.000000066 -0.000000039 23 6 0.000001690 -0.000000916 0.000000048 24 6 0.000000844 -0.000000722 0.000000093 25 6 0.000000638 -0.000001001 0.000000127 26 6 0.000001322 -0.000001477 0.000000159 27 6 0.000001083 -0.000001819 0.000000223 28 6 0.000000185 -0.000001635 0.000000161 29 6 -0.000000490 -0.000001061 0.000000155 30 6 -0.000000282 -0.000000839 0.000000132 31 6 -0.000000125 -0.000001779 0.000000520 32 1 0.000000675 0.000001764 -0.000000354 33 1 -0.000001409 0.000002875 -0.000000403 34 1 0.000000527 -0.000000883 0.000000119 35 1 -0.000002303 -0.000001769 0.000000420 36 1 -0.000000580 0.000001108 -0.000000150 37 1 0.000002280 -0.000001368 0.000000106 38 1 0.000002036 -0.000001632 0.000000164 39 1 0.000001621 -0.000002133 0.000000280 40 1 -0.000001234 -0.000000933 0.000000231 41 1 -0.000000813 -0.000000444 0.000000109 42 1 -0.000000652 0.000002303 -0.000000340 43 1 0.000000590 0.000002488 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002875 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 0.000000196 RMS 0.000000023 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 89 DE= -2.77D-11 DEPred=-1.26D-11 R= 2.19D+00 Trust test= 2.19D+00 RLast= 1.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 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 0 1 0 Eigenvalues --- 0.00168 0.00238 0.00359 0.01020 0.01149 Eigenvalues --- 0.01322 0.01536 0.01587 0.01748 0.01796 Eigenvalues --- 0.01812 0.01893 0.01910 0.02046 0.02086 Eigenvalues --- 0.02100 0.02146 0.02152 0.02184 0.02190 Eigenvalues --- 0.02205 0.02219 0.02246 0.02361 0.02398 Eigenvalues --- 0.02511 0.02521 0.02561 0.02591 0.02648 Eigenvalues --- 0.03168 0.03431 0.04659 0.05331 0.05722 Eigenvalues --- 0.05895 0.06200 0.06554 0.07125 0.07659 Eigenvalues --- 0.08300 0.09099 0.09187 0.11011 0.12736 Eigenvalues --- 0.12964 0.14053 0.15773 0.15891 0.15969 Eigenvalues --- 0.15996 0.16005 0.16008 0.16052 0.16139 Eigenvalues --- 0.16649 0.17406 0.17889 0.20514 0.21058 Eigenvalues --- 0.21988 0.22234 0.22764 0.22928 0.23537 Eigenvalues --- 0.23841 0.24012 0.24359 0.24616 0.24951 Eigenvalues --- 0.25017 0.25325 0.25992 0.26331 0.28281 Eigenvalues --- 0.29502 0.29909 0.30985 0.31721 0.33026 Eigenvalues --- 0.33273 0.33601 0.34395 0.34441 0.34862 Eigenvalues --- 0.35025 0.35141 0.35255 0.35302 0.35401 Eigenvalues --- 0.35432 0.35499 0.35589 0.35713 0.35906 Eigenvalues --- 0.35961 0.36332 0.37217 0.40328 0.42168 Eigenvalues --- 0.42494 0.43607 0.45785 0.46114 0.46209 Eigenvalues --- 0.46891 0.47791 0.48485 0.49052 0.49414 Eigenvalues --- 0.50570 0.51242 0.52069 0.52393 0.53777 Eigenvalues --- 0.54797 0.55900 0.56987 0.58838 0.61567 Eigenvalues --- 0.65000 0.67408 1.29964 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-6.95174151D-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= 1.67629719D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 0.00000 0.00000 -0.00000 -0.00000 2.60288 R15 2.18766 -0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 -0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 -0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 -0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 -0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 -0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A7 2.27677 -0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 -0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90258 0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 -0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 -0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10532 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 0.000086 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.781345D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582884 5.331208 7.264142 2 9 0 -1.126001 7.964914 3.820214 3 9 0 3.877090 9.621372 3.832055 4 8 0 3.100065 5.639935 4.899424 5 1 0 3.275083 5.388970 3.970584 6 7 0 5.296558 7.400555 0.961294 7 7 0 4.416030 5.999739 2.488761 8 7 0 4.967718 7.072058 3.097034 9 7 0 2.037247 7.549119 8.475043 10 7 0 -0.334682 9.377308 15.478927 11 6 0 4.635398 6.244790 1.209164 12 6 0 5.483603 7.895713 2.170857 13 6 0 4.926131 7.189521 4.545752 14 6 0 3.519081 6.945288 5.055739 15 6 0 2.407025 8.020745 4.910691 16 6 0 1.047492 7.532786 4.565267 17 6 0 0.103311 8.392308 4.139252 18 6 0 0.339750 9.824183 4.264389 19 6 0 1.628855 10.191343 4.201978 20 6 0 2.656120 9.361247 4.347043 21 6 0 3.043496 7.598262 6.287084 22 6 0 2.260646 6.935973 7.350809 23 6 0 0.956788 5.544712 8.846190 24 6 0 1.298772 6.773334 9.341066 25 6 0 0.947366 7.316160 10.666791 26 6 0 0.338596 6.517212 11.643156 27 6 0 0.005162 7.042993 12.881082 28 6 0 0.283828 8.385916 13.160691 29 6 0 0.897026 9.192518 12.196470 30 6 0 1.225081 8.656922 10.960000 31 6 0 -0.058788 8.935565 14.445037 32 1 0 4.306304 5.565837 0.436146 33 1 0 5.967363 8.828063 2.423260 34 1 0 0.817139 6.480075 4.671913 35 1 0 -0.478100 10.459463 4.598587 36 1 0 3.666275 8.391699 6.688357 37 1 0 0.375613 4.764116 9.314526 38 1 0 0.129768 5.471885 11.442287 39 1 0 -0.465012 6.421853 13.635060 40 1 0 1.111134 10.231515 12.420757 41 1 0 1.700062 9.271268 10.204393 42 1 0 5.297147 8.175404 4.815670 43 1 0 5.570576 6.422152 4.984055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112251 0.000000 3 F 5.953831 5.270191 0.000000 4 O 2.826489 4.942657 4.194626 0.000000 5 H 3.703296 5.101729 4.277245 0.977936 0.000000 6 N 7.602596 7.052743 3.897202 4.840789 4.145921 7 N 5.592667 6.028996 3.900144 2.769932 1.967384 8 N 5.643798 6.201097 2.868576 2.964409 2.541828 9 N 2.567461 5.643267 5.407088 4.190420 5.146711 10 N 9.355782 11.770583 12.387421 11.734194 12.703511 11 C 6.842166 6.555160 4.342337 4.042414 3.195046 12 C 6.908969 6.812638 2.884156 4.267888 3.794778 13 C 4.692576 6.144586 2.742945 2.420913 2.509733 14 C 3.351292 4.913548 2.964287 1.379839 1.912909 15 C 3.667635 3.697909 2.426223 2.479655 2.926357 16 C 3.523850 2.337929 3.592550 2.812046 3.148294 17 C 4.617836 1.340022 3.980751 4.139318 4.371341 18 C 5.543530 2.408859 3.569429 5.052776 5.326689 19 C 5.744552 3.562578 2.348675 4.833860 5.081967 20 C 5.089451 4.065923 1.350424 3.788189 4.037799 21 C 2.868373 4.858456 3.288620 2.400802 3.209483 22 C 1.744174 4.999321 4.712312 2.897176 3.853339 23 C 1.714776 5.954480 7.091464 4.492178 5.400952 24 C 2.544417 6.146479 6.716267 4.925183 5.887643 25 C 3.990229 7.182991 7.785300 6.380154 7.346531 26 C 4.704319 8.089457 9.119761 7.339840 8.292422 27 C 6.080249 9.177625 10.174711 8.674898 9.634581 28 C 6.766688 9.455654 10.072802 9.149871 10.118664 29 C 6.301426 8.704098 8.889776 8.409584 9.369489 30 C 4.984753 7.548710 7.666219 7.024839 7.983355 31 C 8.200715 10.722312 11.340055 10.581033 11.550203 32 H 7.354835 6.835015 5.306956 4.623997 3.686048 33 H 7.408494 7.280956 2.642590 4.951459 4.633567 34 H 2.936991 2.589581 4.465021 2.443225 2.779184 35 H 6.136109 2.692288 4.500850 6.010126 6.339611 36 H 3.746819 5.601277 3.116889 3.330628 4.068869 37 H 2.446052 6.533561 8.118544 5.261447 6.111881 38 H 4.425859 8.117151 9.443320 7.187486 8.107171 39 H 6.780264 9.957367 11.188819 9.467445 10.414282 40 H 7.129252 9.171238 9.043705 9.033765 9.976890 41 H 4.917609 7.102882 6.743049 6.579459 7.510879 42 H 5.280171 6.503236 2.252750 3.356008 3.545014 43 H 4.721297 6.969849 3.798685 2.592769 2.713646 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191557 6.625313 6.143146 0.000000 10 N 15.696498 14.238035 13.665317 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825897 15.431801 12 C 1.320307 2.198976 1.342515 7.193070 14.599735 13 C 3.609721 2.430432 1.454067 4.890224 12.328701 14 C 4.486777 2.878881 2.439497 3.775194 11.375810 15 C 4.932725 3.739828 3.278188 3.614384 11.002037 16 C 5.573210 4.243721 4.211432 4.033142 11.154399 17 C 6.168695 5.200775 5.147013 4.821842 11.390798 18 C 6.430735 5.864750 5.509537 5.078093 11.243683 19 C 5.634054 5.317236 4.700941 5.040558 11.475526 20 C 4.720118 4.224954 3.485168 4.550517 11.526664 21 C 5.786140 4.343546 3.762439 2.408758 9.953243 22 C 7.089323 5.400161 5.043944 1.299906 8.874803 23 C 9.189632 7.251918 7.174479 2.307116 7.768518 24 C 9.305712 7.567684 7.248334 1.377382 6.864560 25 C 10.635754 8.980243 8.574616 2.458834 5.389678 26 C 11.809482 10.034750 9.735134 3.739944 4.831830 27 C 13.046381 11.337746 10.970662 4.878392 3.509033 28 C 13.225872 11.690126 11.177757 5.072475 2.596079 29 C 12.198204 10.808184 10.191497 4.224911 3.510808 30 C 10.868740 9.434229 8.851292 2.839340 4.834513 31 C 14.589287 13.099451 12.550522 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585214 16.197262 33 H 2.150605 3.226506 2.129980 7.328410 14.507510 34 H 5.889072 4.236614 4.478616 4.134649 11.247764 35 H 7.478870 6.949318 6.586814 5.461134 10.934963 36 H 6.036508 4.890830 4.041387 2.560454 9.708409 37 H 10.047039 8.027628 8.066675 3.349925 7.732134 38 H 11.843424 9.940639 9.778014 4.093642 5.635823 39 H 13.956285 12.175498 11.873809 5.844467 3.485907 40 H 12.524033 11.290475 10.572948 4.860205 3.488904 41 H 10.093028 8.809675 8.125802 2.463766 5.654390 42 H 3.931489 3.305207 2.068721 4.940667 12.118874 43 H 4.149092 2.781709 2.084866 5.093277 12.399489 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617346 1.516418 0.000000 15 C 4.671291 4.121609 2.677687 1.553807 0.000000 16 C 5.078920 5.054107 3.893848 2.587367 1.485177 17 C 5.808361 5.750541 4.987136 3.821165 2.457697 18 C 6.371738 5.878868 5.296744 4.361470 2.818461 19 C 5.794093 4.924880 4.472263 3.852108 2.412327 20 C 4.845217 3.857231 3.147829 2.661542 1.475362 21 C 5.491021 4.794364 2.596849 1.472674 1.574181 22 C 6.620950 6.175796 3.877814 2.617460 2.674385 23 C 8.505671 8.401150 6.079050 4.784818 4.870531 24 C 8.805694 8.377615 6.027104 4.829427 4.734182 25 C 10.207649 9.648534 7.301625 6.183459 5.979943 26 C 11.287378 10.867190 8.477655 7.327538 7.201742 27 C 12.582125 12.060239 9.680658 8.578646 8.381651 28 C 12.898045 12.167761 9.858981 8.844915 8.526653 29 C 11.974364 11.100959 8.875763 7.931914 7.532311 30 C 10.607895 9.796095 7.549411 6.561435 6.196439 31 C 14.299090 13.507586 11.220246 10.243109 9.890444 32 H 1.080202 3.134259 4.461994 4.885002 5.445676 33 H 3.149835 1.080281 2.876448 4.058185 4.417588 34 H 5.159951 5.480438 4.171696 2.768436 2.226750 35 H 7.443085 6.928823 6.316725 5.341897 3.790607 36 H 5.964056 4.894536 2.761018 2.186141 2.209845 37 H 9.275508 9.323651 7.023604 5.725048 5.841748 38 H 11.207804 10.977153 8.574238 7.378777 7.371860 39 H 13.433109 12.999470 10.595719 9.473739 9.323071 40 H 12.410247 11.385732 9.264105 8.416709 7.935233 41 H 9.934279 8.985824 6.838231 5.935289 5.485151 42 H 4.143919 2.666089 1.087416 2.175393 2.895817 43 H 3.893047 3.176953 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745521 2.359607 1.341824 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636849 3.726712 4.044288 3.615653 2.649894 22 C 3.096316 4.133898 4.643016 4.572935 3.880846 23 C 4.720907 5.567090 6.299803 6.603905 6.139706 24 C 4.842330 5.577551 6.000005 6.180774 5.786186 25 C 6.106189 6.669279 6.902907 7.108088 6.858676 26 C 7.185432 7.738212 8.085930 8.398520 8.166561 27 C 8.395184 8.845896 9.060594 9.374185 9.232102 28 C 8.671351 9.023248 9.011989 9.237273 9.179294 29 C 7.811056 8.135667 7.976683 8.089816 8.045892 30 C 6.495216 6.917442 6.854015 6.941783 6.802584 31 C 10.039995 10.321367 10.227124 10.456834 10.465248 32 H 5.615905 6.274319 6.965810 6.538006 5.694151 33 H 5.520060 6.125489 6.004334 4.883136 3.866465 34 H 1.082884 2.109482 3.402504 3.827954 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478975 4.380942 4.358142 3.684004 2.728038 37 H 5.538268 6.326246 7.149088 7.560658 7.142143 38 H 7.237605 7.865360 8.396952 8.771694 8.476560 39 H 9.261910 9.714734 10.001649 10.371903 10.229798 40 H 8.306378 8.542934 8.202884 8.235168 8.266149 41 H 5.936994 6.333097 6.118808 6.072940 5.935545 42 H 4.305256 5.242187 5.253396 4.230484 2.932722 43 H 4.676236 5.872495 6.281184 5.509593 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096938 4.721640 3.025052 2.507420 1.400788 27 C 7.281525 5.973490 4.408037 3.778605 2.421870 28 C 7.448667 6.305939 5.209629 4.268497 2.793600 29 C 6.486125 5.516509 4.953224 3.763932 2.421399 30 C 5.124796 4.130414 3.771740 2.484810 1.400264 31 C 8.829764 7.726979 6.623924 5.706902 4.232017 32 H 6.321306 7.339929 9.052544 9.476333 10.909270 33 H 4.999054 6.449844 8.782954 8.594980 9.769443 34 H 2.969139 3.077019 4.280070 4.703080 6.054301 35 H 4.841398 5.243132 6.652504 6.263858 6.981074 36 H 1.085548 2.129266 4.483625 3.906538 4.937326 37 H 4.931063 3.482312 1.080016 2.211309 2.944223 38 H 6.291852 4.839874 2.725616 2.734130 2.161298 39 H 8.227169 6.869159 5.071900 4.655412 3.406644 40 H 6.949099 6.155188 5.896394 4.634514 3.406246 41 H 4.466438 3.729718 4.035392 2.673208 2.145416 42 H 2.752652 4.145293 6.481076 6.199355 7.341287 43 H 3.076890 4.101362 6.080545 6.111888 7.380163 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926647 13.249839 13.639912 12.770325 11.392991 33 H 11.046698 12.169649 12.156911 11.016204 9.767008 34 H 6.987748 8.268412 8.716422 7.998918 6.666717 35 H 8.113833 8.972487 8.842497 7.824573 6.827705 36 H 6.255972 7.319331 7.302883 6.216861 4.927140 37 H 2.915002 4.248628 5.283829 5.309258 4.310814 38 H 1.084743 2.134020 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599499 9.712792 9.737405 8.652848 7.386905 43 H 8.469137 9.681028 9.932948 9.029724 7.719419 31 32 33 34 35 31 C 0.000000 32 H 15.055169 0.000000 33 H 13.448017 4.165316 0.000000 34 H 10.114872 5.563437 6.090509 0.000000 35 H 9.972495 8.010244 6.995535 4.185516 0.000000 36 H 8.621947 6.890956 4.865847 3.979690 5.081204 37 H 6.626601 9.742624 9.760782 4.969237 7.443512 38 H 4.587934 11.772315 11.255411 6.879454 8.490091 39 H 2.672046 14.060923 13.147994 9.054574 9.897490 40 H 2.673184 13.251738 11.202793 8.614193 7.985235 41 H 4.603185 10.767607 8.885511 6.259285 6.130355 42 H 11.044844 5.193442 2.568809 4.792210 6.214301 43 H 11.292350 4.797409 3.536032 4.764027 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605455 2.255824 0.000000 39 H 8.318925 4.703378 2.462612 0.000000 40 H 6.540190 6.331044 4.957273 4.297940 0.000000 41 H 4.123366 4.781260 4.293427 4.957438 2.486198 42 H 2.492685 7.489865 8.827392 10.679843 8.921191 43 H 3.226472 6.963455 8.497891 10.548375 9.471135 41 42 43 41 H 0.000000 42 H 6.571017 0.000000 43 H 7.095792 1.782416 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): 0.3255869 0.0636694 0.0617263 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 2864.6317051145 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000024 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1778. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2242 189. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1778. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2418 1995. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001708 -0.000000339 0.000000007 2 9 -0.000000531 -0.000002185 0.000000430 3 9 -0.000001772 0.000001322 -0.000000157 4 8 0.000001141 0.000000718 -0.000000168 5 1 0.000001196 0.000000923 -0.000000216 6 7 -0.000000569 0.000002482 -0.000000426 7 7 0.000000626 0.000001889 -0.000000253 8 7 -0.000000129 0.000002088 -0.000000454 9 7 0.000000265 -0.000000048 -0.000000091 10 7 -0.000000260 -0.000002111 0.000000331 11 6 0.000000264 0.000001901 -0.000000375 12 6 -0.000000729 0.000002510 -0.000000203 13 6 0.000000053 0.000002053 -0.000000397 14 6 0.000000275 0.000000973 -0.000000192 15 6 -0.000000499 0.000000191 0.000000079 16 6 -0.000000334 -0.000000695 0.000000063 17 6 -0.000000951 -0.000001296 0.000000255 18 6 -0.000001877 -0.000001151 0.000000312 19 6 -0.000002286 -0.000000447 0.000000218 20 6 -0.000001510 0.000000620 -0.000000043 21 6 -0.000000162 0.000000671 -0.000000056 22 6 0.000000497 -0.000000046 -0.000000086 23 6 0.000001661 -0.000001004 0.000000021 24 6 0.000000833 -0.000000782 0.000000101 25 6 0.000000661 -0.000000991 0.000000091 26 6 0.000001222 -0.000001519 0.000000345 27 6 0.000001102 -0.000001558 0.000000279 28 6 0.000000162 -0.000001552 0.000000283 29 6 -0.000000600 -0.000001228 0.000000392 30 6 -0.000000251 -0.000000672 0.000000243 31 6 -0.000000009 -0.000001967 0.000000088 32 1 0.000000665 0.000001767 -0.000000342 33 1 -0.000001391 0.000002857 -0.000000419 34 1 0.000000535 -0.000000895 0.000000123 35 1 -0.000002266 -0.000001803 0.000000419 36 1 -0.000000580 0.000001084 -0.000000146 37 1 0.000002275 -0.000001378 0.000000109 38 1 0.000002005 -0.000001638 0.000000119 39 1 0.000001619 -0.000002108 0.000000199 40 1 -0.000001207 -0.000001004 0.000000196 41 1 -0.000000772 -0.000000460 0.000000097 42 1 -0.000000665 0.000002312 -0.000000337 43 1 0.000000586 0.000002515 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002857 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 0.000000285 RMS 0.000000048 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 90 DE= -3.14D-11 DEPred=-3.78D-12 R= 8.30D+00 Trust test= 8.30D+00 RLast= 6.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 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 0 1 0 Eigenvalues --- 0.00215 0.00230 0.00432 0.01057 0.01122 Eigenvalues --- 0.01330 0.01537 0.01575 0.01744 0.01796 Eigenvalues --- 0.01806 0.01894 0.01910 0.02041 0.02086 Eigenvalues --- 0.02100 0.02146 0.02152 0.02183 0.02190 Eigenvalues --- 0.02205 0.02219 0.02245 0.02363 0.02408 Eigenvalues --- 0.02512 0.02518 0.02562 0.02589 0.02647 Eigenvalues --- 0.03159 0.03306 0.04692 0.05308 0.05708 Eigenvalues --- 0.05894 0.06126 0.06541 0.07120 0.07656 Eigenvalues --- 0.08274 0.09097 0.09179 0.10919 0.12666 Eigenvalues --- 0.13076 0.13829 0.15768 0.15891 0.15963 Eigenvalues --- 0.15996 0.16005 0.16008 0.16052 0.16130 Eigenvalues --- 0.16616 0.17228 0.17891 0.20517 0.21010 Eigenvalues --- 0.21990 0.22206 0.22761 0.22909 0.23524 Eigenvalues --- 0.23824 0.24026 0.24359 0.24605 0.24965 Eigenvalues --- 0.25011 0.25325 0.25977 0.26275 0.27931 Eigenvalues --- 0.29364 0.29869 0.30862 0.31479 0.32896 Eigenvalues --- 0.33209 0.33463 0.34385 0.34440 0.34875 Eigenvalues --- 0.35024 0.35140 0.35258 0.35301 0.35401 Eigenvalues --- 0.35431 0.35493 0.35584 0.35711 0.35905 Eigenvalues --- 0.35962 0.36331 0.37084 0.40231 0.42158 Eigenvalues --- 0.42494 0.43530 0.45790 0.46076 0.46252 Eigenvalues --- 0.46753 0.47777 0.48425 0.48926 0.49353 Eigenvalues --- 0.50647 0.51018 0.52049 0.52330 0.53797 Eigenvalues --- 0.54823 0.55925 0.56876 0.58854 0.61609 Eigenvalues --- 0.64986 0.67179 1.29932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-3.37723950D-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= 2.14544836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 -0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 -0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 -0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 -0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04093 0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 0.00000 0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 -0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 -0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 -0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90259 A18 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01183 A23 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10532 0.00000 0.00000 -0.00000 -0.00000 2.10532 A26 2.03695 -0.00000 0.00000 0.00000 0.00000 2.03695 A27 2.14564 0.00000 0.00000 0.00000 0.00000 2.14564 A28 1.94359 -0.00000 0.00000 -0.00000 -0.00000 1.94359 A29 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07749 A30 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A31 2.10126 0.00000 0.00000 0.00000 0.00000 2.10126 A32 2.08428 -0.00000 0.00000 -0.00000 -0.00000 2.08428 A33 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A34 2.11204 -0.00000 0.00000 0.00000 0.00000 2.11204 A35 2.07474 0.00000 0.00000 -0.00000 -0.00000 2.07474 A36 2.07906 -0.00000 0.00000 -0.00000 -0.00000 2.07906 A37 2.00525 -0.00000 0.00000 -0.00000 -0.00000 2.00525 A38 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 A39 2.18534 0.00000 0.00000 0.00000 0.00000 2.18534 A40 2.17335 0.00000 0.00000 0.00000 0.00000 2.17335 A41 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 A42 2.13774 0.00000 0.00000 0.00000 0.00000 2.13774 A43 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 A44 2.18258 0.00000 0.00000 -0.00000 -0.00000 2.18258 A45 2.03519 0.00000 0.00000 0.00000 0.00000 2.03519 A46 2.13598 -0.00000 0.00000 -0.00000 -0.00000 2.13598 A47 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A48 1.94494 0.00000 0.00000 0.00000 0.00000 1.94494 A49 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A50 2.19265 0.00000 0.00000 0.00000 0.00000 2.19265 A51 2.09703 -0.00000 0.00000 -0.00000 -0.00000 2.09703 A52 1.93297 -0.00000 0.00000 0.00000 0.00000 1.93297 A53 2.10199 0.00000 0.00000 -0.00000 -0.00000 2.10198 A54 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A55 1.99592 -0.00000 0.00000 -0.00000 -0.00000 1.99592 A56 2.07780 -0.00000 0.00000 -0.00000 -0.00000 2.07780 A57 2.20944 0.00000 0.00000 0.00000 0.00000 2.20944 A58 2.11776 0.00000 0.00000 0.00000 0.00000 2.11777 A59 2.08670 0.00000 0.00000 0.00000 0.00000 2.08670 A60 2.07872 -0.00000 0.00000 -0.00000 -0.00000 2.07872 A61 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A62 2.09928 -0.00000 0.00000 0.00000 0.00000 2.09928 A63 2.07689 0.00000 0.00000 -0.00000 -0.00000 2.07689 A64 2.08816 0.00000 0.00000 0.00000 0.00000 2.08816 A65 2.10397 -0.00000 0.00000 -0.00000 -0.00000 2.10397 A66 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A67 2.09768 0.00000 0.00000 -0.00000 -0.00000 2.09768 A68 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A69 2.09393 -0.00000 0.00000 0.00000 0.00000 2.09393 A70 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A71 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A72 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A73 2.10547 -0.00000 0.00000 0.00000 0.00000 2.10547 A74 2.07581 0.00000 0.00000 -0.00000 -0.00000 2.07581 A75 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A76 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 A77 3.14171 -0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.01086 0.00000 0.00000 0.00000 0.00000 0.01086 D2 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D3 -0.01220 -0.00000 0.00000 0.00000 0.00000 -0.01220 D4 3.12469 -0.00000 0.00000 0.00000 0.00000 3.12469 D5 -0.87621 -0.00000 0.00000 -0.00001 -0.00001 -0.87622 D6 1.67597 0.00000 0.00000 -0.00001 -0.00001 1.67597 D7 2.89628 -0.00000 0.00000 -0.00001 -0.00001 2.89628 D8 -0.00765 0.00000 0.00000 0.00000 0.00000 -0.00765 D9 3.13396 -0.00000 0.00000 -0.00000 -0.00000 3.13396 D10 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D11 -3.12491 -0.00000 0.00000 -0.00000 -0.00000 -3.12491 D12 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D13 3.13386 -0.00000 0.00000 0.00000 0.00000 3.13386 D14 0.00506 -0.00000 0.00000 -0.00000 -0.00000 0.00506 D15 -3.13656 0.00000 0.00000 0.00000 0.00000 -3.13656 D16 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D17 3.12794 0.00000 0.00000 0.00000 0.00000 3.12794 D18 -3.13764 0.00000 0.00000 -0.00000 -0.00000 -3.13764 D19 -0.00525 0.00000 0.00000 -0.00000 -0.00000 -0.00525 D20 -0.85846 0.00000 0.00000 0.00002 0.00002 -0.85845 D21 -3.00826 0.00000 0.00000 0.00002 0.00002 -3.00824 D22 1.19652 0.00000 0.00000 0.00002 0.00002 1.19654 D23 2.27397 0.00000 0.00000 0.00002 0.00002 2.27399 D24 0.12418 0.00000 0.00000 0.00002 0.00002 0.12420 D25 -1.95423 0.00000 0.00000 0.00002 0.00002 -1.95421 D26 -0.00626 -0.00000 0.00000 -0.00000 -0.00000 -0.00626 D27 -3.13653 -0.00000 0.00000 -0.00000 -0.00000 -3.13654 D28 -0.00356 0.00000 0.00000 0.00000 0.00000 -0.00356 D29 -3.13754 0.00000 0.00000 0.00000 0.00000 -3.13754 D30 1.19150 0.00000 0.00000 -0.00000 -0.00000 1.19150 D31 -1.32025 0.00000 0.00000 -0.00000 -0.00000 -1.32026 D32 -2.62308 0.00000 0.00000 -0.00000 -0.00000 -2.62308 D33 -2.98486 0.00000 0.00000 -0.00000 -0.00000 -2.98486 D34 0.78657 0.00000 0.00000 -0.00000 -0.00000 0.78657 D35 -0.51626 0.00000 0.00000 -0.00000 -0.00000 -0.51626 D36 -0.88075 -0.00000 0.00000 -0.00000 -0.00000 -0.88075 D37 2.89068 0.00000 0.00000 -0.00000 -0.00000 2.89067 D38 1.58785 -0.00000 0.00000 -0.00000 -0.00000 1.58785 D39 -0.04510 0.00000 0.00000 0.00000 0.00000 -0.04509 D40 -2.56303 0.00000 0.00000 0.00000 0.00000 -2.56303 D41 2.45539 0.00000 0.00000 0.00000 0.00000 2.45540 D42 -0.06254 0.00000 0.00000 0.00000 0.00000 -0.06253 D43 0.07343 -0.00000 0.00000 -0.00000 -0.00000 0.07342 D44 2.66170 0.00000 0.00000 -0.00000 -0.00000 2.66169 D45 -2.38733 -0.00000 0.00000 -0.00000 -0.00000 -2.38733 D46 0.20094 -0.00000 0.00000 -0.00000 -0.00000 0.20094 D47 -2.88943 -0.00000 0.00000 -0.00001 -0.00001 -2.88944 D48 0.26671 -0.00000 0.00000 -0.00001 -0.00001 0.26670 D49 -0.30208 -0.00000 0.00000 -0.00001 -0.00001 -0.30208 D50 2.85406 -0.00000 0.00000 -0.00000 -0.00000 2.85406 D51 2.27139 -0.00000 0.00000 -0.00001 -0.00001 2.27138 D52 -0.85566 -0.00000 0.00000 -0.00001 -0.00001 -0.85566 D53 0.10088 0.00000 0.00000 0.00001 0.00001 0.10089 D54 3.08463 -0.00000 0.00000 0.00001 0.00001 3.08463 D55 -2.44612 0.00000 0.00000 0.00001 0.00001 -2.44611 D56 0.53763 0.00000 0.00000 0.00001 0.00001 0.53764 D57 1.27399 0.00000 0.00000 0.00001 0.00001 1.27400 D58 -2.02545 0.00000 0.00000 0.00001 0.00001 -2.02544 D59 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0.00000 0.00001 0.00001 1.17346 D78 -1.98084 0.00000 0.00000 0.00001 0.00001 -1.98083 D79 -2.75551 -0.00000 0.00000 0.00001 0.00001 -2.75551 D80 0.37338 0.00000 0.00000 0.00001 0.00001 0.37339 D81 0.01167 0.00000 0.00000 -0.00000 -0.00000 0.01167 D82 -3.13820 -0.00000 0.00000 -0.00000 -0.00000 -3.13820 D83 -3.12472 0.00000 0.00000 -0.00001 -0.00001 -3.12472 D84 0.00859 -0.00000 0.00000 -0.00000 -0.00000 0.00858 D85 -3.00739 -0.00000 0.00000 -0.00005 -0.00005 -3.00744 D86 0.13490 -0.00000 0.00000 -0.00005 -0.00005 0.13485 D87 0.14283 -0.00000 0.00000 -0.00005 -0.00005 0.14278 D88 -2.99806 -0.00000 0.00000 -0.00005 -0.00005 -2.99811 D89 -3.13341 0.00000 0.00000 -0.00000 -0.00000 -3.13341 D90 0.01836 -0.00000 0.00000 -0.00001 -0.00001 0.01836 D91 0.00748 0.00000 0.00000 -0.00000 -0.00000 0.00748 D92 -3.12393 -0.00000 0.00000 -0.00001 -0.00001 -3.12394 D93 3.13492 -0.00000 0.00000 0.00000 0.00000 3.13492 D94 -0.00544 -0.00000 0.00000 0.00000 0.00000 -0.00544 D95 -0.00599 0.00000 0.00000 0.00000 0.00000 -0.00599 D96 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 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 0.000031 0.000004 NO Predicted change in Energy=-1.749790D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582914 5.331197 7.264151 2 9 0 -1.126012 7.964891 3.820249 3 9 0 3.877069 9.621371 3.832034 4 8 0 3.100080 5.639932 4.899425 5 1 0 3.275090 5.388971 3.970582 6 7 0 5.296561 7.400563 0.961286 7 7 0 4.416021 5.999754 2.488753 8 7 0 4.967718 7.072068 3.097026 9 7 0 2.037254 7.549117 8.475043 10 7 0 -0.334701 9.377324 15.478911 11 6 0 4.635391 6.244803 1.209157 12 6 0 5.483610 7.895719 2.170850 13 6 0 4.926134 7.189532 4.545744 14 6 0 3.519088 6.945289 5.055736 15 6 0 2.407025 8.020738 4.910694 16 6 0 1.047492 7.532773 4.565280 17 6 0 0.103301 8.392290 4.139277 18 6 0 0.339734 9.824167 4.264415 19 6 0 1.628837 10.191331 4.201991 20 6 0 2.656108 9.361241 4.347042 21 6 0 3.043504 7.598261 6.287084 22 6 0 2.260661 6.935968 7.350812 23 6 0 0.956813 5.544702 8.846196 24 6 0 1.298784 6.773330 9.341067 25 6 0 0.947370 7.316160 10.666788 26 6 0 0.338548 6.517229 11.643136 27 6 0 0.005109 7.043014 12.881058 28 6 0 0.283820 8.385924 13.160683 29 6 0 0.897068 9.192510 12.196479 30 6 0 1.225128 8.656910 10.960013 31 6 0 -0.058803 8.935577 14.445024 32 1 0 4.306291 5.565853 0.436139 33 1 0 5.967378 8.828064 2.423253 34 1 0 0.817145 6.480060 4.671924 35 1 0 -0.478115 10.459441 4.598626 36 1 0 3.666281 8.391700 6.688355 37 1 0 0.375647 4.764100 9.314535 38 1 0 0.129681 5.471912 11.442254 39 1 0 -0.465106 6.421887 13.635022 40 1 0 1.111210 10.231497 12.420778 41 1 0 1.700146 9.271244 10.204419 42 1 0 5.297142 8.175418 4.815660 43 1 0 5.570587 6.422169 4.984048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112248 0.000000 3 F 5.953836 5.270188 0.000000 4 O 2.826489 4.942662 4.194626 0.000000 5 H 3.703295 5.101731 4.277240 0.977936 0.000000 6 N 7.602601 7.052770 3.897195 4.840793 4.145926 7 N 5.592664 6.028994 3.900126 2.769930 1.967383 8 N 5.643798 6.201107 2.868570 2.964410 2.541831 9 N 2.567461 5.643245 5.407096 4.190421 5.146711 10 N 9.355783 11.770537 12.387426 11.734196 12.703511 11 C 6.842167 6.555171 4.342320 4.042416 3.195049 12 C 6.908974 6.812665 2.884160 4.267893 3.794783 13 C 4.692575 6.144590 2.742947 2.420914 2.509736 14 C 3.351292 4.913549 2.964290 1.379840 1.912908 15 C 3.667636 3.697909 2.426224 2.479655 2.926353 16 C 3.523850 2.337929 3.592548 2.812049 3.148292 17 C 4.617834 1.340022 3.980749 4.139322 4.371342 18 C 5.543527 2.408859 3.569428 5.052779 5.326689 19 C 5.744548 3.562576 2.348675 4.833860 5.081964 20 C 5.089453 4.065923 1.350424 3.788190 4.037795 21 C 2.868373 4.858452 3.288628 2.400802 3.209482 22 C 1.744174 4.999311 4.712320 2.897177 3.853339 23 C 1.714776 5.954462 7.091470 4.492179 5.400951 24 C 2.544417 6.146453 6.716274 4.925185 5.887643 25 C 3.990230 7.182956 7.785307 6.380155 7.346531 26 C 4.704320 8.089389 9.119767 7.339847 8.292426 27 C 6.080250 9.177557 10.174716 8.674904 9.634585 28 C 6.766690 9.455611 10.072808 9.149873 10.118664 29 C 6.301427 8.704086 8.889785 8.409582 9.369486 30 C 4.984754 7.548706 7.666229 7.024836 7.983352 31 C 8.200716 10.722267 11.340060 10.581034 11.550203 32 H 7.354834 6.835020 5.306935 4.623997 3.686048 33 H 7.408502 7.280992 2.642611 4.951466 4.633573 34 H 2.936993 2.589582 4.465018 2.443228 2.779181 35 H 6.136103 2.692289 4.500851 6.010127 6.339610 36 H 3.746818 5.601273 3.116904 3.330628 4.068869 37 H 2.446051 6.533545 8.118550 5.261446 6.111879 38 H 4.425860 8.117060 9.443325 7.187497 8.107179 39 H 6.780264 9.957280 11.188823 9.467452 10.414287 40 H 7.129253 9.171246 9.043714 9.033760 9.976885 41 H 4.917610 7.102911 6.743061 6.579453 7.510873 42 H 5.280170 6.503235 2.252755 3.356008 3.545016 43 H 4.721295 6.969853 3.798688 2.592771 2.713654 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191561 6.625309 6.143147 0.000000 10 N 15.696500 14.238032 13.665319 7.617262 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431798 12 C 1.320307 2.198975 1.342515 7.193077 14.599740 13 C 3.609721 2.430432 1.454067 4.890226 12.328704 14 C 4.486781 2.878876 2.439498 3.775195 11.375810 15 C 4.932733 3.739818 3.278188 3.614380 11.002028 16 C 5.573225 4.243713 4.211436 4.033131 11.154379 17 C 6.168718 5.200770 5.147021 4.821823 11.390762 18 C 6.430758 5.864745 5.509545 5.078071 11.243640 19 C 5.634071 5.317227 4.700944 5.040542 11.475496 20 C 4.720126 4.224941 3.485168 4.550513 11.526653 21 C 5.786145 4.343541 3.762439 2.408758 9.953242 22 C 7.089328 5.400156 5.043944 1.299906 8.874803 23 C 9.189637 7.251915 7.174480 2.307116 7.768520 24 C 9.305717 7.567681 7.248336 1.377382 6.864560 25 C 10.635758 8.980241 8.574618 2.458834 5.389678 26 C 11.809491 10.034754 9.735145 3.739948 4.831830 27 C 13.046389 11.337749 10.970671 4.878394 3.509033 28 C 13.225875 11.690123 11.177759 5.072475 2.596079 29 C 12.198203 10.808176 10.191492 4.224909 3.510808 30 C 10.868739 9.434220 8.851286 2.839336 4.834512 31 C 14.589290 13.099448 12.550524 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585210 16.197256 33 H 2.150605 3.226506 2.129979 7.328420 14.507519 34 H 5.889085 4.236607 4.478619 4.134641 11.247749 35 H 7.478894 6.949313 6.586820 5.461105 10.934905 36 H 6.036512 4.890825 4.041387 2.560455 9.708409 37 H 10.047043 8.027625 8.066675 3.349925 7.732138 38 H 11.843438 9.940649 9.778033 4.093648 5.635822 39 H 13.956295 12.175504 11.873823 5.844470 3.485906 40 H 12.524029 11.290463 10.572937 4.860200 3.488904 41 H 10.093024 8.809661 8.125788 2.463758 5.654390 42 H 3.931488 3.305206 2.068721 4.940668 12.118876 43 H 4.149090 2.781718 2.084867 5.093280 12.399497 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539607 0.000000 14 C 4.066078 3.617352 1.516419 0.000000 15 C 4.671288 4.121620 2.677686 1.553806 0.000000 16 C 5.078922 5.054124 3.893849 2.587368 1.485177 17 C 5.808368 5.750566 4.987139 3.821166 2.457697 18 C 6.371744 5.878894 5.296745 4.361470 2.818461 19 C 5.794093 4.924901 4.472262 3.852106 2.412324 20 C 4.845211 3.857244 3.147827 2.661543 1.475363 21 C 5.491020 4.794370 2.596848 1.472674 1.574180 22 C 6.620950 6.175802 3.877814 2.617460 2.674383 23 C 8.505672 8.401156 6.079051 4.784818 4.870529 24 C 8.805694 8.377622 6.027106 4.829428 4.734177 25 C 10.207649 9.648541 7.301628 6.183460 5.979937 26 C 11.287382 10.867203 8.477671 7.327544 7.201730 27 C 12.582128 12.060251 9.680672 8.578651 8.381638 28 C 12.898044 12.167767 9.858985 8.844916 8.526645 29 C 11.974359 11.100958 8.875755 7.931910 7.532310 30 C 10.607891 9.796094 7.549402 6.561431 6.196439 31 C 14.299088 13.507591 11.220250 10.243109 9.890435 32 H 1.080202 3.134259 4.461995 4.884999 5.445669 33 H 3.149834 1.080281 2.876447 4.058194 4.417607 34 H 5.159952 5.480452 4.171697 2.768437 2.226750 35 H 7.443092 6.928849 6.316724 5.341896 3.790606 36 H 5.964055 4.894541 2.761017 2.186142 2.209845 37 H 9.275508 9.323656 7.023604 5.725047 5.841746 38 H 11.207812 10.977173 8.574265 7.378789 7.371844 39 H 13.433114 12.999486 10.595740 9.473747 9.323055 40 H 12.410239 11.385727 9.264089 8.416702 7.935235 41 H 9.934271 8.985817 6.838210 5.935280 5.485159 42 H 4.143918 2.666088 1.087416 2.175393 2.895813 43 H 3.893052 3.176947 1.093744 2.118359 3.545268 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745518 2.359605 1.341824 0.000000 20 C 2.445112 2.738404 2.363624 1.328674 0.000000 21 C 2.636848 3.726708 4.044282 3.615648 2.649895 22 C 3.096312 4.133888 4.643005 4.572927 3.880846 23 C 4.720900 5.567076 6.299788 6.603894 6.139704 24 C 4.842318 5.577529 5.999981 6.180758 5.786182 25 C 6.106173 6.669251 6.902876 7.108066 6.858669 26 C 7.185400 7.738159 8.085874 8.398482 8.166547 27 C 8.395153 8.845843 9.060536 9.374145 9.232086 28 C 8.671333 9.023214 9.011950 9.237246 9.179284 29 C 7.811053 8.135658 7.976669 8.089806 8.045891 30 C 6.495217 6.917439 6.854009 6.941778 6.802586 31 C 10.039975 10.321331 10.227083 10.456805 10.465237 32 H 5.615902 6.274321 6.965810 6.538001 5.694141 33 H 5.520085 6.125523 6.004372 4.883170 3.866491 34 H 1.082884 2.109482 3.402505 3.827951 3.433444 35 H 3.300602 2.195942 1.088185 2.160659 3.330570 36 H 3.478974 4.380938 4.358137 3.683999 2.728040 37 H 5.538262 6.326234 7.149075 7.560649 7.142142 38 H 7.237562 7.865290 8.396881 8.771647 8.476541 39 H 9.261870 9.714667 10.001577 10.371855 10.229778 40 H 8.306384 8.542940 8.202886 8.235169 8.266152 41 H 5.937014 6.333121 6.118831 6.072955 5.935557 42 H 4.305254 5.242185 5.253393 4.230480 2.932719 43 H 4.676238 5.872497 6.281185 5.509590 4.187852 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540218 1.475023 0.000000 26 C 6.096942 4.721642 3.025051 2.507421 1.400789 27 C 7.281527 5.973492 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209631 4.268498 2.793600 29 C 6.486121 5.516508 4.953227 3.763932 2.421399 30 C 5.124792 4.130411 3.771743 2.484811 1.400264 31 C 8.829763 7.726979 6.623925 5.706902 4.232017 32 H 6.321303 7.339926 9.052542 9.476331 10.909267 33 H 4.999065 6.449854 8.782963 8.594990 9.769453 34 H 2.969139 3.077016 4.280064 4.703071 6.054289 35 H 4.841389 5.243118 6.652483 6.263827 6.981033 36 H 1.085548 2.129266 4.483625 3.906539 4.937327 37 H 4.931063 3.482312 1.080016 2.211309 2.944225 38 H 6.291860 4.839880 2.725612 2.734132 2.161298 39 H 8.227173 6.869161 5.071898 4.655412 3.406644 40 H 6.949093 6.155185 5.896398 4.634514 3.406246 41 H 4.466430 3.729713 4.035396 2.673208 2.145416 42 H 2.752650 4.145292 6.481076 6.199357 7.341290 43 H 3.076889 4.101362 6.080547 6.111893 7.380169 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722482 2.455987 1.438417 2.456758 3.724438 32 H 11.926646 13.249837 13.639908 12.770319 11.392985 33 H 11.046716 12.169665 12.156921 11.016207 9.767011 34 H 6.987720 8.268386 8.716408 7.998918 6.666722 35 H 8.113759 8.972411 8.842445 7.824552 6.827693 36 H 6.255982 7.319338 7.302883 6.216854 4.927132 37 H 2.914999 4.248628 5.283833 5.309265 4.310821 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149288 1.083499 42 H 8.599516 9.712806 9.737408 8.652838 7.386894 43 H 8.469163 9.681052 9.932955 9.029714 7.719406 31 32 33 34 35 31 C 0.000000 32 H 15.055164 0.000000 33 H 13.448026 4.165316 0.000000 34 H 10.114857 5.563433 6.090529 0.000000 35 H 9.972439 8.010247 6.995572 4.185517 0.000000 36 H 8.621947 6.890953 4.865856 3.979690 5.081194 37 H 6.626605 9.742622 9.760790 4.969232 7.443495 38 H 4.587933 11.772318 11.255436 6.879414 8.490000 39 H 2.672046 14.060922 13.148015 9.054539 9.897397 40 H 2.673183 13.251730 11.202790 8.614203 7.985234 41 H 4.603184 10.767600 8.885506 6.259305 6.130379 42 H 11.044847 5.193441 2.568808 4.792209 6.214295 43 H 11.292357 4.797416 3.536021 4.764030 7.282507 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605472 2.255812 0.000000 39 H 8.318937 4.703374 2.462611 0.000000 40 H 6.540177 6.331052 4.957273 4.297940 0.000000 41 H 4.123347 4.781269 4.293427 4.957437 2.486198 42 H 2.492683 7.489865 8.827420 10.679865 8.921172 43 H 3.226468 6.963455 8.497934 10.548409 9.471113 41 42 43 41 H 0.000000 42 H 6.570992 0.000000 43 H 7.095760 1.782416 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): 0.3255874 0.0636694 0.0617264 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 2864.6321532746 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000052 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1748. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1168 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1748. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2022 768. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 4 cycles NFock= 4 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 0.000001647 -0.000000379 -0.000000022 2 9 -0.000000746 -0.000002254 0.000000343 3 9 -0.000001878 0.000001305 -0.000000041 4 8 0.000001082 0.000000827 -0.000000089 5 1 0.000001244 0.000000876 -0.000000326 6 7 -0.000000597 0.000002375 -0.000000304 7 7 0.000000656 0.000001735 -0.000000410 8 7 -0.000000060 0.000002143 -0.000000283 9 7 0.000000194 -0.000000281 0.000000058 10 7 -0.000000255 -0.000002106 0.000000341 11 6 0.000000210 0.000001904 -0.000000348 12 6 -0.000000783 0.000002628 -0.000000335 13 6 -0.000000062 0.000002061 -0.000000360 14 6 0.000000370 0.000001151 -0.000000231 15 6 -0.000000661 0.000000195 -0.000000117 16 6 -0.000000186 -0.000000703 0.000000168 17 6 -0.000000818 -0.000001338 0.000000353 18 6 -0.000001900 -0.000001373 0.000000282 19 6 -0.000001989 -0.000000113 0.000000107 20 6 -0.000001504 0.000000388 0.000000002 21 6 -0.000000074 0.000000587 -0.000000038 22 6 0.000000500 0.000000101 -0.000000075 23 6 0.000001666 -0.000000791 0.000000110 24 6 0.000000832 -0.000000708 0.000000097 25 6 0.000000635 -0.000001015 0.000000179 26 6 0.000001398 -0.000001391 0.000000049 27 6 0.000001143 -0.000001813 0.000000209 28 6 0.000000172 -0.000001622 0.000000180 29 6 -0.000000528 -0.000001065 0.000000124 30 6 -0.000000325 -0.000000968 0.000000080 31 6 -0.000000119 -0.000001798 0.000000504 32 1 0.000000695 0.000001775 -0.000000364 33 1 -0.000001409 0.000002915 -0.000000400 34 1 0.000000521 -0.000000852 0.000000109 35 1 -0.000002358 -0.000001703 0.000000441 36 1 -0.000000578 0.000001112 -0.000000161 37 1 0.000002280 -0.000001389 0.000000118 38 1 0.000002068 -0.000001648 0.000000180 39 1 0.000001635 -0.000002159 0.000000313 40 1 -0.000001254 -0.000000913 0.000000229 41 1 -0.000000849 -0.000000439 0.000000113 42 1 -0.000000647 0.000002306 -0.000000343 43 1 0.000000631 0.000002436 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002915 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 0.000000265 RMS 0.000000061 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 91 DE= 7.28D-11 DEPred=-1.75D-11 R=-4.16D+00 Trust test=-4.16D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00141 0.00235 0.00437 0.01071 0.01146 Eigenvalues --- 0.01345 0.01539 0.01584 0.01755 0.01796 Eigenvalues --- 0.01807 0.01899 0.01911 0.02047 0.02086 Eigenvalues --- 0.02100 0.02146 0.02152 0.02183 0.02190 Eigenvalues --- 0.02205 0.02219 0.02248 0.02363 0.02413 Eigenvalues --- 0.02511 0.02522 0.02562 0.02586 0.02648 Eigenvalues --- 0.03149 0.03387 0.04673 0.05338 0.05712 Eigenvalues --- 0.05878 0.06200 0.06555 0.07142 0.07656 Eigenvalues --- 0.08273 0.09104 0.09210 0.11022 0.12641 Eigenvalues --- 0.13121 0.14287 0.15767 0.15894 0.15968 Eigenvalues --- 0.15996 0.16005 0.16008 0.16052 0.16121 Eigenvalues --- 0.16635 0.17269 0.17903 0.20527 0.21056 Eigenvalues --- 0.21992 0.22258 0.22780 0.22925 0.23515 Eigenvalues --- 0.23833 0.24046 0.24340 0.24601 0.24982 Eigenvalues --- 0.25014 0.25321 0.25970 0.26256 0.28101 Eigenvalues --- 0.29385 0.29913 0.30887 0.31562 0.33003 Eigenvalues --- 0.33261 0.33561 0.34382 0.34451 0.34888 Eigenvalues --- 0.35027 0.35142 0.35254 0.35299 0.35401 Eigenvalues --- 0.35432 0.35499 0.35581 0.35708 0.35902 Eigenvalues --- 0.35963 0.36343 0.37250 0.40245 0.42165 Eigenvalues --- 0.42495 0.43585 0.45791 0.46014 0.46224 Eigenvalues --- 0.46682 0.47787 0.48415 0.48945 0.49461 Eigenvalues --- 0.50503 0.51025 0.52055 0.52348 0.53915 Eigenvalues --- 0.54823 0.55874 0.56936 0.58870 0.61690 Eigenvalues --- 0.65024 0.67351 1.29978 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-8.65647007D-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: 0.37787 0.62213 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 -0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 -0.00000 0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 -0.00000 0.00000 0.00000 2.49502 R9 2.55234 0.00000 0.00000 -0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 -0.00000 0.00000 2.53699 R12 2.74779 -0.00000 -0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 0.00000 2.45647 R14 2.60288 -0.00000 -0.00000 0.00000 -0.00000 2.60288 R15 2.18766 -0.00000 -0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 -0.00000 -0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 0.00000 -0.00000 0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 -0.00000 0.00000 2.93627 R22 2.78295 0.00000 -0.00000 0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 -0.00000 0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 -0.00000 0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 -0.00000 0.00000 2.54359 R27 2.04635 -0.00000 -0.00000 0.00000 0.00000 2.04635 R28 2.75267 0.00000 -0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 -0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00000 0.00000 2.51083 R32 2.79206 0.00000 -0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 -0.00000 -0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 -0.00000 -0.00000 0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 -0.00000 0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 -0.00000 0.00000 -0.00000 2.64612 R39 2.61854 0.00000 0.00000 -0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 -0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 -0.00000 0.00000 2.71821 R45 2.62076 0.00000 0.00000 -0.00000 0.00000 2.62076 R46 2.04899 0.00000 0.00000 -0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 -0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 0.00000 -0.00000 0.00000 0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 0.00000 -0.00000 0.00000 -0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 0.00000 2.27677 A8 1.95007 0.00000 -0.00000 0.00000 -0.00000 1.95007 A9 2.00048 -0.00000 -0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 -0.00000 -0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 -0.00000 -0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 0.00000 0.00000 -0.00000 0.00000 1.88682 A17 1.90259 -0.00000 -0.00000 0.00000 -0.00000 1.90258 A18 1.95965 -0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 0.00000 -0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 -0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 0.00000 -0.00000 -0.00000 -0.00000 1.97799 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3.08463 D55 -2.44611 -0.00000 -0.00001 0.00000 -0.00001 -2.44611 D56 0.53764 0.00000 -0.00000 0.00000 -0.00000 0.53763 D57 1.27400 -0.00000 -0.00001 0.00000 -0.00001 1.27399 D58 -2.02544 -0.00000 -0.00001 0.00000 -0.00000 -2.02545 D59 -0.19238 0.00000 -0.00000 0.00000 -0.00000 -0.19238 D60 -2.54930 0.00000 -0.00000 0.00000 -0.00000 -2.54930 D61 2.32753 0.00000 0.00000 0.00000 0.00000 2.32753 D62 -0.02939 0.00000 0.00000 0.00000 0.00000 -0.02939 D63 3.13785 -0.00000 -0.00000 0.00000 -0.00000 3.13785 D64 -0.20508 0.00000 -0.00000 0.00000 -0.00000 -0.20508 D65 -0.01840 -0.00000 0.00000 -0.00000 -0.00000 -0.01840 D66 2.92186 0.00000 -0.00000 -0.00000 -0.00000 2.92186 D67 -2.82269 0.00000 -0.00000 0.00000 -0.00000 -2.82269 D68 0.53623 0.00000 -0.00000 0.00000 -0.00000 0.53623 D69 0.51590 -0.00000 -0.00000 0.00000 -0.00000 0.51590 D70 -2.40836 -0.00000 -0.00000 0.00000 -0.00000 -2.40836 D71 -0.28212 -0.00000 -0.00000 -0.00000 -0.00000 -0.28212 D72 2.62557 0.00000 0.00000 -0.00000 0.00000 2.62557 D73 2.72193 0.00000 0.00000 0.00000 0.00001 2.72193 D74 -0.25477 0.00000 0.00000 0.00000 0.00000 -0.25477 D75 -0.14304 0.00000 -0.00000 0.00000 -0.00000 -0.14305 D76 2.98585 -0.00000 -0.00001 0.00000 -0.00000 2.98585 D77 1.17346 0.00000 -0.00000 0.00000 -0.00000 1.17346 D78 -1.98083 -0.00000 -0.00000 0.00000 -0.00000 -1.98084 D79 -2.75551 0.00000 -0.00000 0.00000 -0.00000 -2.75551 D80 0.37339 0.00000 -0.00001 0.00000 -0.00000 0.37338 D81 0.01167 -0.00000 0.00000 -0.00000 0.00000 0.01167 D82 -3.13820 0.00000 0.00000 -0.00000 -0.00000 -3.13821 D83 -3.12472 -0.00000 0.00000 0.00000 0.00000 -3.12472 D84 0.00858 0.00000 0.00000 -0.00000 0.00000 0.00859 D85 -3.00744 0.00000 0.00003 0.00000 0.00003 -3.00741 D86 0.13485 0.00000 0.00003 0.00000 0.00003 0.13488 D87 0.14278 0.00000 0.00003 0.00000 0.00003 0.14281 D88 -2.99811 0.00000 0.00003 0.00000 0.00003 -2.99808 D89 -3.13341 -0.00000 0.00000 0.00000 0.00000 -3.13341 D90 0.01836 0.00000 0.00000 0.00000 0.00000 0.01836 D91 0.00748 -0.00000 0.00000 0.00000 0.00000 0.00748 D92 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12393 D93 3.13492 -0.00000 -0.00000 -0.00000 -0.00000 3.13492 D94 -0.00544 0.00000 -0.00000 -0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 -0.00000 -0.00000 -0.00000 -0.00599 D96 3.13684 0.00000 -0.00000 0.00000 -0.00000 3.13684 D97 -0.00384 0.00000 -0.00000 0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 -0.00000 0.00000 -3.14051 D99 3.12770 -0.00000 -0.00000 0.00000 -0.00000 3.12770 D100 -0.00897 -0.00000 -0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14007 -0.00000 0.00000 -0.00000 0.00000 -3.14007 D103 3.13534 -0.00000 -0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 -0.00000 -0.00000 -0.00000 -0.00336 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14003 -0.00000 0.00000 -0.00000 0.00000 -3.14003 D107 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 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 0.000020 0.000004 NO Predicted change in Energy=-3.215338D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582899 5.331202 7.264147 2 9 0 -1.126005 7.964908 3.820232 3 9 0 3.877084 9.621370 3.832047 4 8 0 3.100071 5.639933 4.899424 5 1 0 3.275084 5.388971 3.970582 6 7 0 5.296557 7.400558 0.961290 7 7 0 4.416023 5.999746 2.488756 8 7 0 4.967717 7.072061 3.097029 9 7 0 2.037251 7.549117 8.475043 10 7 0 -0.334696 9.377317 15.478917 11 6 0 4.635391 6.244797 1.209160 12 6 0 5.483606 7.895714 2.170854 13 6 0 4.926132 7.189524 4.545748 14 6 0 3.519085 6.945288 5.055738 15 6 0 2.407026 8.020742 4.910693 16 6 0 1.047493 7.532782 4.565274 17 6 0 0.103308 8.392303 4.139265 18 6 0 0.339746 9.824178 4.264404 19 6 0 1.628850 10.191339 4.201986 20 6 0 2.656117 9.361244 4.347044 21 6 0 3.043501 7.598261 6.287085 22 6 0 2.260654 6.935970 7.350811 23 6 0 0.956801 5.544707 8.846193 24 6 0 1.298778 6.773331 9.341067 25 6 0 0.947368 7.316159 10.666790 26 6 0 0.338580 6.517218 11.643149 27 6 0 0.005142 7.043001 12.881073 28 6 0 0.283822 8.385920 13.160686 29 6 0 0.897037 9.192516 12.196471 30 6 0 1.225096 8.656918 10.960003 31 6 0 -0.058799 8.935572 14.445029 32 1 0 4.306293 5.565846 0.436141 33 1 0 5.967371 8.828061 2.423257 34 1 0 0.817142 6.480070 4.671918 35 1 0 -0.478103 10.459456 4.598609 36 1 0 3.666280 8.391698 6.688356 37 1 0 0.375630 4.764108 9.314530 38 1 0 0.129740 5.471894 11.442276 39 1 0 -0.465046 6.421866 13.635046 40 1 0 1.111155 10.231510 12.420761 41 1 0 1.700090 9.271260 10.204400 42 1 0 5.297147 8.175407 4.815666 43 1 0 5.570581 6.422156 4.984050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112252 0.000000 3 F 5.953834 5.270190 0.000000 4 O 2.826489 4.942659 4.194626 0.000000 5 H 3.703295 5.101729 4.277242 0.977936 0.000000 6 N 7.602598 7.052755 3.897199 4.840791 4.145923 7 N 5.592665 6.028994 3.900135 2.769931 1.967383 8 N 5.643798 6.201101 2.868573 2.964409 2.541829 9 N 2.567460 5.643256 5.407091 4.190420 5.146711 10 N 9.355782 11.770557 12.387422 11.734195 12.703511 11 C 6.842166 6.555163 4.342329 4.042415 3.195047 12 C 6.908971 6.812650 2.884158 4.267890 3.794780 13 C 4.692575 6.144588 2.742945 2.420913 2.509735 14 C 3.351292 4.913548 2.964288 1.379840 1.912909 15 C 3.667636 3.697909 2.426223 2.479655 2.926354 16 C 3.523851 2.337929 3.592549 2.812047 3.148292 17 C 4.617836 1.340022 3.980750 4.139319 4.371341 18 C 5.543530 2.408859 3.569429 5.052777 5.326688 19 C 5.744551 3.562577 2.348675 4.833860 5.081965 20 C 5.089453 4.065924 1.350424 3.788189 4.037796 21 C 2.868373 4.858454 3.288623 2.400802 3.209482 22 C 1.744174 4.999316 4.712315 2.897176 3.853339 23 C 1.714776 5.954472 7.091467 4.492178 5.400951 24 C 2.544417 6.146466 6.716270 4.925184 5.887643 25 C 3.990230 7.182973 7.785303 6.380154 7.346530 26 C 4.704320 8.089428 9.119763 7.339843 8.292423 27 C 6.080249 9.177594 10.174713 8.674901 9.634582 28 C 6.766689 9.455630 10.072804 9.149872 10.118664 29 C 6.301426 8.704085 8.889779 8.409583 9.369488 30 C 4.984753 7.548701 7.666222 7.024838 7.983353 31 C 8.200715 10.722287 11.340056 10.581033 11.550203 32 H 7.354835 6.835015 5.306946 4.623998 3.686048 33 H 7.408497 7.280973 2.642600 4.951462 4.633570 34 H 2.936993 2.589582 4.465020 2.443226 2.779182 35 H 6.136107 2.692288 4.500850 6.010126 6.339609 36 H 3.746818 5.601275 3.116895 3.330628 4.068870 37 H 2.446052 6.533555 8.118547 5.261446 6.111879 38 H 4.425859 8.117116 9.443322 7.187490 8.107174 39 H 6.780264 9.957330 11.188820 9.467448 10.414283 40 H 7.129252 9.171231 9.043707 9.033763 9.976888 41 H 4.917609 7.102885 6.743053 6.579457 7.510876 42 H 5.280170 6.503236 2.252753 3.356008 3.545015 43 H 4.721295 6.969851 3.798686 2.592770 2.713650 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191559 6.625311 6.143147 0.000000 10 N 15.696499 14.238034 13.665319 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431799 12 C 1.320307 2.198975 1.342515 7.193073 14.599738 13 C 3.609721 2.430432 1.454067 4.890226 12.328704 14 C 4.486779 2.878879 2.439497 3.775194 11.375810 15 C 4.932728 3.739822 3.278187 3.614382 11.002031 16 C 5.573216 4.243716 4.211433 4.033136 11.154388 17 C 6.168705 5.200771 5.147016 4.821832 11.390777 18 C 6.430744 5.864746 5.509540 5.078081 11.243659 19 C 5.634061 5.317230 4.700942 5.040550 11.475509 20 C 4.720121 4.224947 3.485167 4.550514 11.526657 21 C 5.786142 4.343543 3.762439 2.408758 9.953242 22 C 7.089325 5.400158 5.043944 1.299906 8.874803 23 C 9.189634 7.251916 7.174479 2.307116 7.768519 24 C 9.305714 7.567682 7.248335 1.377382 6.864560 25 C 10.635755 8.980242 8.574617 2.458834 5.389678 26 C 11.809485 10.034751 9.735139 3.739946 4.831830 27 C 13.046384 11.337747 10.970666 4.878393 3.509033 28 C 13.225873 11.690124 11.177759 5.072475 2.596079 29 C 12.198204 10.808181 10.191496 4.224910 3.510808 30 C 10.868740 9.434225 8.851290 2.839339 4.834512 31 C 14.589288 13.099449 12.550523 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585212 16.197259 33 H 2.150605 3.226506 2.129980 7.328415 14.507515 34 H 5.889077 4.236609 4.478617 4.134645 11.247755 35 H 7.478880 6.949314 6.586816 5.461119 10.934930 36 H 6.036510 4.890827 4.041387 2.560455 9.708409 37 H 10.047041 8.027626 8.066675 3.349925 7.732136 38 H 11.843429 9.940642 9.778021 4.093644 5.635823 39 H 13.956289 12.175500 11.873814 5.844468 3.485906 40 H 12.524031 11.290470 10.572945 4.860203 3.488904 41 H 10.093027 8.809669 8.125798 2.463763 5.654390 42 H 3.931489 3.305207 2.068721 4.940669 12.118877 43 H 4.149091 2.781713 2.084866 5.093279 12.399496 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617349 1.516418 0.000000 15 C 4.671289 4.121613 2.677686 1.553806 0.000000 16 C 5.078919 5.054115 3.893848 2.587368 1.485177 17 C 5.808363 5.750553 4.987137 3.821165 2.457697 18 C 6.371739 5.878880 5.296744 4.361469 2.818461 19 C 5.794091 4.924889 4.472263 3.852107 2.412326 20 C 4.845213 3.857237 3.147828 2.661542 1.475363 21 C 5.491020 4.794367 2.596848 1.472674 1.574181 22 C 6.620950 6.175798 3.877814 2.617460 2.674384 23 C 8.505671 8.401153 6.079050 4.784818 4.870530 24 C 8.805694 8.377618 6.027105 4.829428 4.734180 25 C 10.207649 9.648537 7.301627 6.183460 5.979940 26 C 11.287379 10.867195 8.477661 7.327540 7.201737 27 C 12.582126 12.060244 9.680664 8.578648 8.381645 28 C 12.898044 12.167764 9.858984 8.844916 8.526649 29 C 11.974362 11.100960 8.875762 7.931912 7.532309 30 C 10.607893 9.796096 7.549410 6.561434 6.196437 31 C 14.299088 13.507588 11.220249 10.243109 9.890438 32 H 1.080202 3.134259 4.461995 4.885000 5.445672 33 H 3.149835 1.080281 2.876447 4.058189 4.417597 34 H 5.159950 5.480444 4.171696 2.768437 2.226750 35 H 7.443087 6.928834 6.316725 5.341896 3.790606 36 H 5.964055 4.894538 2.761018 2.186141 2.209845 37 H 9.275507 9.323653 7.023604 5.725047 5.841748 38 H 11.207807 10.977161 8.574249 7.378782 7.371854 39 H 13.433110 12.999477 10.595728 9.473742 9.323065 40 H 12.410243 11.385731 9.264101 8.416707 7.935232 41 H 9.934275 8.985822 6.838225 5.935286 5.485152 42 H 4.143919 2.666088 1.087416 2.175393 2.895816 43 H 3.893049 3.176950 1.093744 2.118358 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636849 3.726710 4.044285 3.615650 2.649894 22 C 3.096314 4.133893 4.643010 4.572931 3.880846 23 C 4.720904 5.567084 6.299796 6.603900 6.139706 24 C 4.842324 5.577540 5.999993 6.180766 5.786184 25 C 6.106181 6.669265 6.902891 7.108077 6.858672 26 C 7.185419 7.738189 8.085906 8.398504 8.166555 27 C 8.395171 8.845872 9.060568 9.374167 9.232095 28 C 8.671341 9.023229 9.011967 9.237258 9.179288 29 C 7.811051 8.135656 7.976669 8.089807 8.045889 30 C 6.495213 6.917434 6.854006 6.941777 6.802583 31 C 10.039983 10.321346 10.227101 10.456818 10.465241 32 H 5.615902 6.274318 6.965808 6.538002 5.694145 33 H 5.520072 6.125505 6.004352 4.883152 3.866477 34 H 1.082884 2.109482 3.402504 3.827953 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380940 4.358139 3.684001 2.728038 37 H 5.538266 6.326241 7.149082 7.560655 7.142143 38 H 7.237588 7.865332 8.396924 8.771675 8.476553 39 H 9.261893 9.714705 10.001618 10.371882 10.229789 40 H 8.306375 8.542928 8.202875 8.235162 8.266147 41 H 5.936997 6.333099 6.118808 6.072940 5.935546 42 H 4.305256 5.242187 5.253395 4.230483 2.932721 43 H 4.676237 5.872496 6.281184 5.509592 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096940 4.721641 3.025051 2.507421 1.400788 27 C 7.281526 5.973490 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209629 4.268497 2.793600 29 C 6.486123 5.516509 4.953225 3.763932 2.421399 30 C 5.124794 4.130413 3.771741 2.484810 1.400264 31 C 8.829763 7.726979 6.623924 5.706902 4.232016 32 H 6.321305 7.339927 9.052542 9.476332 10.909268 33 H 4.999059 6.449849 8.782958 8.594985 9.769448 34 H 2.969140 3.077018 4.280068 4.703076 6.054295 35 H 4.841393 5.243125 6.652494 6.263843 6.981053 36 H 1.085548 2.129266 4.483626 3.906539 4.937327 37 H 4.931063 3.482312 1.080016 2.211309 2.944224 38 H 6.291855 4.839876 2.725615 2.734131 2.161298 39 H 8.227171 6.869160 5.071899 4.655412 3.406643 40 H 6.949097 6.155187 5.896396 4.634514 3.406246 41 H 4.466435 3.729716 4.035394 2.673208 2.145416 42 H 2.752652 4.145293 6.481076 6.199357 7.341290 43 H 3.076890 4.101363 6.080546 6.111891 7.380167 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926646 13.249838 13.639910 12.770321 11.392988 33 H 11.046706 12.169656 12.156916 11.016207 9.767011 34 H 6.987736 8.268401 8.716414 7.998915 6.666716 35 H 8.113800 8.972452 8.842468 7.824554 6.827691 36 H 6.255976 7.319334 7.302884 6.216859 4.927138 37 H 2.915001 4.248628 5.283830 5.309260 4.310817 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149288 1.083499 42 H 8.599506 9.712798 9.737408 8.652847 7.386903 43 H 8.469148 9.681039 9.932953 9.029724 7.719418 31 32 33 34 35 31 C 0.000000 32 H 15.055166 0.000000 33 H 13.448022 4.165316 0.000000 34 H 10.114863 5.563433 6.090518 0.000000 35 H 9.972464 8.010243 6.995552 4.185516 0.000000 36 H 8.621948 6.890954 4.865851 3.979690 5.081198 37 H 6.626602 9.742622 9.760786 4.969236 7.443505 38 H 4.587934 11.772316 11.255421 6.879439 8.490054 39 H 2.672046 14.060922 13.148003 9.054559 9.897449 40 H 2.673183 13.251734 11.202794 8.614193 7.985222 41 H 4.603185 10.767603 8.885511 6.259289 6.130353 42 H 11.044847 5.193441 2.568809 4.792210 6.214298 43 H 11.292356 4.797412 3.536026 4.764028 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605462 2.255820 0.000000 39 H 8.318930 4.703376 2.462612 0.000000 40 H 6.540186 6.331047 4.957273 4.297940 0.000000 41 H 4.123360 4.781264 4.293427 4.957438 2.486198 42 H 2.492685 7.489865 8.827403 10.679852 8.921186 43 H 3.226471 6.963455 8.497907 10.548389 9.471131 41 42 43 41 H 0.000000 42 H 6.571010 0.000000 43 H 7.095784 1.782416 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): 0.3255872 0.0636694 0.0617263 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 2864.6320240385 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000030 0.000023 -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= 36331200. 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 2078 304. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1222 351. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 3 cycles NFock= 3 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 0.000001650 -0.000000419 0.000000005 2 9 -0.000000510 -0.000002190 0.000000437 3 9 -0.000001658 0.000001360 -0.000000185 4 8 0.000001143 0.000000743 -0.000000171 5 1 0.000001207 0.000000910 -0.000000224 6 7 -0.000000575 0.000002460 -0.000000371 7 7 0.000000598 0.000001769 -0.000000291 8 7 -0.000000066 0.000002147 -0.000000362 9 7 0.000000236 -0.000000083 -0.000000036 10 7 -0.000000247 -0.000002128 0.000000302 11 6 0.000000300 0.000001983 -0.000000395 12 6 -0.000000765 0.000002514 -0.000000371 13 6 -0.000000012 0.000002041 -0.000000356 14 6 0.000000275 0.000000979 -0.000000151 15 6 -0.000000486 0.000000145 0.000000082 16 6 -0.000000331 -0.000000702 0.000000068 17 6 -0.000000989 -0.000001190 0.000000212 18 6 -0.000001870 -0.000001219 0.000000341 19 6 -0.000002406 -0.000000295 0.000000181 20 6 -0.000001577 0.000000514 0.000000046 21 6 -0.000000072 0.000000648 -0.000000117 22 6 0.000000470 0.000000023 -0.000000015 23 6 0.000001654 -0.000000983 0.000000027 24 6 0.000000880 -0.000000730 0.000000043 25 6 0.000000631 -0.000000999 0.000000131 26 6 0.000001271 -0.000001520 0.000000193 27 6 0.000001038 -0.000001899 0.000000174 28 6 0.000000200 -0.000001612 0.000000148 29 6 -0.000000435 -0.000001039 0.000000125 30 6 -0.000000237 -0.000000781 0.000000135 31 6 -0.000000155 -0.000001732 0.000000625 32 1 0.000000667 0.000001766 -0.000000326 33 1 -0.000001396 0.000002860 -0.000000400 34 1 0.000000534 -0.000000907 0.000000125 35 1 -0.000002228 -0.000001834 0.000000396 36 1 -0.000000586 0.000001077 -0.000000153 37 1 0.000002292 -0.000001354 0.000000098 38 1 0.000002011 -0.000001600 0.000000143 39 1 0.000001578 -0.000002122 0.000000282 40 1 -0.000001200 -0.000000941 0.000000253 41 1 -0.000000779 -0.000000471 0.000000127 42 1 -0.000000659 0.000002321 -0.000000336 43 1 0.000000602 0.000002490 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002860 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 0.000000284 RMS 0.000000049 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 92 DE= -4.77D-11 DEPred=-3.22D-11 R= 1.49D+00 Trust test= 1.49D+00 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00224 0.00229 0.00399 0.01046 0.01142 Eigenvalues --- 0.01324 0.01534 0.01586 0.01750 0.01796 Eigenvalues --- 0.01806 0.01894 0.01911 0.02044 0.02086 Eigenvalues --- 0.02100 0.02146 0.02152 0.02183 0.02190 Eigenvalues --- 0.02205 0.02219 0.02247 0.02363 0.02404 Eigenvalues --- 0.02512 0.02524 0.02562 0.02585 0.02648 Eigenvalues --- 0.03165 0.03403 0.04690 0.05333 0.05715 Eigenvalues --- 0.05883 0.06118 0.06543 0.07125 0.07634 Eigenvalues --- 0.08267 0.09089 0.09191 0.10989 0.12698 Eigenvalues --- 0.13038 0.14065 0.15769 0.15890 0.15967 Eigenvalues --- 0.15996 0.16005 0.16008 0.16048 0.16125 Eigenvalues --- 0.16632 0.17307 0.17892 0.20533 0.21033 Eigenvalues --- 0.21988 0.22237 0.22760 0.22923 0.23523 Eigenvalues --- 0.23841 0.24022 0.24355 0.24600 0.24967 Eigenvalues --- 0.25015 0.25314 0.25959 0.26244 0.28108 Eigenvalues --- 0.29455 0.29895 0.30854 0.31612 0.33015 Eigenvalues --- 0.33257 0.33576 0.34385 0.34444 0.34881 Eigenvalues --- 0.35027 0.35142 0.35258 0.35300 0.35401 Eigenvalues --- 0.35432 0.35500 0.35583 0.35710 0.35902 Eigenvalues --- 0.35961 0.36338 0.37224 0.40200 0.42151 Eigenvalues --- 0.42495 0.43580 0.45790 0.46018 0.46168 Eigenvalues --- 0.46695 0.47780 0.48431 0.48941 0.49353 Eigenvalues --- 0.50300 0.51038 0.52057 0.52364 0.53759 Eigenvalues --- 0.54787 0.55807 0.56952 0.58842 0.61583 Eigenvalues --- 0.65008 0.67384 1.29974 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-3.86553864D-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= 2.23596143D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 -0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 -0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 -0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 -0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04093 -0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 -0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 -0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90259 A18 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01183 A23 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10532 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.489498D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582916 5.331195 7.264151 2 9 0 -1.126013 7.964885 3.820251 3 9 0 3.877064 9.621372 3.832030 4 8 0 3.100083 5.639932 4.899424 5 1 0 3.275094 5.388971 3.970582 6 7 0 5.296561 7.400564 0.961286 7 7 0 4.416024 5.999755 2.488754 8 7 0 4.967719 7.072070 3.097026 9 7 0 2.037254 7.549117 8.475042 10 7 0 -0.334699 9.377326 15.478911 11 6 0 4.635394 6.244803 1.209157 12 6 0 5.483610 7.895721 2.170850 13 6 0 4.926134 7.189536 4.545744 14 6 0 3.519088 6.945289 5.055736 15 6 0 2.407024 8.020737 4.910694 16 6 0 1.047491 7.532769 4.565280 17 6 0 0.103299 8.392286 4.139278 18 6 0 0.339729 9.824163 4.264418 19 6 0 1.628831 10.191328 4.201993 20 6 0 2.656105 9.361241 4.347041 21 6 0 3.043504 7.598261 6.287084 22 6 0 2.260661 6.935968 7.350812 23 6 0 0.956814 5.544701 8.846197 24 6 0 1.298784 6.773329 9.341067 25 6 0 0.947370 7.316160 10.666788 26 6 0 0.338536 6.517233 11.643131 27 6 0 0.005097 7.043019 12.881054 28 6 0 0.283821 8.385925 13.160682 29 6 0 0.897081 9.192507 12.196483 30 6 0 1.225140 8.656906 10.960016 31 6 0 -0.058801 8.935579 14.445024 32 1 0 4.306295 5.565852 0.436140 33 1 0 5.967376 8.828068 2.423252 34 1 0 0.817147 6.480056 4.671923 35 1 0 -0.478121 10.459435 4.598631 36 1 0 3.666279 8.391701 6.688354 37 1 0 0.375650 4.764099 9.314535 38 1 0 0.129658 5.471919 11.442246 39 1 0 -0.465127 6.421894 13.635014 40 1 0 1.111232 10.231491 12.420785 41 1 0 1.700168 9.271237 10.204426 42 1 0 5.297139 8.175423 4.815659 43 1 0 5.570589 6.422175 4.984049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112247 0.000000 3 F 5.953838 5.270187 0.000000 4 O 2.826490 4.942662 4.194627 0.000000 5 H 3.703296 5.101732 4.277239 0.977936 0.000000 6 N 7.602602 7.052772 3.897195 4.840793 4.145925 7 N 5.592665 6.028997 3.900126 2.769929 1.967382 8 N 5.643800 6.201108 2.868571 2.964410 2.541831 9 N 2.567461 5.643244 5.407098 4.190422 5.146711 10 N 9.355784 11.770537 12.387427 11.734197 12.703512 11 C 6.842167 6.555173 4.342320 4.042415 3.195048 12 C 6.908975 6.812666 2.884160 4.267893 3.794783 13 C 4.692576 6.144590 2.742948 2.420914 2.509737 14 C 3.351292 4.913549 2.964291 1.379840 1.912908 15 C 3.667636 3.697910 2.426224 2.479655 2.926353 16 C 3.523850 2.337929 3.592547 2.812049 3.148293 17 C 4.617832 1.340022 3.980748 4.139322 4.371343 18 C 5.543525 2.408859 3.569429 5.052779 5.326690 19 C 5.744546 3.562575 2.348675 4.833860 5.081964 20 C 5.089453 4.065924 1.350424 3.788190 4.037795 21 C 2.868373 4.858451 3.288630 2.400803 3.209482 22 C 1.744174 4.999310 4.712322 2.897178 3.853339 23 C 1.714776 5.954459 7.091471 4.492180 5.400953 24 C 2.544417 6.146451 6.716276 4.925186 5.887644 25 C 3.990230 7.182954 7.785308 6.380156 7.346532 26 C 4.704321 8.089380 9.119767 7.339849 8.292428 27 C 6.080250 9.177549 10.174717 8.674906 9.634587 28 C 6.766690 9.455611 10.072809 9.149874 10.118665 29 C 6.301427 8.704093 8.889786 8.409582 9.369486 30 C 4.984754 7.548713 7.666230 7.024836 7.983352 31 C 8.200717 10.722267 11.340061 10.581036 11.550205 32 H 7.354835 6.835023 5.306934 4.623997 3.686047 33 H 7.408503 7.280993 2.642611 4.951466 4.633573 34 H 2.936993 2.589582 4.465017 2.443228 2.779181 35 H 6.136099 2.692289 4.500851 6.010127 6.339611 36 H 3.746818 5.601273 3.116907 3.330628 4.068870 37 H 2.446051 6.533543 8.118551 5.261447 6.111880 38 H 4.425860 8.117044 9.443325 7.187501 8.107183 39 H 6.780265 9.957267 11.188823 9.467455 10.414289 40 H 7.129253 9.171258 9.043715 9.033759 9.976885 41 H 4.917610 7.102925 6.743063 6.579452 7.510872 42 H 5.280171 6.503234 2.252756 3.356008 3.545016 43 H 4.721297 6.969854 3.798688 2.592772 2.713655 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191561 6.625309 6.143147 0.000000 10 N 15.696500 14.238032 13.665318 7.617263 0.000000 11 C 1.354387 1.321188 2.087788 7.825896 15.431798 12 C 1.320307 2.198975 1.342515 7.193077 14.599739 13 C 3.609721 2.430432 1.454067 4.890226 12.328703 14 C 4.486781 2.878876 2.439498 3.775195 11.375810 15 C 4.932733 3.739819 3.278188 3.614379 11.002027 16 C 5.573225 4.243714 4.211437 4.033131 11.154380 17 C 6.168720 5.200773 5.147023 4.821822 11.390761 18 C 6.430761 5.864748 5.509547 5.078068 11.243637 19 C 5.634074 5.317229 4.700946 5.040539 11.475493 20 C 4.720127 4.224943 3.485169 4.550512 11.526651 21 C 5.786145 4.343541 3.762440 2.408758 9.953241 22 C 7.089328 5.400157 5.043945 1.299906 8.874803 23 C 9.189638 7.251916 7.174481 2.307116 7.768521 24 C 9.305717 7.567682 7.248336 1.377382 6.864561 25 C 10.635758 8.980241 8.574619 2.458834 5.389679 26 C 11.809492 10.034756 9.735147 3.739948 4.831830 27 C 13.046389 11.337750 10.970673 4.878394 3.509033 28 C 13.225875 11.690123 11.177759 5.072475 2.596079 29 C 12.198201 10.808175 10.191490 4.224908 3.510809 30 C 10.868738 9.434219 8.851284 2.839335 4.834513 31 C 14.589289 13.099448 12.550523 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585211 16.197257 33 H 2.150605 3.226506 2.129979 7.328420 14.507518 34 H 5.889084 4.236607 4.478619 4.134643 11.247752 35 H 7.478898 6.949316 6.586822 5.461101 10.934900 36 H 6.036512 4.890825 4.041387 2.560455 9.708408 37 H 10.047044 8.027626 8.066676 3.349926 7.732140 38 H 11.843440 9.940653 9.778037 4.093650 5.635823 39 H 13.956296 12.175506 11.873825 5.844471 3.485907 40 H 12.524026 11.290460 10.572933 4.860199 3.488904 41 H 10.093022 8.809658 8.125784 2.463756 5.654391 42 H 3.931488 3.305206 2.068721 4.940668 12.118874 43 H 4.149091 2.781719 2.084867 5.093279 12.399495 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539607 0.000000 14 C 4.066078 3.617352 1.516418 0.000000 15 C 4.671289 4.121621 2.677685 1.553806 0.000000 16 C 5.078923 5.054125 3.893849 2.587368 1.485178 17 C 5.808371 5.750568 4.987139 3.821166 2.457698 18 C 6.371748 5.878897 5.296745 4.361470 2.818461 19 C 5.794096 4.924904 4.472262 3.852106 2.412324 20 C 4.845212 3.857246 3.147827 2.661543 1.475363 21 C 5.491020 4.794370 2.596847 1.472675 1.574180 22 C 6.620950 6.175802 3.877814 2.617460 2.674383 23 C 8.505672 8.401157 6.079052 4.784818 4.870528 24 C 8.805695 8.377622 6.027107 4.829429 4.734177 25 C 10.207649 9.648540 7.301628 6.183461 5.979937 26 C 11.287383 10.867205 8.477673 7.327545 7.201728 27 C 12.582129 12.060252 9.680674 8.578653 8.381636 28 C 12.898044 12.167766 9.858984 8.844916 8.526645 29 C 11.974359 11.100956 8.875751 7.931909 7.532310 30 C 10.607890 9.796092 7.549398 6.561429 6.196440 31 C 14.299088 13.507590 11.220249 10.243109 9.890434 32 H 1.080202 3.134259 4.461995 4.884999 5.445670 33 H 3.149835 1.080281 2.876447 4.058194 4.417608 34 H 5.159951 5.480452 4.171697 2.768437 2.226751 35 H 7.443096 6.928851 6.316724 5.341895 3.790606 36 H 5.964055 4.894541 2.761016 2.186142 2.209845 37 H 9.275509 9.323656 7.023604 5.725048 5.841746 38 H 11.207815 10.977177 8.574271 7.378792 7.371841 39 H 13.433115 12.999488 10.595744 9.473749 9.323053 40 H 12.410237 11.385723 9.264083 8.416700 7.935237 41 H 9.934270 8.985813 6.838203 5.935277 5.485162 42 H 4.143918 2.666087 1.087416 2.175392 2.895812 43 H 3.893053 3.176947 1.093744 2.118359 3.545268 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745518 2.359604 1.341823 0.000000 20 C 2.445112 2.738404 2.363624 1.328674 0.000000 21 C 2.636848 3.726707 4.044281 3.615646 2.649895 22 C 3.096311 4.133887 4.643003 4.572924 3.880845 23 C 4.720899 5.567073 6.299784 6.603890 6.139704 24 C 4.842318 5.577527 5.999978 6.180754 5.786181 25 C 6.106173 6.669249 6.902872 7.108062 6.858668 26 C 7.185396 7.738150 8.085864 8.398474 8.166543 27 C 8.395150 8.845836 9.060527 9.374137 9.232083 28 C 8.671333 9.023213 9.011946 9.237242 9.179283 29 C 7.811057 8.135662 7.976671 8.089806 8.045891 30 C 6.495222 6.917444 6.854012 6.941779 6.802587 31 C 10.039976 10.321330 10.227079 10.456801 10.465236 32 H 5.615903 6.274323 6.965814 6.538004 5.694142 33 H 5.520086 6.125525 6.004374 4.883172 3.866492 34 H 1.082884 2.109482 3.402505 3.827951 3.433444 35 H 3.300602 2.195942 1.088185 2.160659 3.330570 36 H 3.478974 4.380938 4.358136 3.683998 2.728041 37 H 5.538261 6.326231 7.149071 7.560646 7.142142 38 H 7.237554 7.865276 8.396866 8.771636 8.476537 39 H 9.261865 9.714656 10.001564 10.371845 10.229774 40 H 8.306391 8.542948 8.202893 8.235172 8.266154 41 H 5.937022 6.333132 6.118841 6.072961 5.935560 42 H 4.305253 5.242184 5.253392 4.230478 2.932717 43 H 4.676238 5.872498 6.281185 5.509590 4.187852 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540218 1.475023 0.000000 26 C 6.096943 4.721643 3.025050 2.507421 1.400789 27 C 7.281528 5.973492 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209631 4.268498 2.793601 29 C 6.486119 5.516507 4.953228 3.763932 2.421399 30 C 5.124790 4.130411 3.771744 2.484810 1.400264 31 C 8.829763 7.726979 6.623926 5.706903 4.232017 32 H 6.321303 7.339927 9.052543 9.476331 10.909268 33 H 4.999065 6.449854 8.782963 8.594991 9.769453 34 H 2.969140 3.077017 4.280065 4.703072 6.054291 35 H 4.841387 5.243114 6.652478 6.263822 6.981027 36 H 1.085548 2.129266 4.483625 3.906539 4.937327 37 H 4.931063 3.482312 1.080016 2.211309 2.944226 38 H 6.291862 4.839881 2.725611 2.734132 2.161299 39 H 8.227174 6.869162 5.071898 4.655413 3.406644 40 H 6.949091 6.155184 5.896399 4.634514 3.406246 41 H 4.466427 3.729712 4.035397 2.673208 2.145416 42 H 2.752650 4.145292 6.481077 6.199357 7.341290 43 H 3.076888 4.101362 6.080548 6.111893 7.380169 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399742 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926647 13.249838 13.639908 12.770319 11.392985 33 H 11.046718 12.169667 12.156920 11.016204 9.767008 34 H 6.987718 8.268384 8.716411 7.998924 6.666728 35 H 8.113746 8.972398 8.842439 7.824554 6.827696 36 H 6.255983 7.319339 7.302882 6.216851 4.927128 37 H 2.914999 4.248628 5.283834 5.309266 4.310823 38 H 1.084742 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149288 1.083499 42 H 8.599518 9.712808 9.737406 8.652834 7.386889 43 H 8.469167 9.681055 9.932954 9.029708 7.719400 31 32 33 34 35 31 C 0.000000 32 H 15.055164 0.000000 33 H 13.448025 4.165316 0.000000 34 H 10.114860 5.563432 6.090529 0.000000 35 H 9.972433 8.010251 6.995574 4.185517 0.000000 36 H 8.621946 6.890953 4.865856 3.979691 5.081193 37 H 6.626607 9.742622 9.760791 4.969233 7.443490 38 H 4.587934 11.772319 11.255440 6.879408 8.489981 39 H 2.672046 14.060923 13.148018 9.054535 9.897379 40 H 2.673184 13.251730 11.202785 8.614210 7.985242 41 H 4.603185 10.767599 8.885501 6.259314 6.130391 42 H 11.044845 5.193441 2.568808 4.792209 6.214293 43 H 11.292355 4.797417 3.536020 4.764031 7.282507 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605475 2.255809 0.000000 39 H 8.318938 4.703374 2.462611 0.000000 40 H 6.540172 6.331054 4.957273 4.297940 0.000000 41 H 4.123341 4.781271 4.293427 4.957438 2.486198 42 H 2.492683 7.489865 8.827426 10.679868 8.921164 43 H 3.226466 6.963457 8.497943 10.548415 9.471103 41 42 43 41 H 0.000000 42 H 6.570983 0.000000 43 H 7.095749 1.782416 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): 0.3255873 0.0636694 0.0617264 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 2864.6320996722 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000039 -0.000030 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1507. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1665 526. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1795 1303. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001621 -0.000000392 -0.000000079 2 9 -0.000000775 -0.000002258 0.000000336 3 9 -0.000001947 0.000001288 -0.000000007 4 8 0.000001092 0.000000771 -0.000000129 5 1 0.000001236 0.000000888 -0.000000248 6 7 -0.000000502 0.000002441 -0.000000387 7 7 0.000000611 0.000001705 -0.000000389 8 7 -0.000000070 0.000002130 -0.000000325 9 7 0.000000172 -0.000000300 0.000000078 10 7 -0.000000264 -0.000002093 0.000000374 11 6 0.000000217 0.000001945 -0.000000183 12 6 -0.000000841 0.000002593 -0.000000381 13 6 -0.000000018 0.000002046 -0.000000360 14 6 0.000000311 0.000001205 -0.000000219 15 6 -0.000000619 0.000000274 -0.000000231 16 6 -0.000000156 -0.000000683 0.000000200 17 6 -0.000000846 -0.000001438 0.000000373 18 6 -0.000001866 -0.000001382 0.000000252 19 6 -0.000001789 -0.000000058 0.000000073 20 6 -0.000001604 0.000000344 0.000000018 21 6 -0.000000077 0.000000557 -0.000000013 22 6 0.000000571 0.000000123 -0.000000080 23 6 0.000001723 -0.000000774 0.000000122 24 6 0.000000789 -0.000000708 0.000000134 25 6 0.000000632 -0.000001017 0.000000180 26 6 0.000001433 -0.000001355 0.000000011 27 6 0.000001148 -0.000001720 0.000000270 28 6 0.000000172 -0.000001648 0.000000174 29 6 -0.000000558 -0.000001081 0.000000188 30 6 -0.000000357 -0.000001013 0.000000100 31 6 -0.000000080 -0.000001864 0.000000344 32 1 0.000000697 0.000001785 -0.000000363 33 1 -0.000001416 0.000002905 -0.000000401 34 1 0.000000523 -0.000000843 0.000000103 35 1 -0.000002415 -0.000001675 0.000000474 36 1 -0.000000590 0.000001114 -0.000000163 37 1 0.000002278 -0.000001381 0.000000119 38 1 0.000002066 -0.000001650 0.000000191 39 1 0.000001646 -0.000002145 0.000000298 40 1 -0.000001266 -0.000000933 0.000000227 41 1 -0.000000853 -0.000000428 0.000000117 42 1 -0.000000645 0.000002280 -0.000000346 43 1 0.000000614 0.000002444 -0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002905 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 0.000000290 RMS 0.000000075 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 93 DE= 3.14D-11 DEPred=-1.49D-11 R=-2.11D+00 Trust test=-2.11D+00 RLast= 9.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00138 0.00242 0.00447 0.01073 0.01143 Eigenvalues --- 0.01345 0.01541 0.01587 0.01753 0.01796 Eigenvalues --- 0.01806 0.01899 0.01912 0.02046 0.02087 Eigenvalues --- 0.02100 0.02146 0.02152 0.02183 0.02190 Eigenvalues --- 0.02205 0.02219 0.02250 0.02363 0.02413 Eigenvalues --- 0.02511 0.02522 0.02563 0.02584 0.02647 Eigenvalues --- 0.03163 0.03404 0.04665 0.05340 0.05720 Eigenvalues --- 0.05882 0.06189 0.06556 0.07136 0.07660 Eigenvalues --- 0.08285 0.09090 0.09201 0.11006 0.12655 Eigenvalues --- 0.13130 0.14179 0.15764 0.15891 0.15967 Eigenvalues --- 0.15996 0.16006 0.16008 0.16055 0.16124 Eigenvalues --- 0.16612 0.17290 0.17903 0.20535 0.21069 Eigenvalues --- 0.21993 0.22241 0.22790 0.22921 0.23523 Eigenvalues --- 0.23839 0.24059 0.24357 0.24607 0.24987 Eigenvalues --- 0.25020 0.25334 0.25978 0.26251 0.28164 Eigenvalues --- 0.29446 0.29894 0.30932 0.31640 0.32990 Eigenvalues --- 0.33239 0.33529 0.34387 0.34447 0.34911 Eigenvalues --- 0.35031 0.35144 0.35257 0.35300 0.35402 Eigenvalues --- 0.35432 0.35503 0.35586 0.35710 0.35903 Eigenvalues --- 0.35965 0.36345 0.37211 0.40232 0.42154 Eigenvalues --- 0.42495 0.43631 0.45792 0.46097 0.46313 Eigenvalues --- 0.46740 0.47782 0.48446 0.48975 0.49460 Eigenvalues --- 0.50388 0.51072 0.52051 0.52357 0.53853 Eigenvalues --- 0.54829 0.55803 0.56953 0.58906 0.61585 Eigenvalues --- 0.65013 0.67362 1.29980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.18194103D-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: 0.34211 0.65789 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 -0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 -0.00000 0.00000 2.53699 R12 2.74779 -0.00000 -0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 0.00000 0.00000 -0.00000 0.00000 2.45647 R14 2.60288 -0.00000 -0.00000 -0.00000 -0.00000 2.60288 R15 2.18766 0.00000 -0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 -0.00000 -0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 -0.00000 -0.00000 0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 0.00000 -0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 -0.00000 0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 -0.00000 0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 -0.00000 -0.00000 0.00000 0.00000 2.04635 R28 2.75267 0.00000 -0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 -0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 0.00000 0.00000 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3.08463 D55 -2.44611 -0.00000 -0.00001 -0.00000 -0.00001 -2.44611 D56 0.53764 0.00000 -0.00000 -0.00000 -0.00000 0.53763 D57 1.27400 -0.00000 -0.00001 -0.00000 -0.00001 1.27400 D58 -2.02544 -0.00000 -0.00000 -0.00000 -0.00000 -2.02545 D59 -0.19238 0.00000 -0.00000 -0.00000 -0.00000 -0.19238 D60 -2.54930 0.00000 -0.00000 -0.00000 -0.00000 -2.54930 D61 2.32753 0.00000 0.00000 -0.00000 0.00000 2.32753 D62 -0.02939 0.00000 0.00000 -0.00000 0.00000 -0.02939 D63 3.13785 -0.00000 -0.00000 -0.00000 -0.00000 3.13785 D64 -0.20508 0.00000 -0.00000 -0.00000 -0.00000 -0.20508 D65 -0.01840 0.00000 -0.00000 -0.00000 -0.00000 -0.01840 D66 2.92186 0.00000 -0.00000 -0.00000 -0.00000 2.92186 D67 -2.82269 0.00000 -0.00000 0.00000 -0.00000 -2.82269 D68 0.53623 0.00000 -0.00000 0.00000 -0.00000 0.53623 D69 0.51590 -0.00000 -0.00000 0.00000 -0.00000 0.51590 D70 -2.40836 -0.00000 -0.00000 0.00000 -0.00000 -2.40836 D71 -0.28212 -0.00000 -0.00000 -0.00000 -0.00000 -0.28212 D72 2.62557 0.00000 0.00000 -0.00000 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D91 0.00748 -0.00000 0.00000 0.00000 0.00000 0.00748 D92 -3.12394 0.00000 0.00000 0.00000 0.00000 -3.12393 D93 3.13492 -0.00000 -0.00000 -0.00000 -0.00000 3.13492 D94 -0.00544 0.00000 -0.00000 -0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 -0.00000 -0.00000 -0.00000 -0.00599 D96 3.13684 0.00000 -0.00000 -0.00000 -0.00000 3.13684 D97 -0.00384 0.00000 -0.00000 0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 -0.00000 0.00000 -3.14051 D99 3.12770 -0.00000 -0.00000 0.00000 -0.00000 3.12770 D100 -0.00897 -0.00000 -0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14007 -0.00000 0.00000 -0.00000 0.00000 -3.14007 D103 3.13535 -0.00000 -0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 -0.00000 -0.00000 -0.00000 -0.00336 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 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 0.000018 0.000004 NO Predicted change in Energy=-3.250720D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582905 5.331199 7.264149 2 9 0 -1.126007 7.964899 3.820237 3 9 0 3.877077 9.621371 3.832043 4 8 0 3.100075 5.639932 4.899424 5 1 0 3.275087 5.388971 3.970582 6 7 0 5.296557 7.400562 0.961289 7 7 0 4.416023 5.999749 2.488755 8 7 0 4.967718 7.072065 3.097028 9 7 0 2.037252 7.549117 8.475043 10 7 0 -0.334697 9.377321 15.478915 11 6 0 4.635391 6.244800 1.209159 12 6 0 5.483606 7.895718 2.170852 13 6 0 4.926133 7.189528 4.545746 14 6 0 3.519086 6.945288 5.055737 15 6 0 2.407026 8.020740 4.910693 16 6 0 1.047493 7.532777 4.565276 17 6 0 0.103305 8.392296 4.139269 18 6 0 0.339740 9.824172 4.264409 19 6 0 1.628844 10.191335 4.201989 20 6 0 2.656113 9.361243 4.347044 21 6 0 3.043502 7.598260 6.287085 22 6 0 2.260657 6.935969 7.350811 23 6 0 0.956805 5.544705 8.846195 24 6 0 1.298780 6.773330 9.341067 25 6 0 0.947369 7.316160 10.666789 26 6 0 0.338564 6.517224 11.643143 27 6 0 0.005126 7.043008 12.881066 28 6 0 0.283822 8.385922 13.160685 29 6 0 0.897053 9.192513 12.196475 30 6 0 1.225112 8.656914 10.960008 31 6 0 -0.058800 8.935575 14.445027 32 1 0 4.306293 5.565849 0.436140 33 1 0 5.967371 8.828065 2.423255 34 1 0 0.817144 6.480064 4.671920 35 1 0 -0.478109 10.459448 4.598616 36 1 0 3.666280 8.391699 6.688356 37 1 0 0.375637 4.764105 9.314532 38 1 0 0.129711 5.471903 11.442265 39 1 0 -0.465075 6.421876 13.635035 40 1 0 1.111183 10.231503 12.420769 41 1 0 1.700118 9.271252 10.204409 42 1 0 5.297145 8.175412 4.815664 43 1 0 5.570584 6.422162 4.984049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112250 0.000000 3 F 5.953835 5.270189 0.000000 4 O 2.826489 4.942660 4.194627 0.000000 5 H 3.703296 5.101729 4.277242 0.977936 0.000000 6 N 7.602599 7.052758 3.897198 4.840791 4.145924 7 N 5.592665 6.028993 3.900133 2.769930 1.967383 8 N 5.643798 6.201102 2.868572 2.964410 2.541830 9 N 2.567460 5.643252 5.407092 4.190421 5.146711 10 N 9.355783 11.770551 12.387422 11.734196 12.703511 11 C 6.842166 6.555165 4.342326 4.042415 3.195048 12 C 6.908972 6.812653 2.884159 4.267891 3.794781 13 C 4.692576 6.144588 2.742946 2.420914 2.509735 14 C 3.351292 4.913549 2.964289 1.379840 1.912909 15 C 3.667636 3.697909 2.426224 2.479655 2.926354 16 C 3.523851 2.337929 3.592549 2.812048 3.148292 17 C 4.617835 1.340022 3.980750 4.139320 4.371341 18 C 5.543528 2.408859 3.569429 5.052777 5.326688 19 C 5.744549 3.562576 2.348675 4.833860 5.081965 20 C 5.089453 4.065924 1.350424 3.788190 4.037796 21 C 2.868373 4.858453 3.288625 2.400802 3.209482 22 C 1.744174 4.999314 4.712317 2.897177 3.853339 23 C 1.714776 5.954468 7.091468 4.492179 5.400952 24 C 2.544417 6.146461 6.716271 4.925185 5.887644 25 C 3.990230 7.182967 7.785303 6.380155 7.346531 26 C 4.704320 8.089412 9.119764 7.339845 8.292425 27 C 6.080250 9.177579 10.174713 8.674903 9.634584 28 C 6.766689 9.455624 10.072804 9.149873 10.118664 29 C 6.301427 8.704089 8.889780 8.409583 9.369487 30 C 4.984753 7.548706 7.666223 7.024837 7.983353 31 C 8.200716 10.722281 11.340056 10.581035 11.550204 32 H 7.354835 6.835015 5.306943 4.623997 3.686048 33 H 7.408499 7.280977 2.642602 4.951463 4.633571 34 H 2.936994 2.589582 4.465019 2.443226 2.779181 35 H 6.136104 2.692289 4.500851 6.010126 6.339609 36 H 3.746818 5.601274 3.116898 3.330628 4.068870 37 H 2.446051 6.533552 8.118548 5.261446 6.111880 38 H 4.425860 8.117091 9.443322 7.187494 8.107177 39 H 6.780264 9.957309 11.188820 9.467451 10.414286 40 H 7.129252 9.171241 9.043708 9.033762 9.976887 41 H 4.917609 7.102900 6.743055 6.579455 7.510874 42 H 5.280171 6.503235 2.252753 3.356008 3.545015 43 H 4.721296 6.969851 3.798687 2.592771 2.713651 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191559 6.625310 6.143147 0.000000 10 N 15.696499 14.238033 13.665318 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431799 12 C 1.320307 2.198975 1.342515 7.193074 14.599738 13 C 3.609721 2.430432 1.454067 4.890226 12.328704 14 C 4.486779 2.878878 2.439497 3.775195 11.375810 15 C 4.932729 3.739821 3.278187 3.614381 11.002030 16 C 5.573217 4.243715 4.211434 4.033134 11.154385 17 C 6.168708 5.200771 5.147017 4.821829 11.390772 18 C 6.430748 5.864746 5.509541 5.078077 11.243651 19 C 5.634064 5.317230 4.700943 5.040546 11.475503 20 C 4.720122 4.224945 3.485167 4.550513 11.526654 21 C 5.786142 4.343543 3.762439 2.408758 9.953242 22 C 7.089325 5.400158 5.043944 1.299906 8.874803 23 C 9.189635 7.251917 7.174480 2.307116 7.768520 24 C 9.305714 7.567682 7.248335 1.377382 6.864561 25 C 10.635756 8.980242 8.574618 2.458834 5.389679 26 C 11.809487 10.034753 9.735142 3.739947 4.831830 27 C 13.046386 11.337748 10.970668 4.878393 3.509033 28 C 13.225873 11.690124 11.177759 5.072475 2.596079 29 C 12.198202 10.808178 10.191494 4.224909 3.510808 30 C 10.868738 9.434223 8.851288 2.839337 4.834513 31 C 14.589288 13.099449 12.550523 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585211 16.197258 33 H 2.150605 3.226506 2.129980 7.328416 14.507515 34 H 5.889078 4.236608 4.478617 4.134644 11.247754 35 H 7.478884 6.949314 6.586817 5.461113 10.934920 36 H 6.036510 4.890827 4.041387 2.560455 9.708409 37 H 10.047042 8.027626 8.066675 3.349925 7.732138 38 H 11.843433 9.940646 9.778027 4.093646 5.635823 39 H 13.956291 12.175503 11.873818 5.844469 3.485907 40 H 12.524028 11.290466 10.572940 4.860202 3.488904 41 H 10.093024 8.809665 8.125792 2.463760 5.654390 42 H 3.931488 3.305206 2.068721 4.940668 12.118876 43 H 4.149091 2.781715 2.084867 5.093280 12.399497 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617350 1.516418 0.000000 15 C 4.671288 4.121615 2.677686 1.553806 0.000000 16 C 5.078919 5.054117 3.893848 2.587368 1.485177 17 C 5.808364 5.750556 4.987138 3.821166 2.457697 18 C 6.371740 5.878884 5.296744 4.361470 2.818461 19 C 5.794092 4.924893 4.472263 3.852107 2.412325 20 C 4.845212 3.857239 3.147828 2.661543 1.475363 21 C 5.491020 4.794367 2.596848 1.472674 1.574181 22 C 6.620950 6.175799 3.877814 2.617460 2.674383 23 C 8.505671 8.401154 6.079051 4.784818 4.870529 24 C 8.805694 8.377619 6.027106 4.829428 4.734178 25 C 10.207649 9.648538 7.301628 6.183460 5.979939 26 C 11.287381 10.867198 8.477666 7.327542 7.201734 27 C 12.582127 12.060246 9.680668 8.578650 8.381642 28 C 12.898044 12.167764 9.858985 8.844916 8.526647 29 C 11.974360 11.100957 8.875758 7.931911 7.532309 30 C 10.607891 9.796094 7.549406 6.561432 6.196438 31 C 14.299088 13.507588 11.220250 10.243109 9.890437 32 H 1.080202 3.134259 4.461995 4.885000 5.445671 33 H 3.149835 1.080281 2.876447 4.058191 4.417599 34 H 5.159949 5.480446 4.171696 2.768437 2.226750 35 H 7.443088 6.928838 6.316724 5.341896 3.790606 36 H 5.964055 4.894539 2.761018 2.186141 2.209845 37 H 9.275508 9.323654 7.023604 5.725048 5.841747 38 H 11.207810 10.977166 8.574257 7.378785 7.371849 39 H 13.433112 12.999481 10.595734 9.473745 9.323060 40 H 12.410240 11.385727 9.264095 8.416704 7.935233 41 H 9.934273 8.985818 6.838217 5.935282 5.485155 42 H 4.143919 2.666088 1.087416 2.175393 2.895815 43 H 3.893050 3.176949 1.093744 2.118358 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745519 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328674 0.000000 21 C 2.636848 3.726709 4.044284 3.615649 2.649894 22 C 3.096313 4.133891 4.643008 4.572929 3.880845 23 C 4.720903 5.567081 6.299792 6.603897 6.139704 24 C 4.842322 5.577536 5.999988 6.180762 5.786183 25 C 6.106178 6.669260 6.902884 7.108072 6.858670 26 C 7.185411 7.738176 8.085891 8.398493 8.166550 27 C 8.395163 8.845860 9.060553 9.374156 9.232090 28 C 8.671338 9.023224 9.011960 9.237252 9.179286 29 C 7.811053 8.135659 7.976670 8.089806 8.045889 30 C 6.495216 6.917438 6.854008 6.941777 6.802583 31 C 10.039981 10.321341 10.227093 10.456812 10.465239 32 H 5.615901 6.274318 6.965809 6.538002 5.694144 33 H 5.520075 6.125510 6.004357 4.883157 3.866481 34 H 1.082884 2.109482 3.402505 3.827952 3.433445 35 H 3.300602 2.195941 1.088185 2.160659 3.330569 36 H 3.478974 4.380939 4.358138 3.684000 2.728039 37 H 5.538265 6.326238 7.149078 7.560652 7.142142 38 H 7.237576 7.865313 8.396903 8.771661 8.476547 39 H 9.261884 9.714689 10.001599 10.371869 10.229783 40 H 8.306381 8.542936 8.202881 8.235165 8.266148 41 H 5.937006 6.333111 6.118820 6.072947 5.935550 42 H 4.305255 5.242186 5.253394 4.230482 2.932720 43 H 4.676237 5.872497 6.281185 5.509591 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096941 4.721641 3.025051 2.507421 1.400789 27 C 7.281526 5.973491 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209630 4.268498 2.793600 29 C 6.486122 5.516508 4.953226 3.763932 2.421399 30 C 5.124793 4.130412 3.771742 2.484810 1.400264 31 C 8.829763 7.726979 6.623925 5.706903 4.232017 32 H 6.321304 7.339927 9.052543 9.476331 10.909268 33 H 4.999061 6.449850 8.782959 8.594986 9.769449 34 H 2.969140 3.077018 4.280067 4.703075 6.054294 35 H 4.841391 5.243121 6.652488 6.263836 6.981044 36 H 1.085548 2.129266 4.483625 3.906539 4.937327 37 H 4.931063 3.482312 1.080016 2.211309 2.944225 38 H 6.291857 4.839878 2.725614 2.734131 2.161298 39 H 8.227172 6.869161 5.071899 4.655412 3.406644 40 H 6.949095 6.155186 5.896397 4.634514 3.406246 41 H 4.466432 3.729714 4.035395 2.673208 2.145416 42 H 2.752651 4.145293 6.481076 6.199357 7.341290 43 H 3.076890 4.101363 6.080547 6.111893 7.380168 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399742 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926646 13.249838 13.639909 12.770320 11.392986 33 H 11.046709 12.169659 12.156917 11.016205 9.767009 34 H 6.987730 8.268395 8.716413 7.998918 6.666721 35 H 8.113781 8.972433 8.842458 7.824554 6.827693 36 H 6.255978 7.319336 7.302883 6.216856 4.927134 37 H 2.915000 4.248628 5.283832 5.309263 4.310819 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599511 9.712802 9.737407 8.652842 7.386898 43 H 8.469156 9.681046 9.932954 9.029719 7.719412 31 32 33 34 35 31 C 0.000000 32 H 15.055165 0.000000 33 H 13.448022 4.165316 0.000000 34 H 10.114863 5.563432 6.090520 0.000000 35 H 9.972453 8.010244 6.995558 4.185516 0.000000 36 H 8.621947 6.890953 4.865852 3.979691 5.081197 37 H 6.626604 9.742623 9.760787 4.969235 7.443499 38 H 4.587934 11.772317 11.255428 6.879428 8.490028 39 H 2.672046 14.060922 13.148008 9.054551 9.897425 40 H 2.673184 13.251732 11.202790 8.614199 7.985229 41 H 4.603185 10.767601 8.885507 6.259298 6.130367 42 H 11.044847 5.193441 2.568808 4.792210 6.214297 43 H 11.292357 4.797414 3.536025 4.764029 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605467 2.255816 0.000000 39 H 8.318933 4.703376 2.462611 0.000000 40 H 6.540181 6.331050 4.957273 4.297940 0.000000 41 H 4.123353 4.781266 4.293427 4.957438 2.486198 42 H 2.492684 7.489865 8.827411 10.679858 8.921178 43 H 3.226470 6.963456 8.497921 10.548399 9.471122 41 42 43 41 H 0.000000 42 H 6.571000 0.000000 43 H 7.095772 1.782416 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): 0.3255873 0.0636694 0.0617263 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 2864.6320707861 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000025 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2646. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2242 189. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1001. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1795 1303. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001653 -0.000000391 -0.000000021 2 9 -0.000000657 -0.000002217 0.000000390 3 9 -0.000001836 0.000001332 -0.000000112 4 8 0.000001141 0.000000756 -0.000000180 5 1 0.000001217 0.000000899 -0.000000215 6 7 -0.000000547 0.000002441 -0.000000374 7 7 0.000000593 0.000001762 -0.000000336 8 7 -0.000000067 0.000002131 -0.000000350 9 7 0.000000224 -0.000000151 -0.000000048 10 7 -0.000000264 -0.000002097 0.000000372 11 6 0.000000277 0.000001969 -0.000000318 12 6 -0.000000786 0.000002553 -0.000000379 13 6 -0.000000009 0.000002043 -0.000000335 14 6 0.000000246 0.000001078 -0.000000172 15 6 -0.000000576 0.000000224 -0.000000062 16 6 -0.000000227 -0.000000676 0.000000126 17 6 -0.000000857 -0.000001380 0.000000302 18 6 -0.000001939 -0.000001234 0.000000298 19 6 -0.000002120 -0.000000185 0.000000140 20 6 -0.000001498 0.000000374 0.000000042 21 6 -0.000000092 0.000000633 -0.000000074 22 6 0.000000537 0.000000057 -0.000000040 23 6 0.000001676 -0.000000953 0.000000051 24 6 0.000000851 -0.000000716 0.000000078 25 6 0.000000636 -0.000000994 0.000000139 26 6 0.000001265 -0.000001469 0.000000234 27 6 0.000001098 -0.000001553 0.000000282 28 6 0.000000150 -0.000001545 0.000000326 29 6 -0.000000584 -0.000001215 0.000000379 30 6 -0.000000266 -0.000000780 0.000000208 31 6 0.000000008 -0.000001995 0.000000020 32 1 0.000000678 0.000001773 -0.000000333 33 1 -0.000001402 0.000002870 -0.000000399 34 1 0.000000530 -0.000000843 0.000000107 35 1 -0.000002308 -0.000001765 0.000000435 36 1 -0.000000601 0.000001071 -0.000000156 37 1 0.000002275 -0.000001373 0.000000113 38 1 0.000002004 -0.000001630 0.000000133 39 1 0.000001607 -0.000002110 0.000000209 40 1 -0.000001200 -0.000001007 0.000000208 41 1 -0.000000775 -0.000000464 0.000000114 42 1 -0.000000656 0.000002293 -0.000000346 43 1 0.000000602 0.000002485 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002870 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 0.000000317 RMS 0.000000043 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 94 DE= 5.46D-12 DEPred=-3.25D-11 R=-1.68D-01 Trust test=-1.68D-01 RLast= 6.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00223 0.00231 0.00417 0.01051 0.01140 Eigenvalues --- 0.01324 0.01536 0.01591 0.01748 0.01796 Eigenvalues --- 0.01807 0.01894 0.01911 0.02045 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02183 0.02190 Eigenvalues --- 0.02205 0.02219 0.02248 0.02362 0.02406 Eigenvalues --- 0.02512 0.02524 0.02561 0.02584 0.02646 Eigenvalues --- 0.03171 0.03411 0.04692 0.05334 0.05719 Eigenvalues --- 0.05887 0.06109 0.06544 0.07119 0.07628 Eigenvalues --- 0.08276 0.09079 0.09183 0.10917 0.12662 Eigenvalues --- 0.13040 0.14010 0.15761 0.15891 0.15966 Eigenvalues --- 0.15996 0.16006 0.16008 0.16046 0.16127 Eigenvalues --- 0.16615 0.17279 0.17896 0.20534 0.21023 Eigenvalues --- 0.21988 0.22225 0.22758 0.22921 0.23516 Eigenvalues --- 0.23841 0.24019 0.24357 0.24598 0.24972 Eigenvalues --- 0.25015 0.25323 0.25969 0.26269 0.28145 Eigenvalues --- 0.29436 0.29891 0.30884 0.31623 0.33004 Eigenvalues --- 0.33247 0.33542 0.34384 0.34445 0.34887 Eigenvalues --- 0.35031 0.35142 0.35260 0.35300 0.35401 Eigenvalues --- 0.35432 0.35502 0.35584 0.35710 0.35903 Eigenvalues --- 0.35962 0.36343 0.37210 0.40142 0.42140 Eigenvalues --- 0.42495 0.43580 0.45792 0.46052 0.46194 Eigenvalues --- 0.46720 0.47779 0.48428 0.48944 0.49361 Eigenvalues --- 0.50248 0.51064 0.52045 0.52352 0.53726 Eigenvalues --- 0.54789 0.55762 0.56964 0.58854 0.61493 Eigenvalues --- 0.64998 0.67361 1.29971 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-3.36227615D-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= 2.23251135D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 -0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 -0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 -0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 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0.00000 2.58511 R35 2.04093 0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 0.00000 0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 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-2.02544 D59 -0.19238 -0.00000 0.00000 0.00000 0.00000 -0.19238 D60 -2.54930 -0.00000 0.00000 0.00000 0.00000 -2.54930 D61 2.32753 -0.00000 0.00000 0.00000 0.00000 2.32753 D62 -0.02939 -0.00000 0.00000 -0.00000 -0.00000 -0.02939 D63 3.13785 -0.00000 0.00000 0.00000 0.00000 3.13785 D64 -0.20508 0.00000 0.00000 0.00000 0.00000 -0.20508 D65 -0.01840 -0.00000 0.00000 0.00000 0.00000 -0.01840 D66 2.92186 -0.00000 0.00000 0.00000 0.00000 2.92186 D67 -2.82269 -0.00000 0.00000 0.00000 0.00000 -2.82269 D68 0.53623 0.00000 0.00000 0.00000 0.00000 0.53623 D69 0.51590 -0.00000 0.00000 -0.00000 -0.00000 0.51590 D70 -2.40836 0.00000 0.00000 0.00000 0.00000 -2.40836 D71 -0.28212 -0.00000 0.00000 0.00000 0.00000 -0.28212 D72 2.62557 -0.00000 0.00000 -0.00000 -0.00000 2.62557 D73 2.72193 0.00000 0.00000 -0.00001 -0.00001 2.72192 D74 -0.25477 0.00000 0.00000 -0.00000 -0.00000 -0.25477 D75 -0.14304 -0.00000 0.00000 -0.00000 -0.00000 -0.14304 D76 2.98585 0.00000 0.00000 0.00000 0.00000 2.98585 D77 1.17346 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0.00000 0.00000 0.00000 -0.00599 D96 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13535 D104 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.304662D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582917 5.331197 7.264151 2 9 0 -1.126015 7.964878 3.820250 3 9 0 3.877059 9.621372 3.832025 4 8 0 3.100085 5.639933 4.899426 5 1 0 3.275097 5.388972 3.970584 6 7 0 5.296562 7.400563 0.961287 7 7 0 4.416029 5.999754 2.488756 8 7 0 4.967720 7.072072 3.097027 9 7 0 2.037253 7.549118 8.475042 10 7 0 -0.334695 9.377323 15.478913 11 6 0 4.635398 6.244801 1.209159 12 6 0 5.483609 7.895723 2.170849 13 6 0 4.926134 7.189540 4.545745 14 6 0 3.519088 6.945292 5.055736 15 6 0 2.407022 8.020737 4.910692 16 6 0 1.047490 7.532767 4.565279 17 6 0 0.103296 8.392281 4.139277 18 6 0 0.339724 9.824159 4.264415 19 6 0 1.628826 10.191326 4.201989 20 6 0 2.656101 9.361240 4.347038 21 6 0 3.043502 7.598264 6.287083 22 6 0 2.260661 6.935970 7.350811 23 6 0 0.956815 5.544703 8.846196 24 6 0 1.298784 6.773331 9.341067 25 6 0 0.947370 7.316160 10.666788 26 6 0 0.338525 6.517237 11.643127 27 6 0 0.005087 7.043021 12.881050 28 6 0 0.283823 8.385924 13.160684 29 6 0 0.897094 9.192503 12.196489 30 6 0 1.225152 8.656903 10.960022 31 6 0 -0.058798 8.935577 14.445026 32 1 0 4.306301 5.565847 0.436143 33 1 0 5.967372 8.828071 2.423250 34 1 0 0.817148 6.480053 4.671924 35 1 0 -0.478126 10.459431 4.598627 36 1 0 3.666277 8.391705 6.688353 37 1 0 0.375652 4.764099 9.314535 38 1 0 0.129636 5.471926 11.442237 39 1 0 -0.465146 6.421899 13.635006 40 1 0 1.111255 10.231484 12.420795 41 1 0 1.700188 9.271232 10.204435 42 1 0 5.297137 8.175429 4.815658 43 1 0 5.570591 6.422182 4.984051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112244 0.000000 3 F 5.953837 5.270186 0.000000 4 O 2.826489 4.942663 4.194626 0.000000 5 H 3.703295 5.101734 4.277239 0.977936 0.000000 6 N 7.602600 7.052774 3.897194 4.840792 4.145924 7 N 5.592664 6.029000 3.900126 2.769929 1.967382 8 N 5.643799 6.201110 2.868570 2.964410 2.541830 9 N 2.567460 5.643245 5.407100 4.190421 5.146711 10 N 9.355784 11.770540 12.387431 11.734196 12.703511 11 C 6.842166 6.555177 4.342319 4.042415 3.195047 12 C 6.908974 6.812667 2.884159 4.267892 3.794782 13 C 4.692576 6.144591 2.742947 2.420914 2.509737 14 C 3.351292 4.913549 2.964291 1.379840 1.912908 15 C 3.667634 3.697910 2.426224 2.479655 2.926354 16 C 3.523847 2.337929 3.592547 2.812049 3.148294 17 C 4.617829 1.340022 3.980748 4.139322 4.371344 18 C 5.543523 2.408859 3.569428 5.052779 5.326691 19 C 5.744544 3.562575 2.348675 4.833859 5.081965 20 C 5.089452 4.065924 1.350424 3.788190 4.037796 21 C 2.868373 4.858451 3.288631 2.400803 3.209482 22 C 1.744174 4.999309 4.712323 2.897177 3.853339 23 C 1.714776 5.954457 7.091472 4.492179 5.400952 24 C 2.544417 6.146450 6.716278 4.925185 5.887644 25 C 3.990230 7.182955 7.785311 6.380156 7.346531 26 C 4.704320 8.089372 9.119769 7.339849 8.292427 27 C 6.080250 9.177543 10.174719 8.674906 9.634586 28 C 6.766690 9.455613 10.072812 9.149873 10.118665 29 C 6.301428 8.704103 8.889791 8.409581 9.369486 30 C 4.984755 7.548724 7.666234 7.024835 7.983351 31 C 8.200716 10.722270 11.340065 10.581034 11.550204 32 H 7.354833 6.835027 5.306934 4.623996 3.686046 33 H 7.408502 7.280993 2.642610 4.951465 4.633572 34 H 2.936991 2.589582 4.465016 2.443228 2.779182 35 H 6.136098 2.692290 4.500851 6.010128 6.339612 36 H 3.746818 5.601273 3.116909 3.330628 4.068870 37 H 2.446051 6.533541 8.118551 5.261446 6.111879 38 H 4.425860 8.117029 9.443326 7.187501 8.107183 39 H 6.780264 9.957257 11.188825 9.467455 10.414289 40 H 7.129254 9.171273 9.043721 9.033758 9.976884 41 H 4.917611 7.102943 6.743069 6.579450 7.510871 42 H 5.280171 6.503234 2.252755 3.356008 3.545016 43 H 4.721297 6.969855 3.798688 2.592773 2.713656 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191562 6.625309 6.143147 0.000000 10 N 15.696500 14.238031 13.665318 7.617262 0.000000 11 C 1.354387 1.321188 2.087788 7.825896 15.431798 12 C 1.320307 2.198975 1.342515 7.193077 14.599739 13 C 3.609721 2.430432 1.454067 4.890225 12.328702 14 C 4.486781 2.878877 2.439498 3.775195 11.375810 15 C 4.932734 3.739820 3.278189 3.614380 11.002029 16 C 5.573226 4.243717 4.211438 4.033131 11.154382 17 C 6.168722 5.200776 5.147024 4.821822 11.390763 18 C 6.430763 5.864751 5.509549 5.078070 11.243641 19 C 5.634075 5.317231 4.700947 5.040541 11.475497 20 C 4.720127 4.224944 3.485169 4.550514 11.526655 21 C 5.786145 4.343541 3.762440 2.408758 9.953241 22 C 7.089328 5.400157 5.043944 1.299906 8.874803 23 C 9.189637 7.251915 7.174480 2.307116 7.768521 24 C 9.305717 7.567681 7.248336 1.377382 6.864561 25 C 10.635758 8.980241 8.574618 2.458834 5.389678 26 C 11.809492 10.034756 9.735148 3.739949 4.831830 27 C 13.046390 11.337750 10.970673 4.878395 3.509033 28 C 13.225875 11.690123 11.177759 5.072474 2.596079 29 C 12.198202 10.808174 10.191488 4.224907 3.510808 30 C 10.868738 9.434219 8.851282 2.839334 4.834512 31 C 14.589289 13.099447 12.550523 6.477376 1.157662 32 H 2.150017 2.100842 3.128337 8.585211 16.197257 33 H 2.150605 3.226506 2.129979 7.328421 14.507518 34 H 5.889084 4.236609 4.478620 4.134643 11.247753 35 H 7.478900 6.949319 6.586824 5.461103 10.934905 36 H 6.036512 4.890826 4.041387 2.560455 9.708407 37 H 10.047042 8.027624 8.066675 3.349926 7.732140 38 H 11.843440 9.940653 9.778040 4.093651 5.635822 39 H 13.956297 12.175506 11.873827 5.844472 3.485906 40 H 12.524027 11.290459 10.572931 4.860198 3.488904 41 H 10.093022 8.809657 8.125781 2.463755 5.654390 42 H 3.931488 3.305206 2.068721 4.940667 12.118873 43 H 4.149091 2.781718 2.084867 5.093277 12.399491 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539607 0.000000 14 C 4.066078 3.617352 1.516418 0.000000 15 C 4.671291 4.121621 2.677685 1.553806 0.000000 16 C 5.078925 5.054125 3.893849 2.587368 1.485178 17 C 5.808374 5.750569 4.987139 3.821166 2.457698 18 C 6.371751 5.878897 5.296745 4.361470 2.818461 19 C 5.794098 4.924904 4.472262 3.852105 2.412323 20 C 4.845214 3.857245 3.147827 2.661543 1.475363 21 C 5.491020 4.794370 2.596847 1.472675 1.574180 22 C 6.620950 6.175802 3.877814 2.617460 2.674383 23 C 8.505671 8.401156 6.079051 4.784818 4.870528 24 C 8.805694 8.377622 6.027106 4.829428 4.734177 25 C 10.207649 9.648541 7.301627 6.183460 5.979937 26 C 11.287383 10.867206 8.477675 7.327546 7.201727 27 C 12.582128 12.060253 9.680675 8.578653 8.381636 28 C 12.898044 12.167766 9.858983 8.844916 8.526646 29 C 11.974359 11.100955 8.875748 7.931908 7.532314 30 C 10.607890 9.796091 7.549395 6.561429 6.196443 31 C 14.299088 13.507590 11.220247 10.243108 9.890436 32 H 1.080202 3.134259 4.461995 4.884999 5.445672 33 H 3.149835 1.080281 2.876447 4.058194 4.417607 34 H 5.159953 5.480452 4.171697 2.768437 2.226751 35 H 7.443100 6.928852 6.316724 5.341895 3.790606 36 H 5.964056 4.894542 2.761016 2.186142 2.209846 37 H 9.275507 9.323655 7.023604 5.725047 5.841745 38 H 11.207814 10.977179 8.574275 7.378793 7.371838 39 H 13.433115 12.999490 10.595746 9.473750 9.323051 40 H 12.410238 11.385722 9.264078 8.416699 7.935242 41 H 9.934270 8.985811 6.838197 5.935276 5.485168 42 H 4.143918 2.666088 1.087416 2.175392 2.895811 43 H 3.893053 3.176947 1.093744 2.118359 3.545268 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745517 2.359604 1.341823 0.000000 20 C 2.445112 2.738404 2.363624 1.328674 0.000000 21 C 2.636847 3.726707 4.044281 3.615646 2.649895 22 C 3.096311 4.133887 4.643003 4.572924 3.880846 23 C 4.720897 5.567071 6.299783 6.603890 6.139703 24 C 4.842317 5.577527 5.999978 6.180755 5.786183 25 C 6.106173 6.669250 6.902874 7.108064 6.858670 26 C 7.185392 7.738145 8.085859 8.398472 8.166543 27 C 8.395147 8.845832 9.060524 9.374136 9.232084 28 C 8.671334 9.023215 9.011950 9.237246 9.179286 29 C 7.811063 8.135670 7.976681 8.089815 8.045897 30 C 6.495228 6.917452 6.854022 6.941787 6.802592 31 C 10.039977 10.321332 10.227083 10.456805 10.465239 32 H 5.615905 6.274327 6.965818 6.538007 5.694144 33 H 5.520086 6.125524 6.004374 4.883172 3.866491 34 H 1.082884 2.109481 3.402505 3.827950 3.433444 35 H 3.300603 2.195942 1.088185 2.160659 3.330570 36 H 3.478974 4.380938 4.358136 3.683998 2.728041 37 H 5.538260 6.326230 7.149071 7.560645 7.142141 38 H 7.237546 7.865265 8.396857 8.771630 8.476535 39 H 9.261859 9.714649 10.001558 10.371841 10.229773 40 H 8.306400 8.542961 8.202908 8.235184 8.266162 41 H 5.937033 6.333148 6.118858 6.072975 5.935568 42 H 4.305253 5.242184 5.253391 4.230477 2.932716 43 H 4.676239 5.872499 6.281185 5.509589 4.187852 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540218 1.475023 0.000000 26 C 6.096944 4.721643 3.025050 2.507421 1.400789 27 C 7.281528 5.973492 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209631 4.268498 2.793600 29 C 6.486119 5.516507 4.953229 3.763932 2.421399 30 C 5.124790 4.130410 3.771745 2.484811 1.400264 31 C 8.829762 7.726979 6.623926 5.706903 4.232017 32 H 6.321304 7.339926 9.052541 9.476331 10.909267 33 H 4.999065 6.449854 8.782963 8.594991 9.769453 34 H 2.969140 3.077017 4.280063 4.703072 6.054291 35 H 4.841387 5.243115 6.652477 6.263823 6.981029 36 H 1.085548 2.129266 4.483625 3.906539 4.937327 37 H 4.931063 3.482312 1.080016 2.211309 2.944226 38 H 6.291863 4.839882 2.725610 2.734132 2.161299 39 H 8.227175 6.869162 5.071898 4.655413 3.406644 40 H 6.949090 6.155184 5.896400 4.634514 3.406246 41 H 4.466426 3.729711 4.035398 2.673208 2.145416 42 H 2.752649 4.145292 6.481076 6.199357 7.341290 43 H 3.076887 4.101361 6.080548 6.111892 7.380167 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414728 2.789896 2.408826 1.386845 0.000000 31 C 3.722482 2.455987 1.438417 2.456758 3.724438 32 H 11.926646 13.249837 13.639908 12.770320 11.392986 33 H 11.046719 12.169668 12.156920 11.016203 9.767007 34 H 6.987713 8.268381 8.716411 7.998929 6.666733 35 H 8.113740 8.972395 8.842443 7.824566 6.827709 36 H 6.255985 7.319341 7.302882 6.216849 4.927126 37 H 2.914997 4.248627 5.283835 5.309267 4.310824 38 H 1.084742 2.134019 3.386476 3.873058 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406132 2.153641 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149288 1.083499 42 H 8.599521 9.712810 9.737406 8.652830 7.386886 43 H 8.469170 9.681056 9.932951 9.029701 7.719393 31 32 33 34 35 31 C 0.000000 32 H 15.055164 0.000000 33 H 13.448025 4.165316 0.000000 34 H 10.114861 5.563434 6.090528 0.000000 35 H 9.972438 8.010255 6.995574 4.185517 0.000000 36 H 8.621946 6.890953 4.865857 3.979691 5.081193 37 H 6.626606 9.742620 9.760790 4.969231 7.443489 38 H 4.587933 11.772317 11.255443 6.879400 8.489969 39 H 2.672046 14.060921 13.148020 9.054530 9.897372 40 H 2.673183 13.251731 11.202784 8.614218 7.985261 41 H 4.603184 10.767601 8.885499 6.259323 6.130412 42 H 11.044844 5.193441 2.568808 4.792208 6.214292 43 H 11.292352 4.797417 3.536021 4.764031 7.282507 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605479 2.255805 0.000000 39 H 8.318941 4.703372 2.462611 0.000000 40 H 6.540169 6.331056 4.957272 4.297940 0.000000 41 H 4.123337 4.781273 4.293427 4.957437 2.486198 42 H 2.492682 7.489865 8.827431 10.679872 8.921159 43 H 3.226465 6.963456 8.497949 10.548418 9.471094 41 42 43 41 H 0.000000 42 H 6.570977 0.000000 43 H 7.095739 1.782416 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): 0.3255872 0.0636694 0.0617264 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 2864.6321108530 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000031 -0.000025 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2280. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2406 1978. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2280. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2743 1775. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 4 cycles NFock= 4 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 0.000001580 -0.000000394 -0.000000019 2 9 -0.000000736 -0.000002261 0.000000355 3 9 -0.000001868 0.000001301 -0.000000022 4 8 0.000001098 0.000000783 -0.000000135 5 1 0.000001237 0.000000892 -0.000000249 6 7 -0.000000476 0.000002471 -0.000000402 7 7 0.000000631 0.000001739 -0.000000374 8 7 -0.000000066 0.000002155 -0.000000393 9 7 0.000000197 -0.000000278 0.000000015 10 7 -0.000000253 -0.000002116 0.000000320 11 6 0.000000182 0.000001884 -0.000000185 12 6 -0.000000838 0.000002569 -0.000000293 13 6 -0.000000026 0.000002029 -0.000000379 14 6 0.000000335 0.000001200 -0.000000219 15 6 -0.000000562 0.000000202 -0.000000205 16 6 -0.000000211 -0.000000692 0.000000177 17 6 -0.000000869 -0.000001280 0.000000317 18 6 -0.000001798 -0.000001445 0.000000317 19 6 -0.000002008 -0.000000019 0.000000050 20 6 -0.000001614 0.000000357 0.000000038 21 6 -0.000000083 0.000000545 0.000000040 22 6 0.000000580 0.000000149 -0.000000065 23 6 0.000001731 -0.000000827 0.000000089 24 6 0.000000789 -0.000000730 0.000000113 25 6 0.000000638 -0.000001008 0.000000178 26 6 0.000001410 -0.000001413 0.000000022 27 6 0.000001134 -0.000001800 0.000000249 28 6 0.000000173 -0.000001671 0.000000147 29 6 -0.000000521 -0.000001024 0.000000137 30 6 -0.000000328 -0.000000981 0.000000066 31 6 -0.000000137 -0.000001760 0.000000572 32 1 0.000000690 0.000001780 -0.000000392 33 1 -0.000001422 0.000002905 -0.000000411 34 1 0.000000516 -0.000000885 0.000000105 35 1 -0.000002360 -0.000001707 0.000000445 36 1 -0.000000591 0.000001127 -0.000000169 37 1 0.000002277 -0.000001382 0.000000121 38 1 0.000002063 -0.000001650 0.000000189 39 1 0.000001635 -0.000002160 0.000000308 40 1 -0.000001259 -0.000000910 0.000000228 41 1 -0.000000847 -0.000000424 0.000000103 42 1 -0.000000635 0.000002290 -0.000000346 43 1 0.000000610 0.000002439 -0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002905 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 0.000000278 RMS 0.000000067 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 95 DE= -1.86D-11 DEPred=-1.30D-11 R= 1.43D+00 Trust test= 1.43D+00 RLast= 8.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00147 0.00241 0.00447 0.01080 0.01138 Eigenvalues --- 0.01347 0.01540 0.01590 0.01753 0.01796 Eigenvalues --- 0.01806 0.01899 0.01912 0.02047 0.02087 Eigenvalues --- 0.02100 0.02146 0.02152 0.02183 0.02190 Eigenvalues --- 0.02205 0.02219 0.02251 0.02362 0.02415 Eigenvalues --- 0.02511 0.02522 0.02563 0.02584 0.02646 Eigenvalues --- 0.03172 0.03402 0.04669 0.05336 0.05719 Eigenvalues --- 0.05886 0.06167 0.06555 0.07136 0.07645 Eigenvalues --- 0.08285 0.09083 0.09203 0.11039 0.12663 Eigenvalues --- 0.13149 0.14193 0.15762 0.15892 0.15965 Eigenvalues --- 0.15997 0.16006 0.16008 0.16053 0.16129 Eigenvalues --- 0.16608 0.17275 0.17909 0.20538 0.21053 Eigenvalues --- 0.21994 0.22240 0.22788 0.22924 0.23521 Eigenvalues --- 0.23839 0.24061 0.24359 0.24602 0.24988 Eigenvalues --- 0.25018 0.25342 0.25975 0.26260 0.28183 Eigenvalues --- 0.29435 0.29894 0.30937 0.31634 0.32979 Eigenvalues --- 0.33243 0.33530 0.34383 0.34450 0.34914 Eigenvalues --- 0.35030 0.35143 0.35258 0.35300 0.35401 Eigenvalues --- 0.35432 0.35503 0.35583 0.35711 0.35905 Eigenvalues --- 0.35966 0.36347 0.37197 0.40268 0.42175 Eigenvalues --- 0.42495 0.43603 0.45792 0.46105 0.46237 Eigenvalues --- 0.46753 0.47782 0.48423 0.48982 0.49448 Eigenvalues --- 0.50346 0.51092 0.52064 0.52341 0.53826 Eigenvalues --- 0.54839 0.55779 0.56958 0.58892 0.61524 Eigenvalues --- 0.65017 0.67350 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.07865707D-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: 0.33540 0.66460 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 3.29601 0.00000 0.00000 -0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 -0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 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-0.00000 -0.00132 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 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 0.000016 0.000004 NO Predicted change in Energy=-2.830766D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582907 5.331200 7.264149 2 9 0 -1.126010 7.964891 3.820239 3 9 0 3.877071 9.621372 3.832038 4 8 0 3.100078 5.639933 4.899425 5 1 0 3.275092 5.388971 3.970584 6 7 0 5.296558 7.400562 0.961289 7 7 0 4.416027 5.999749 2.488757 8 7 0 4.967719 7.072067 3.097029 9 7 0 2.037252 7.549118 8.475043 10 7 0 -0.334694 9.377320 15.478916 11 6 0 4.635395 6.244798 1.209160 12 6 0 5.483606 7.895720 2.170851 13 6 0 4.926133 7.189533 4.545747 14 6 0 3.519087 6.945290 5.055737 15 6 0 2.407024 8.020739 4.910692 16 6 0 1.047491 7.532774 4.565276 17 6 0 0.103302 8.392291 4.139269 18 6 0 0.339734 9.824167 4.264408 19 6 0 1.628837 10.191332 4.201986 20 6 0 2.656108 9.361242 4.347041 21 6 0 3.043501 7.598263 6.287084 22 6 0 2.260657 6.935970 7.350811 23 6 0 0.956807 5.544705 8.846195 24 6 0 1.298781 6.773331 9.341067 25 6 0 0.947369 7.316160 10.666789 26 6 0 0.338550 6.517228 11.643137 27 6 0 0.005113 7.043012 12.881061 28 6 0 0.283823 8.385922 13.160685 29 6 0 0.897069 9.192509 12.196481 30 6 0 1.225127 8.656910 10.960014 31 6 0 -0.058797 8.935574 14.445028 32 1 0 4.306299 5.565846 0.436143 33 1 0 5.967369 8.828068 2.423253 34 1 0 0.817145 6.480061 4.671920 35 1 0 -0.478116 10.459442 4.598616 36 1 0 3.666277 8.391702 6.688355 37 1 0 0.375641 4.764103 9.314533 38 1 0 0.129683 5.471911 11.442255 39 1 0 -0.465100 6.421884 13.635025 40 1 0 1.111211 10.231496 12.420781 41 1 0 1.700144 9.271244 10.204420 42 1 0 5.297142 8.175419 4.815662 43 1 0 5.570586 6.422170 4.984051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112248 0.000000 3 F 5.953835 5.270188 0.000000 4 O 2.826489 4.942660 4.194626 0.000000 5 H 3.703295 5.101731 4.277241 0.977936 0.000000 6 N 7.602599 7.052761 3.897197 4.840791 4.145923 7 N 5.592664 6.028996 3.900132 2.769930 1.967383 8 N 5.643798 6.201104 2.868572 2.964409 2.541830 9 N 2.567460 5.643252 5.407094 4.190421 5.146711 10 N 9.355783 11.770552 12.387425 11.734195 12.703511 11 C 6.842166 6.555168 4.342326 4.042415 3.195047 12 C 6.908972 6.812656 2.884158 4.267891 3.794781 13 C 4.692576 6.144589 2.742946 2.420914 2.509735 14 C 3.351292 4.913549 2.964289 1.379840 1.912909 15 C 3.667635 3.697909 2.426224 2.479655 2.926354 16 C 3.523849 2.337929 3.592548 2.812048 3.148293 17 C 4.617833 1.340022 3.980749 4.139321 4.371342 18 C 5.543526 2.408859 3.569429 5.052778 5.326689 19 C 5.744548 3.562576 2.348675 4.833860 5.081965 20 C 5.089452 4.065924 1.350424 3.788190 4.037796 21 C 2.868373 4.858453 3.288626 2.400802 3.209482 22 C 1.744174 4.999313 4.712318 2.897177 3.853339 23 C 1.714776 5.954466 7.091469 4.492179 5.400952 24 C 2.544417 6.146460 6.716273 4.925184 5.887643 25 C 3.990230 7.182966 7.785306 6.380155 7.346531 26 C 4.704320 8.089401 9.119765 7.339846 8.292425 27 C 6.080250 9.177570 10.174715 8.674903 9.634584 28 C 6.766690 9.455625 10.072807 9.149872 10.118664 29 C 6.301427 8.704099 8.889784 8.409582 9.369487 30 C 4.984754 7.548717 7.666227 7.024836 7.983352 31 C 8.200716 10.722282 11.340059 10.581034 11.550203 32 H 7.354834 6.835020 5.306942 4.623997 3.686047 33 H 7.408499 7.280979 2.642603 4.951463 4.633571 34 H 2.936992 2.589582 4.465018 2.443227 2.779182 35 H 6.136102 2.692289 4.500851 6.010127 6.339611 36 H 3.746818 5.601274 3.116900 3.330628 4.068870 37 H 2.446051 6.533549 8.118548 5.261446 6.111879 38 H 4.425859 8.117071 9.443323 7.187496 8.107179 39 H 6.780264 9.957294 11.188821 9.467451 10.414286 40 H 7.129253 9.171258 9.043713 9.033760 9.976886 41 H 4.917610 7.102920 6.743060 6.579453 7.510873 42 H 5.280171 6.503235 2.252754 3.356008 3.545015 43 H 4.721297 6.969852 3.798687 2.592771 2.713652 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191560 6.625310 6.143147 0.000000 10 N 15.696499 14.238033 13.665318 7.617262 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431799 12 C 1.320307 2.198975 1.342515 7.193074 14.599737 13 C 3.609721 2.430432 1.454067 4.890225 12.328702 14 C 4.486779 2.878878 2.439497 3.775194 11.375810 15 C 4.932730 3.739822 3.278188 3.614381 11.002030 16 C 5.573219 4.243716 4.211435 4.033134 11.154386 17 C 6.168711 5.200773 5.147019 4.821829 11.390773 18 C 6.430751 5.864748 5.509543 5.078077 11.243653 19 C 5.634066 5.317231 4.700944 5.040546 11.475505 20 C 4.720123 4.224946 3.485168 4.550514 11.526656 21 C 5.786143 4.343543 3.762439 2.408758 9.953242 22 C 7.089326 5.400158 5.043944 1.299906 8.874803 23 C 9.189635 7.251916 7.174480 2.307116 7.768520 24 C 9.305715 7.567682 7.248335 1.377382 6.864560 25 C 10.635756 8.980242 8.574618 2.458834 5.389678 26 C 11.809488 10.034754 9.735144 3.739947 4.831830 27 C 13.046387 11.337749 10.970669 4.878394 3.509033 28 C 13.225873 11.690124 11.177758 5.072475 2.596079 29 C 12.198202 10.808177 10.191492 4.224909 3.510808 30 C 10.868738 9.434222 8.851286 2.839336 4.834512 31 C 14.589288 13.099448 12.550523 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585211 16.197258 33 H 2.150605 3.226506 2.129979 7.328417 14.507515 34 H 5.889079 4.236609 4.478618 4.134645 11.247755 35 H 7.478887 6.949316 6.586819 5.461112 10.934921 36 H 6.036511 4.890827 4.041387 2.560455 9.708408 37 H 10.047041 8.027625 8.066675 3.349925 7.732138 38 H 11.843435 9.940648 9.778031 4.093648 5.635822 39 H 13.956292 12.175504 11.873821 5.844470 3.485906 40 H 12.524028 11.290464 10.572937 4.860200 3.488904 41 H 10.093024 8.809663 8.125788 2.463759 5.654390 42 H 3.931488 3.305206 2.068721 4.940668 12.118874 43 H 4.149091 2.781715 2.084867 5.093279 12.399493 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539607 0.000000 14 C 4.066078 3.617350 1.516418 0.000000 15 C 4.671290 4.121616 2.677686 1.553806 0.000000 16 C 5.078922 5.054118 3.893849 2.587368 1.485177 17 C 5.808367 5.750558 4.987138 3.821166 2.457697 18 C 6.371744 5.878886 5.296745 4.361470 2.818461 19 C 5.794094 4.924895 4.472262 3.852106 2.412325 20 C 4.845214 3.857240 3.147828 2.661543 1.475363 21 C 5.491020 4.794368 2.596848 1.472674 1.574180 22 C 6.620950 6.175800 3.877814 2.617460 2.674383 23 C 8.505671 8.401154 6.079051 4.784818 4.870529 24 C 8.805694 8.377619 6.027106 4.829428 4.734178 25 C 10.207649 9.648538 7.301627 6.183460 5.979939 26 C 11.287381 10.867200 8.477669 7.327543 7.201732 27 C 12.582127 12.060248 9.680670 8.578651 8.381640 28 C 12.898044 12.167764 9.858984 8.844916 8.526648 29 C 11.974360 11.100956 8.875754 7.931910 7.532312 30 C 10.607891 9.796092 7.549402 6.561431 6.196441 31 C 14.299088 13.507588 11.220248 10.243108 9.890437 32 H 1.080202 3.134259 4.461995 4.885000 5.445672 33 H 3.149835 1.080281 2.876447 4.058191 4.417600 34 H 5.159950 5.480446 4.171697 2.768437 2.226750 35 H 7.443092 6.928841 6.316724 5.341896 3.790606 36 H 5.964055 4.894539 2.761017 2.186141 2.209845 37 H 9.275507 9.323654 7.023604 5.725047 5.841747 38 H 11.207811 10.977170 8.574263 7.378788 7.371846 39 H 13.433113 12.999483 10.595737 9.473746 9.323058 40 H 12.410240 11.385725 9.264088 8.416702 7.935238 41 H 9.934273 8.985815 6.838210 5.935280 5.485161 42 H 4.143919 2.666088 1.087416 2.175393 2.895814 43 H 3.893051 3.176949 1.093744 2.118359 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745519 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328674 0.000000 21 C 2.636848 3.726709 4.044283 3.615649 2.649894 22 C 3.096313 4.133890 4.643007 4.572928 3.880846 23 C 4.720901 5.567078 6.299790 6.603895 6.139704 24 C 4.842322 5.577535 5.999987 6.180761 5.786183 25 C 6.106178 6.669259 6.902884 7.108072 6.858671 26 C 7.185406 7.738167 8.085883 8.398488 8.166549 27 C 8.395159 8.845853 9.060547 9.374152 9.232089 28 C 8.671339 9.023224 9.011961 9.237254 9.179287 29 C 7.811059 8.135667 7.976679 8.089813 8.045894 30 C 6.495222 6.917447 6.854018 6.941784 6.802588 31 C 10.039982 10.321342 10.227095 10.456813 10.465240 32 H 5.615903 6.274322 6.965813 6.538004 5.694145 33 H 5.520076 6.125511 6.004359 4.883159 3.866481 34 H 1.082884 2.109482 3.402505 3.827952 3.433445 35 H 3.300602 2.195942 1.088186 2.160659 3.330570 36 H 3.478974 4.380939 4.358138 3.684000 2.728039 37 H 5.538263 6.326236 7.149077 7.560651 7.142142 38 H 7.237566 7.865298 8.396889 8.771652 8.476543 39 H 9.261876 9.714677 10.001588 10.371862 10.229781 40 H 8.306390 8.542949 8.202897 8.235176 8.266155 41 H 5.937018 6.333128 6.118838 6.072961 5.935559 42 H 4.305254 5.242185 5.253393 4.230480 2.932719 43 H 4.676237 5.872497 6.281185 5.509591 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540218 1.475023 0.000000 26 C 6.096942 4.721642 3.025050 2.507421 1.400789 27 C 7.281527 5.973491 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209630 4.268498 2.793600 29 C 6.486121 5.516508 4.953227 3.763932 2.421399 30 C 5.124792 4.130411 3.771743 2.484810 1.400264 31 C 8.829763 7.726979 6.623925 5.706902 4.232017 32 H 6.321304 7.339927 9.052542 9.476331 10.909268 33 H 4.999061 6.449850 8.782960 8.594987 9.769450 34 H 2.969140 3.077018 4.280066 4.703075 6.054294 35 H 4.841390 5.243120 6.652486 6.263834 6.981043 36 H 1.085548 2.129266 4.483626 3.906539 4.937327 37 H 4.931063 3.482312 1.080016 2.211309 2.944225 38 H 6.291859 4.839879 2.725612 2.734131 2.161298 39 H 8.227173 6.869161 5.071898 4.655412 3.406644 40 H 6.949093 6.155185 5.896398 4.634514 3.406246 41 H 4.466430 3.729713 4.035396 2.673208 2.145416 42 H 2.752651 4.145292 6.481076 6.199357 7.341289 43 H 3.076889 4.101362 6.080547 6.111892 7.380167 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414728 2.789896 2.408826 1.386845 0.000000 31 C 3.722482 2.455987 1.438417 2.456758 3.724438 32 H 11.926646 13.249838 13.639909 12.770321 11.392987 33 H 11.046712 12.169661 12.156917 11.016204 9.767007 34 H 6.987725 8.268391 8.716414 7.998924 6.666727 35 H 8.113771 8.972424 8.842459 7.824565 6.827705 36 H 6.255981 7.319337 7.302883 6.216853 4.927131 37 H 2.914999 4.248628 5.283833 5.309264 4.310821 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149288 1.083499 42 H 8.599514 9.712804 9.737406 8.652838 7.386893 43 H 8.469160 9.681049 9.932952 9.029711 7.719405 31 32 33 34 35 31 C 0.000000 32 H 15.055165 0.000000 33 H 13.448022 4.165316 0.000000 34 H 10.114863 5.563433 6.090521 0.000000 35 H 9.972454 8.010249 6.995560 4.185517 0.000000 36 H 8.621947 6.890954 4.865853 3.979691 5.081196 37 H 6.626605 9.742622 9.760787 4.969234 7.443497 38 H 4.587933 11.772317 11.255432 6.879419 8.490010 39 H 2.672046 14.060922 13.148011 9.054545 9.897410 40 H 2.673183 13.251733 11.202787 8.614208 7.985248 41 H 4.603185 10.767602 8.885503 6.259309 6.130389 42 H 11.044845 5.193441 2.568808 4.792209 6.214296 43 H 11.292353 4.797414 3.536024 4.764029 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605471 2.255812 0.000000 39 H 8.318935 4.703374 2.462611 0.000000 40 H 6.540177 6.331052 4.957273 4.297940 0.000000 41 H 4.123347 4.781268 4.293427 4.957437 2.486198 42 H 2.492684 7.489865 8.827418 10.679863 8.921171 43 H 3.226469 6.963456 8.497930 10.548405 9.471111 41 42 43 41 H 0.000000 42 H 6.570992 0.000000 43 H 7.095759 1.782416 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): 0.3255872 0.0636694 0.0617264 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 2864.6320610778 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000021 0.000017 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2254 182. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2928 1772. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001616 -0.000000408 -0.000000006 2 9 -0.000000580 -0.000002211 0.000000414 3 9 -0.000001718 0.000001349 -0.000000135 4 8 0.000001120 0.000000758 -0.000000158 5 1 0.000001228 0.000000901 -0.000000237 6 7 -0.000000544 0.000002424 -0.000000356 7 7 0.000000575 0.000001699 -0.000000359 8 7 -0.000000064 0.000002154 -0.000000323 9 7 0.000000236 -0.000000166 -0.000000077 10 7 -0.000000245 -0.000002130 0.000000294 11 6 0.000000281 0.000001992 -0.000000324 12 6 -0.000000783 0.000002572 -0.000000435 13 6 -0.000000021 0.000002033 -0.000000321 14 6 0.000000290 0.000001077 -0.000000157 15 6 -0.000000532 0.000000117 -0.000000024 16 6 -0.000000314 -0.000000674 0.000000089 17 6 -0.000000904 -0.000001193 0.000000251 18 6 -0.000001913 -0.000001367 0.000000355 19 6 -0.000002364 -0.000000058 0.000000108 20 6 -0.000001483 0.000000353 0.000000085 21 6 -0.000000093 0.000000608 -0.000000054 22 6 0.000000543 0.000000110 -0.000000002 23 6 0.000001674 -0.000000979 0.000000041 24 6 0.000000871 -0.000000701 0.000000049 25 6 0.000000627 -0.000001002 0.000000153 26 6 0.000001301 -0.000001504 0.000000167 27 6 0.000001070 -0.000001837 0.000000204 28 6 0.000000195 -0.000001615 0.000000146 29 6 -0.000000473 -0.000001058 0.000000157 30 6 -0.000000262 -0.000000805 0.000000134 31 6 -0.000000141 -0.000001754 0.000000584 32 1 0.000000680 0.000001776 -0.000000331 33 1 -0.000001404 0.000002883 -0.000000392 34 1 0.000000531 -0.000000885 0.000000120 35 1 -0.000002240 -0.000001803 0.000000395 36 1 -0.000000599 0.000001089 -0.000000166 37 1 0.000002277 -0.000001371 0.000000111 38 1 0.000002018 -0.000001619 0.000000154 39 1 0.000001593 -0.000002135 0.000000282 40 1 -0.000001215 -0.000000942 0.000000240 41 1 -0.000000796 -0.000000458 0.000000118 42 1 -0.000000642 0.000002312 -0.000000347 43 1 0.000000602 0.000002469 -0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002883 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 0.000000227 RMS 0.000000033 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 96 DE= -9.09D-13 DEPred=-2.83D-11 R= 3.21D-02 Trust test= 3.21D-02 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00216 0.00229 0.00421 0.01055 0.01140 Eigenvalues --- 0.01326 0.01537 0.01592 0.01748 0.01796 Eigenvalues --- 0.01807 0.01895 0.01911 0.02046 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02183 0.02190 Eigenvalues --- 0.02205 0.02219 0.02249 0.02362 0.02406 Eigenvalues --- 0.02512 0.02525 0.02562 0.02583 0.02646 Eigenvalues --- 0.03174 0.03412 0.04682 0.05335 0.05718 Eigenvalues --- 0.05887 0.06108 0.06545 0.07125 0.07619 Eigenvalues --- 0.08282 0.09076 0.09189 0.10930 0.12647 Eigenvalues --- 0.13060 0.14070 0.15758 0.15891 0.15965 Eigenvalues --- 0.15996 0.16006 0.16008 0.16046 0.16128 Eigenvalues --- 0.16600 0.17281 0.17903 0.20537 0.21023 Eigenvalues --- 0.21989 0.22236 0.22763 0.22923 0.23523 Eigenvalues --- 0.23842 0.24038 0.24358 0.24596 0.24978 Eigenvalues --- 0.25015 0.25328 0.25962 0.26246 0.28171 Eigenvalues --- 0.29459 0.29900 0.30867 0.31630 0.33008 Eigenvalues --- 0.33257 0.33564 0.34382 0.34447 0.34900 Eigenvalues --- 0.35031 0.35145 0.35259 0.35302 0.35401 Eigenvalues --- 0.35432 0.35506 0.35583 0.35711 0.35903 Eigenvalues --- 0.35964 0.36345 0.37193 0.40170 0.42158 Eigenvalues --- 0.42496 0.43608 0.45792 0.46074 0.46176 Eigenvalues --- 0.46742 0.47782 0.48407 0.48982 0.49353 Eigenvalues --- 0.50288 0.51063 0.52049 0.52345 0.53738 Eigenvalues --- 0.54800 0.55759 0.56967 0.58873 0.61458 Eigenvalues --- 0.65000 0.67372 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-8.49073741D-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= 2.16177853D-03 Skip linear search -- no minimum in search direction. 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 3.29601 0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 -0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 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2.58511 R35 2.04093 0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 -0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 -0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 -0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10532 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00599 D96 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.173016D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582907 5.331199 7.264149 2 9 0 -1.126010 7.964885 3.820236 3 9 0 3.877068 9.621374 3.832037 4 8 0 3.100080 5.639933 4.899425 5 1 0 3.275095 5.388971 3.970584 6 7 0 5.296559 7.400564 0.961289 7 7 0 4.416030 5.999750 2.488757 8 7 0 4.967720 7.072069 3.097029 9 7 0 2.037251 7.549118 8.475043 10 7 0 -0.334690 9.377321 15.478917 11 6 0 4.635398 6.244799 1.209161 12 6 0 5.483605 7.895723 2.170852 13 6 0 4.926133 7.189535 4.545747 14 6 0 3.519087 6.945290 5.055737 15 6 0 2.407022 8.020738 4.910692 16 6 0 1.047491 7.532771 4.565274 17 6 0 0.103301 8.392286 4.139268 18 6 0 0.339730 9.824163 4.264407 19 6 0 1.628832 10.191330 4.201986 20 6 0 2.656105 9.361242 4.347041 21 6 0 3.043500 7.598263 6.287084 22 6 0 2.260657 6.935970 7.350811 23 6 0 0.956807 5.544705 8.846195 24 6 0 1.298780 6.773331 9.341067 25 6 0 0.947369 7.316160 10.666789 26 6 0 0.338540 6.517231 11.643134 27 6 0 0.005104 7.043016 12.881058 28 6 0 0.283825 8.385923 13.160686 29 6 0 0.897080 9.192506 12.196485 30 6 0 1.225137 8.656907 10.960017 31 6 0 -0.058794 8.935575 14.445029 32 1 0 4.306303 5.565846 0.436144 33 1 0 5.967366 8.828072 2.423253 34 1 0 0.817146 6.480057 4.671919 35 1 0 -0.478121 10.459436 4.598614 36 1 0 3.666275 8.391703 6.688354 37 1 0 0.375641 4.764103 9.314533 38 1 0 0.129665 5.471917 11.442249 39 1 0 -0.465116 6.421890 13.635019 40 1 0 1.111230 10.231491 12.420787 41 1 0 1.700161 9.271239 10.204426 42 1 0 5.297139 8.175422 4.815662 43 1 0 5.570587 6.422174 4.984052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112247 0.000000 3 F 5.953835 5.270188 0.000000 4 O 2.826490 4.942660 4.194627 0.000000 5 H 3.703297 5.101731 4.277242 0.977936 0.000000 6 N 7.602600 7.052761 3.897198 4.840791 4.145923 7 N 5.592666 6.028997 3.900133 2.769930 1.967383 8 N 5.643799 6.201104 2.868573 2.964410 2.541830 9 N 2.567460 5.643253 5.407094 4.190421 5.146711 10 N 9.355784 11.770557 12.387424 11.734196 12.703512 11 C 6.842167 6.555169 4.342327 4.042415 3.195047 12 C 6.908973 6.812655 2.884159 4.267891 3.794781 13 C 4.692577 6.144589 2.742947 2.420914 2.509735 14 C 3.351292 4.913549 2.964290 1.379840 1.912909 15 C 3.667635 3.697909 2.426224 2.479655 2.926355 16 C 3.523849 2.337929 3.592548 2.812048 3.148293 17 C 4.617832 1.340022 3.980749 4.139321 4.371342 18 C 5.543525 2.408859 3.569429 5.052778 5.326690 19 C 5.744547 3.562576 2.348675 4.833860 5.081966 20 C 5.089452 4.065923 1.350424 3.788190 4.037797 21 C 2.868373 4.858453 3.288627 2.400802 3.209482 22 C 1.744174 4.999314 4.712318 2.897177 3.853339 23 C 1.714776 5.954466 7.091469 4.492180 5.400953 24 C 2.544417 6.146461 6.716272 4.925185 5.887644 25 C 3.990230 7.182968 7.785305 6.380156 7.346532 26 C 4.704320 8.089397 9.119765 7.339847 8.292427 27 C 6.080250 9.177568 10.174714 8.674905 9.634586 28 C 6.766690 9.455628 10.072806 9.149873 10.118665 29 C 6.301427 8.704108 8.889783 8.409582 9.369486 30 C 4.984754 7.548726 7.666227 7.024836 7.983352 31 C 8.200716 10.722286 11.340058 10.581035 11.550204 32 H 7.354835 6.835020 5.306943 4.623997 3.686047 33 H 7.408500 7.280978 2.642603 4.951463 4.633570 34 H 2.936992 2.589582 4.465018 2.443227 2.779181 35 H 6.136100 2.692289 4.500851 6.010127 6.339611 36 H 3.746818 5.601274 3.116901 3.330628 4.068869 37 H 2.446051 6.533549 8.118548 5.261447 6.111881 38 H 4.425860 8.117061 9.443322 7.187499 8.107181 39 H 6.780265 9.957288 11.188820 9.467453 10.414288 40 H 7.129253 9.171271 9.043712 9.033759 9.976885 41 H 4.917610 7.102935 6.743059 6.579452 7.510872 42 H 5.280171 6.503234 2.252753 3.356008 3.545015 43 H 4.721298 6.969852 3.798687 2.592772 2.713653 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191560 6.625311 6.143147 0.000000 10 N 15.696498 14.238033 13.665317 7.617263 0.000000 11 C 1.354387 1.321188 2.087788 7.825896 15.431799 12 C 1.320307 2.198975 1.342515 7.193074 14.599736 13 C 3.609721 2.430432 1.454067 4.890225 12.328701 14 C 4.486779 2.878878 2.439498 3.775194 11.375810 15 C 4.932730 3.739823 3.278188 3.614381 11.002031 16 C 5.573219 4.243717 4.211435 4.033135 11.154389 17 C 6.168711 5.200774 5.147019 4.821830 11.390776 18 C 6.430752 5.864750 5.509544 5.078077 11.243654 19 C 5.634067 5.317233 4.700945 5.040546 11.475504 20 C 4.720124 4.224947 3.485169 4.550514 11.526656 21 C 5.786143 4.343543 3.762439 2.408758 9.953241 22 C 7.089326 5.400158 5.043944 1.299906 8.874803 23 C 9.189636 7.251917 7.174481 2.307116 7.768521 24 C 9.305715 7.567683 7.248335 1.377382 6.864561 25 C 10.635756 8.980242 8.574618 2.458834 5.389679 26 C 11.809489 10.034756 9.735145 3.739948 4.831830 27 C 13.046387 11.337750 10.970671 4.878394 3.509033 28 C 13.225873 11.690124 11.177758 5.072475 2.596079 29 C 12.198201 10.808176 10.191489 4.224908 3.510808 30 C 10.868737 9.434221 8.851283 2.839335 4.834513 31 C 14.589288 13.099449 12.550522 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585212 16.197259 33 H 2.150605 3.226506 2.129980 7.328416 14.507513 34 H 5.889078 4.236609 4.478618 4.134646 11.247759 35 H 7.478888 6.949318 6.586820 5.461112 10.934923 36 H 6.036511 4.890827 4.041387 2.560454 9.708407 37 H 10.047042 8.027626 8.066675 3.349926 7.732140 38 H 11.843437 9.940651 9.778034 4.093649 5.635823 39 H 13.956294 12.175506 11.873823 5.844471 3.485907 40 H 12.524026 11.290463 10.572933 4.860200 3.488904 41 H 10.093022 8.809661 8.125785 2.463757 5.654390 42 H 3.931488 3.305206 2.068721 4.940667 12.118872 43 H 4.149091 2.781715 2.084867 5.093278 12.399491 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539607 0.000000 14 C 4.066078 3.617350 1.516418 0.000000 15 C 4.671290 4.121616 2.677686 1.553806 0.000000 16 C 5.078922 5.054118 3.893848 2.587368 1.485177 17 C 5.808368 5.750558 4.987138 3.821166 2.457697 18 C 6.371745 5.878886 5.296745 4.361470 2.818461 19 C 5.794096 4.924895 4.472262 3.852106 2.412325 20 C 4.845215 3.857240 3.147828 2.661543 1.475363 21 C 5.491020 4.794368 2.596848 1.472674 1.574180 22 C 6.620950 6.175800 3.877814 2.617460 2.674383 23 C 8.505672 8.401154 6.079052 4.784818 4.870529 24 C 8.805695 8.377619 6.027106 4.829428 4.734178 25 C 10.207649 9.648538 7.301627 6.183460 5.979939 26 C 11.287383 10.867201 8.477671 7.327544 7.201731 27 C 12.582128 12.060249 9.680671 8.578651 8.381639 28 C 12.898044 12.167763 9.858982 8.844915 8.526648 29 C 11.974360 11.100954 8.875750 7.931909 7.532313 30 C 10.607891 9.796090 7.549398 6.561430 6.196442 31 C 14.299088 13.507587 11.220247 10.243108 9.890438 32 H 1.080202 3.134259 4.461995 4.885000 5.445673 33 H 3.149835 1.080281 2.876447 4.058191 4.417600 34 H 5.159950 5.480446 4.171696 2.768437 2.226750 35 H 7.443093 6.928841 6.316724 5.341896 3.790606 36 H 5.964056 4.894539 2.761017 2.186141 2.209845 37 H 9.275508 9.323654 7.023604 5.725048 5.841746 38 H 11.207813 10.977173 8.574267 7.378790 7.371844 39 H 13.433114 12.999485 10.595740 9.473747 9.323056 40 H 12.410239 11.385721 9.264083 8.416700 7.935240 41 H 9.934271 8.985811 6.838204 5.935278 5.485164 42 H 4.143919 2.666088 1.087416 2.175393 2.895813 43 H 3.893051 3.176949 1.093744 2.118359 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745519 2.359605 1.341824 0.000000 20 C 2.445112 2.738404 2.363624 1.328674 0.000000 21 C 2.636848 3.726709 4.044283 3.615648 2.649894 22 C 3.096313 4.133891 4.643007 4.572927 3.880845 23 C 4.720901 5.567078 6.299789 6.603894 6.139704 24 C 4.842322 5.577535 5.999986 6.180760 5.786183 25 C 6.106179 6.669260 6.902884 7.108071 6.858670 26 C 7.185404 7.738164 8.085878 8.398484 8.166546 27 C 8.395158 8.845850 9.060543 9.374148 9.232087 28 C 8.671341 9.023226 9.011961 9.237253 9.179287 29 C 7.811064 8.135674 7.976684 8.089816 8.045894 30 C 6.495227 6.917454 6.854023 6.941787 6.802589 31 C 10.039984 10.321345 10.227096 10.456813 10.465240 32 H 5.615904 6.274323 6.965814 6.538006 5.694146 33 H 5.520076 6.125511 6.004359 4.883159 3.866481 34 H 1.082884 2.109482 3.402505 3.827952 3.433445 35 H 3.300602 2.195942 1.088185 2.160659 3.330570 36 H 3.478975 4.380939 4.358138 3.684000 2.728039 37 H 5.538264 6.326236 7.149076 7.560649 7.142142 38 H 7.237562 7.865290 8.396880 8.771645 8.476540 39 H 9.261874 9.714672 10.001581 10.371856 10.229778 40 H 8.306397 8.542959 8.202906 8.235181 8.266157 41 H 5.937026 6.333140 6.118850 6.072967 5.935561 42 H 4.305254 5.242185 5.253393 4.230480 2.932718 43 H 4.676238 5.872497 6.281185 5.509591 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540218 1.475023 0.000000 26 C 6.096943 4.721643 3.025050 2.507421 1.400789 27 C 7.281527 5.973492 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209631 4.268498 2.793600 29 C 6.486120 5.516507 4.953228 3.763932 2.421399 30 C 5.124791 4.130411 3.771744 2.484810 1.400264 31 C 8.829763 7.726979 6.623926 5.706903 4.232017 32 H 6.321305 7.339928 9.052543 9.476332 10.909269 33 H 4.999061 6.449850 8.782960 8.594987 9.769449 34 H 2.969140 3.077019 4.280067 4.703076 6.054296 35 H 4.841390 5.243120 6.652484 6.263833 6.981042 36 H 1.085548 2.129266 4.483625 3.906539 4.937326 37 H 4.931063 3.482312 1.080016 2.211309 2.944226 38 H 6.291861 4.839880 2.725612 2.734132 2.161298 39 H 8.227174 6.869162 5.071898 4.655413 3.406644 40 H 6.949091 6.155184 5.896399 4.634514 3.406246 41 H 4.466428 3.729712 4.035397 2.673208 2.145416 42 H 2.752651 4.145292 6.481077 6.199356 7.341289 43 H 3.076889 4.101362 6.080548 6.111892 7.380166 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399742 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926647 13.249839 13.639910 12.770321 11.392987 33 H 11.046713 12.169662 12.156915 11.016200 9.767004 34 H 6.987724 8.268392 8.716417 7.998929 6.666732 35 H 8.113764 8.972419 8.842460 7.824572 6.827712 36 H 6.255982 7.319338 7.302881 6.216850 4.927128 37 H 2.914999 4.248628 5.283834 5.309266 4.310822 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149288 1.083499 42 H 8.599516 9.712805 9.737405 8.652833 7.386889 43 H 8.469163 9.681051 9.932950 9.029706 7.719399 31 32 33 34 35 31 C 0.000000 32 H 15.055166 0.000000 33 H 13.448021 4.165316 0.000000 34 H 10.114867 5.563433 6.090520 0.000000 35 H 9.972456 8.010250 6.995560 4.185517 0.000000 36 H 8.621945 6.890954 4.865853 3.979691 5.081196 37 H 6.626606 9.742623 9.760788 4.969235 7.443496 38 H 4.587934 11.772319 11.255435 6.879415 8.489999 39 H 2.672046 14.060923 13.148012 9.054543 9.897402 40 H 2.673184 13.251732 11.202782 8.614215 7.985260 41 H 4.603185 10.767602 8.885498 6.259317 6.130403 42 H 11.044843 5.193441 2.568808 4.792209 6.214295 43 H 11.292352 4.797414 3.536024 4.764030 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605474 2.255810 0.000000 39 H 8.318937 4.703374 2.462611 0.000000 40 H 6.540173 6.331053 4.957273 4.297940 0.000000 41 H 4.123342 4.781270 4.293427 4.957438 2.486198 42 H 2.492683 7.489866 8.827422 10.679865 8.921164 43 H 3.226468 6.963457 8.497937 10.548409 9.471103 41 42 43 41 H 0.000000 42 H 6.570985 0.000000 43 H 7.095750 1.782416 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): 0.3255871 0.0636694 0.0617264 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 2864.6319494585 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3048. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3141 2950. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3048. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3130 2943. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001614 -0.000000411 -0.000000053 2 9 -0.000000735 -0.000002246 0.000000359 3 9 -0.000001879 0.000001309 -0.000000055 4 8 0.000001116 0.000000757 -0.000000173 5 1 0.000001219 0.000000891 -0.000000219 6 7 -0.000000503 0.000002488 -0.000000424 7 7 0.000000623 0.000001792 -0.000000311 8 7 -0.000000085 0.000002125 -0.000000412 9 7 0.000000190 -0.000000208 0.000000059 10 7 -0.000000271 -0.000002099 0.000000370 11 6 0.000000218 0.000001911 -0.000000235 12 6 -0.000000810 0.000002543 -0.000000274 13 6 0.000000010 0.000002050 -0.000000360 14 6 0.000000294 0.000001164 -0.000000202 15 6 -0.000000569 0.000000240 -0.000000156 16 6 -0.000000159 -0.000000715 0.000000188 17 6 -0.000000878 -0.000001365 0.000000331 18 6 -0.000001843 -0.000001274 0.000000254 19 6 -0.000001936 -0.000000199 0.000000128 20 6 -0.000001634 0.000000416 0.000000014 21 6 -0.000000096 0.000000607 -0.000000058 22 6 0.000000569 0.000000076 -0.000000057 23 6 0.000001707 -0.000000861 0.000000087 24 6 0.000000829 -0.000000724 0.000000095 25 6 0.000000630 -0.000001012 0.000000164 26 6 0.000001393 -0.000001432 0.000000121 27 6 0.000001152 -0.000001695 0.000000277 28 6 0.000000156 -0.000001601 0.000000247 29 6 -0.000000592 -0.000001109 0.000000236 30 6 -0.000000339 -0.000000889 0.000000126 31 6 -0.000000044 -0.000001901 0.000000238 32 1 0.000000679 0.000001773 -0.000000368 33 1 -0.000001413 0.000002876 -0.000000413 34 1 0.000000522 -0.000000860 0.000000113 35 1 -0.000002369 -0.000001722 0.000000454 36 1 -0.000000601 0.000001090 -0.000000159 37 1 0.000002283 -0.000001365 0.000000103 38 1 0.000002071 -0.000001640 0.000000181 39 1 0.000001663 -0.000002140 0.000000276 40 1 -0.000001274 -0.000000947 0.000000206 41 1 -0.000000854 -0.000000435 0.000000103 42 1 -0.000000653 0.000002267 -0.000000348 43 1 0.000000601 0.000002470 -0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002876 RMS 0.000001103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000070 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 97 DE= 3.73D-11 DEPred=-1.17D-12 R=-3.18D+01 Trust test=-3.18D+01 RLast= 1.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00134 0.00248 0.00450 0.01077 0.01147 Eigenvalues --- 0.01345 0.01540 0.01593 0.01756 0.01795 Eigenvalues --- 0.01806 0.01898 0.01912 0.02046 0.02087 Eigenvalues --- 0.02100 0.02146 0.02152 0.02183 0.02190 Eigenvalues --- 0.02205 0.02219 0.02253 0.02362 0.02413 Eigenvalues --- 0.02511 0.02524 0.02562 0.02583 0.02645 Eigenvalues --- 0.03178 0.03427 0.04657 0.05337 0.05721 Eigenvalues --- 0.05885 0.06187 0.06554 0.07141 0.07640 Eigenvalues --- 0.08292 0.09080 0.09204 0.11054 0.12672 Eigenvalues --- 0.13140 0.14224 0.15762 0.15891 0.15965 Eigenvalues --- 0.15997 0.16006 0.16008 0.16052 0.16130 Eigenvalues --- 0.16606 0.17305 0.17915 0.20542 0.21077 Eigenvalues --- 0.21993 0.22242 0.22798 0.22924 0.23527 Eigenvalues --- 0.23843 0.24064 0.24363 0.24603 0.24990 Eigenvalues --- 0.25022 0.25347 0.25978 0.26250 0.28201 Eigenvalues --- 0.29453 0.29897 0.30929 0.31663 0.32999 Eigenvalues --- 0.33249 0.33550 0.34383 0.34451 0.34927 Eigenvalues --- 0.35030 0.35146 0.35258 0.35303 0.35402 Eigenvalues --- 0.35432 0.35508 0.35585 0.35711 0.35904 Eigenvalues --- 0.35967 0.36349 0.37209 0.40196 0.42158 Eigenvalues --- 0.42496 0.43647 0.45795 0.46093 0.46315 Eigenvalues --- 0.46772 0.47780 0.48432 0.49017 0.49446 Eigenvalues --- 0.50407 0.51106 0.52073 0.52332 0.53831 Eigenvalues --- 0.54834 0.55772 0.56961 0.58928 0.61466 Eigenvalues --- 0.64992 0.67391 1.29990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.30992469D-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: 0.08585 0.91415 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 -0.00000 0.00000 2.53227 R4 2.55193 -0.00000 -0.00000 0.00000 -0.00000 2.55193 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60752 0.00000 0.00000 -0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 -0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 -0.00000 0.00000 2.49502 R9 2.55234 -0.00000 -0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 -0.00000 0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 -0.00000 0.00000 -0.00000 2.74779 R13 2.45647 0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 0.00000 -0.00000 0.00000 0.00000 2.60288 R15 2.18766 0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 -0.00000 0.00000 2.04129 R17 2.04143 -0.00000 -0.00000 0.00000 0.00000 2.04143 R18 2.86562 -0.00000 -0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 -0.00000 -0.00000 0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 -0.00000 0.00000 0.00000 2.93627 R22 2.78295 0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 -0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 -0.00000 0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 -0.00000 -0.00000 0.00000 0.00000 2.04635 R28 2.75267 0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 -0.00000 0.00000 2.05637 R31 2.51083 -0.00000 -0.00000 0.00000 0.00000 2.51083 R32 2.79206 0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 -0.00000 0.00000 2.05139 R34 2.58511 -0.00000 -0.00000 0.00000 -0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 -0.00000 -0.00000 0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 -0.00000 0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 -0.00000 0.00000 -0.00000 2.64612 R39 2.61854 -0.00000 -0.00000 0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 -0.00000 0.00000 2.04987 R41 2.64513 -0.00000 -0.00000 0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 -0.00000 0.00000 0.00000 2.04873 R43 2.64315 -0.00000 -0.00000 0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 -0.00000 0.00000 0.00000 2.71821 R45 2.62076 0.00000 -0.00000 0.00000 0.00000 2.62076 R46 2.04899 -0.00000 -0.00000 0.00000 0.00000 2.04899 R47 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 0.00000 -0.00000 0.00000 0.00000 1.55228 A2 1.87132 0.00000 0.00000 -0.00000 0.00000 1.87132 A3 1.79418 -0.00000 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-0.00000 0.00000 0.00748 D92 -3.12394 0.00000 0.00000 -0.00000 0.00000 -3.12394 D93 3.13492 -0.00000 -0.00000 0.00000 -0.00000 3.13492 D94 -0.00544 0.00000 -0.00000 0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 -0.00000 0.00000 -0.00000 -0.00599 D96 3.13684 0.00000 -0.00000 0.00000 -0.00000 3.13684 D97 -0.00384 0.00000 -0.00000 0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 -0.00000 0.00000 -3.14051 D99 3.12770 0.00000 -0.00000 0.00000 -0.00000 3.12770 D100 -0.00897 -0.00000 -0.00000 0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 -0.00000 0.00000 -0.00000 -0.00136 D102 -3.14007 -0.00000 -0.00000 0.00000 0.00000 -3.14007 D103 3.13534 -0.00000 -0.00000 0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 -0.00000 0.00000 -0.00000 -0.00336 D105 0.00282 -0.00000 0.00000 -0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 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 0.000005 0.000004 NO Predicted change in Energy=-9.695089D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582906 5.331200 7.264149 2 9 0 -1.126009 7.964889 3.820234 3 9 0 3.877071 9.621373 3.832041 4 8 0 3.100079 5.639933 4.899425 5 1 0 3.275092 5.388971 3.970584 6 7 0 5.296558 7.400563 0.961289 7 7 0 4.416028 5.999750 2.488757 8 7 0 4.967719 7.072068 3.097029 9 7 0 2.037251 7.549118 8.475043 10 7 0 -0.334691 9.377321 15.478917 11 6 0 4.635396 6.244800 1.209160 12 6 0 5.483605 7.895722 2.170852 13 6 0 4.926133 7.189533 4.545747 14 6 0 3.519086 6.945290 5.055738 15 6 0 2.407023 8.020739 4.910692 16 6 0 1.047492 7.532772 4.565274 17 6 0 0.103303 8.392289 4.139267 18 6 0 0.339734 9.824166 4.264406 19 6 0 1.628836 10.191331 4.201986 20 6 0 2.656108 9.361242 4.347042 21 6 0 3.043500 7.598262 6.287084 22 6 0 2.260656 6.935970 7.350811 23 6 0 0.956806 5.544705 8.846195 24 6 0 1.298780 6.773331 9.341067 25 6 0 0.947369 7.316160 10.666789 26 6 0 0.338548 6.517229 11.643137 27 6 0 0.005111 7.043013 12.881061 28 6 0 0.283825 8.385922 13.160686 29 6 0 0.897072 9.192508 12.196482 30 6 0 1.225130 8.656909 10.960015 31 6 0 -0.058795 8.935575 14.445029 32 1 0 4.306300 5.565847 0.436143 33 1 0 5.967367 8.828070 2.423254 34 1 0 0.817146 6.480059 4.671918 35 1 0 -0.478117 10.459440 4.598612 36 1 0 3.666276 8.391702 6.688355 37 1 0 0.375639 4.764103 9.314533 38 1 0 0.129679 5.471913 11.442254 39 1 0 -0.465103 6.421885 13.635024 40 1 0 1.111216 10.231495 12.420782 41 1 0 1.700147 9.271243 10.204421 42 1 0 5.297141 8.175419 4.815663 43 1 0 5.570586 6.422170 4.984051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112248 0.000000 3 F 5.953835 5.270189 0.000000 4 O 2.826490 4.942660 4.194627 0.000000 5 H 3.703296 5.101730 4.277242 0.977936 0.000000 6 N 7.602599 7.052758 3.897198 4.840791 4.145923 7 N 5.592666 6.028995 3.900134 2.769931 1.967383 8 N 5.643799 6.201102 2.868573 2.964409 2.541830 9 N 2.567460 5.643254 5.407092 4.190421 5.146711 10 N 9.355784 11.770558 12.387422 11.734196 12.703511 11 C 6.842167 6.555166 4.342328 4.042415 3.195047 12 C 6.908972 6.812653 2.884159 4.267891 3.794781 13 C 4.692577 6.144588 2.742946 2.420914 2.509735 14 C 3.351292 4.913549 2.964289 1.379840 1.912909 15 C 3.667635 3.697909 2.426224 2.479655 2.926354 16 C 3.523850 2.337929 3.592549 2.812048 3.148293 17 C 4.617833 1.340022 3.980749 4.139320 4.371341 18 C 5.543526 2.408859 3.569429 5.052777 5.326689 19 C 5.744548 3.562576 2.348675 4.833860 5.081965 20 C 5.089452 4.065923 1.350424 3.788190 4.037797 21 C 2.868373 4.858453 3.288625 2.400802 3.209482 22 C 1.744174 4.999315 4.712317 2.897177 3.853339 23 C 1.714776 5.954468 7.091468 4.492179 5.400953 24 C 2.544417 6.146463 6.716271 4.925185 5.887644 25 C 3.990230 7.182970 7.785304 6.380155 7.346531 26 C 4.704320 8.089403 9.119763 7.339847 8.292426 27 C 6.080250 9.177574 10.174712 8.674904 9.634585 28 C 6.766690 9.455630 10.072804 9.149873 10.118665 29 C 6.301427 8.704104 8.889781 8.409582 9.369487 30 C 4.984754 7.548722 7.666224 7.024836 7.983352 31 C 8.200716 10.722287 11.340057 10.581035 11.550204 32 H 7.354835 6.835017 5.306944 4.623997 3.686048 33 H 7.408499 7.280976 2.642602 4.951463 4.633570 34 H 2.936993 2.589582 4.465019 2.443226 2.779181 35 H 6.136102 2.692289 4.500851 6.010126 6.339610 36 H 3.746818 5.601275 3.116898 3.330628 4.068869 37 H 2.446051 6.533551 8.118548 5.261447 6.111880 38 H 4.425860 8.117073 9.443322 7.187497 8.107180 39 H 6.780265 9.957297 11.188819 9.467452 10.414287 40 H 7.129253 9.171265 9.043709 9.033760 9.976886 41 H 4.917610 7.102926 6.743057 6.579453 7.510873 42 H 5.280171 6.503234 2.252753 3.356008 3.545015 43 H 4.721298 6.969851 3.798687 2.592771 2.713652 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191559 6.625311 6.143147 0.000000 10 N 15.696498 14.238033 13.665317 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431799 12 C 1.320307 2.198975 1.342515 7.193074 14.599736 13 C 3.609721 2.430432 1.454067 4.890225 12.328702 14 C 4.486779 2.878878 2.439497 3.775194 11.375810 15 C 4.932729 3.739822 3.278187 3.614381 11.002031 16 C 5.573217 4.243716 4.211434 4.033135 11.154389 17 C 6.168708 5.200772 5.147017 4.821831 11.390777 18 C 6.430749 5.864748 5.509542 5.078078 11.243655 19 C 5.634065 5.317232 4.700944 5.040547 11.475505 20 C 4.720123 4.224947 3.485168 4.550513 11.526655 21 C 5.786143 4.343543 3.762439 2.408758 9.953242 22 C 7.089326 5.400158 5.043944 1.299906 8.874803 23 C 9.189635 7.251917 7.174480 2.307116 7.768521 24 C 9.305714 7.567683 7.248335 1.377382 6.864561 25 C 10.635756 8.980242 8.574617 2.458834 5.389679 26 C 11.809488 10.034755 9.735144 3.739948 4.831830 27 C 13.046386 11.337750 10.970670 4.878394 3.509033 28 C 13.225873 11.690124 11.177758 5.072475 2.596079 29 C 12.198201 10.808177 10.191490 4.224909 3.510808 30 C 10.868737 9.434222 8.851285 2.839336 4.834513 31 C 14.589287 13.099449 12.550522 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585212 16.197259 33 H 2.150605 3.226506 2.129980 7.328415 14.507513 34 H 5.889077 4.236608 4.478617 4.134646 11.247758 35 H 7.478885 6.949316 6.586818 5.461114 10.934925 36 H 6.036510 4.890827 4.041387 2.560454 9.708407 37 H 10.047042 8.027626 8.066675 3.349926 7.732139 38 H 11.843435 9.940650 9.778032 4.093648 5.635823 39 H 13.956293 12.175505 11.873821 5.844470 3.485907 40 H 12.524026 11.290464 10.572935 4.860200 3.488904 41 H 10.093022 8.809662 8.125787 2.463758 5.654390 42 H 3.931488 3.305207 2.068721 4.940668 12.118873 43 H 4.149091 2.781715 2.084867 5.093279 12.399493 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539607 0.000000 14 C 4.066078 3.617350 1.516418 0.000000 15 C 4.671289 4.121615 2.677686 1.553806 0.000000 16 C 5.078920 5.054116 3.893848 2.587368 1.485177 17 C 5.808365 5.750556 4.987138 3.821166 2.457697 18 C 6.371743 5.878884 5.296744 4.361470 2.818461 19 C 5.794094 4.924893 4.472263 3.852107 2.412325 20 C 4.845214 3.857239 3.147828 2.661543 1.475363 21 C 5.491020 4.794367 2.596848 1.472674 1.574180 22 C 6.620950 6.175799 3.877814 2.617460 2.674383 23 C 8.505672 8.401154 6.079051 4.784818 4.870529 24 C 8.805694 8.377619 6.027106 4.829428 4.734179 25 C 10.207649 9.648538 7.301627 6.183460 5.979939 26 C 11.287382 10.867200 8.477669 7.327543 7.201732 27 C 12.582128 12.060247 9.680670 8.578651 8.381640 28 C 12.898044 12.167763 9.858983 8.844915 8.526648 29 C 11.974360 11.100955 8.875753 7.931909 7.532312 30 C 10.607891 9.796091 7.549400 6.561430 6.196441 31 C 14.299088 13.507587 11.220247 10.243108 9.890438 32 H 1.080202 3.134259 4.461995 4.885000 5.445672 33 H 3.149835 1.080281 2.876447 4.058190 4.417599 34 H 5.159949 5.480445 4.171696 2.768436 2.226750 35 H 7.443091 6.928839 6.316724 5.341896 3.790606 36 H 5.964055 4.894539 2.761017 2.186141 2.209845 37 H 9.275508 9.323654 7.023604 5.725048 5.841747 38 H 11.207812 10.977170 8.574264 7.378788 7.371846 39 H 13.433114 12.999483 10.595738 9.473747 9.323058 40 H 12.410239 11.385723 9.264086 8.416701 7.935238 41 H 9.934272 8.985813 6.838208 5.935279 5.485161 42 H 4.143919 2.666088 1.087416 2.175393 2.895814 43 H 3.893050 3.176950 1.093744 2.118359 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745519 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636849 3.726709 4.044284 3.615649 2.649894 22 C 3.096314 4.133892 4.643008 4.572928 3.880845 23 C 4.720902 5.567080 6.299790 6.603896 6.139704 24 C 4.842323 5.577537 5.999988 6.180762 5.786183 25 C 6.106180 6.669262 6.902886 7.108072 6.858670 26 C 7.185407 7.738169 8.085883 8.398488 8.166548 27 C 8.395161 8.845855 9.060548 9.374152 9.232088 28 C 8.671341 9.023227 9.011963 9.237254 9.179287 29 C 7.811062 8.135671 7.976682 8.089814 8.045893 30 C 6.495225 6.917451 6.854020 6.941785 6.802587 31 C 10.039984 10.321346 10.227097 10.456814 10.465240 32 H 5.615902 6.274320 6.965811 6.538004 5.694146 33 H 5.520074 6.125508 6.004357 4.883156 3.866480 34 H 1.082884 2.109482 3.402505 3.827952 3.433445 35 H 3.300602 2.195941 1.088185 2.160659 3.330569 36 H 3.478975 4.380940 4.358138 3.684000 2.728039 37 H 5.538265 6.326238 7.149077 7.560651 7.142142 38 H 7.237567 7.865299 8.396889 8.771651 8.476542 39 H 9.261878 9.714679 10.001588 10.371861 10.229780 40 H 8.306393 8.542954 8.202900 8.235177 8.266154 41 H 5.937021 6.333132 6.118842 6.072962 5.935558 42 H 4.305254 5.242185 5.253393 4.230481 2.932719 43 H 4.676237 5.872497 6.281185 5.509591 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540218 1.475023 0.000000 26 C 6.096942 4.721642 3.025051 2.507421 1.400789 27 C 7.281527 5.973491 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209631 4.268498 2.793600 29 C 6.486120 5.516507 4.953227 3.763932 2.421399 30 C 5.124791 4.130411 3.771743 2.484810 1.400264 31 C 8.829763 7.726979 6.623926 5.706903 4.232017 32 H 6.321305 7.339928 9.052543 9.476332 10.909269 33 H 4.999060 6.449850 8.782959 8.594986 9.769448 34 H 2.969140 3.077019 4.280068 4.703076 6.054296 35 H 4.841391 5.243121 6.652487 6.263836 6.981045 36 H 1.085548 2.129266 4.483625 3.906539 4.937326 37 H 4.931063 3.482312 1.080016 2.211309 2.944226 38 H 6.291860 4.839880 2.725612 2.734132 2.161298 39 H 8.227173 6.869161 5.071899 4.655413 3.406644 40 H 6.949092 6.155185 5.896398 4.634514 3.406246 41 H 4.466429 3.729713 4.035396 2.673208 2.145416 42 H 2.752651 4.145292 6.481076 6.199357 7.341289 43 H 3.076889 4.101363 6.080548 6.111892 7.380167 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399742 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926647 13.249839 13.639910 12.770321 11.392987 33 H 11.046711 12.169660 12.156915 11.016201 9.767005 34 H 6.987727 8.268394 8.716417 7.998927 6.666729 35 H 8.113772 8.972426 8.842462 7.824569 6.827709 36 H 6.255981 7.319337 7.302882 6.216852 4.927130 37 H 2.914999 4.248628 5.283833 5.309265 4.310821 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149288 1.083499 42 H 8.599514 9.712804 9.737405 8.652836 7.386892 43 H 8.469161 9.681049 9.932951 9.029710 7.719403 31 32 33 34 35 31 C 0.000000 32 H 15.055166 0.000000 33 H 13.448020 4.165316 0.000000 34 H 10.114867 5.563432 6.090519 0.000000 35 H 9.972458 8.010247 6.995557 4.185516 0.000000 36 H 8.621946 6.890954 4.865852 3.979691 5.081197 37 H 6.626605 9.742623 9.760787 4.969236 7.443498 38 H 4.587934 11.772318 11.255432 6.879420 8.490010 39 H 2.672046 14.060923 13.148010 9.054546 9.897411 40 H 2.673184 13.251732 11.202783 8.614211 7.985254 41 H 4.603185 10.767602 8.885500 6.259312 6.130394 42 H 11.044844 5.193441 2.568808 4.792209 6.214296 43 H 11.292353 4.797414 3.536025 4.764029 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605471 2.255812 0.000000 39 H 8.318935 4.703375 2.462611 0.000000 40 H 6.540175 6.331052 4.957273 4.297940 0.000000 41 H 4.123345 4.781269 4.293427 4.957438 2.486198 42 H 2.492684 7.489865 8.827419 10.679863 8.921169 43 H 3.226469 6.963456 8.497932 10.548406 9.471109 41 42 43 41 H 0.000000 42 H 6.570990 0.000000 43 H 7.095757 1.782416 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): 0.3255871 0.0636694 0.0617264 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 2864.6319786488 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1214 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1795 1303. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 2 cycles NFock= 2 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 0.000001623 -0.000000420 -0.000000049 2 9 -0.000000728 -0.000002237 0.000000363 3 9 -0.000001895 0.000001315 -0.000000074 4 8 0.000001133 0.000000757 -0.000000195 5 1 0.000001217 0.000000890 -0.000000200 6 7 -0.000000509 0.000002500 -0.000000445 7 7 0.000000658 0.000001833 -0.000000291 8 7 -0.000000094 0.000002109 -0.000000434 9 7 0.000000193 -0.000000180 0.000000062 10 7 -0.000000268 -0.000002091 0.000000394 11 6 0.000000226 0.000001888 -0.000000250 12 6 -0.000000823 0.000002539 -0.000000237 13 6 0.000000021 0.000002046 -0.000000375 14 6 0.000000265 0.000001133 -0.000000196 15 6 -0.000000588 0.000000273 -0.000000136 16 6 -0.000000135 -0.000000710 0.000000188 17 6 -0.000000870 -0.000001420 0.000000329 18 6 -0.000001887 -0.000001207 0.000000250 19 6 -0.000001920 -0.000000247 0.000000148 20 6 -0.000001603 0.000000410 0.000000016 21 6 -0.000000096 0.000000629 -0.000000084 22 6 0.000000555 0.000000053 -0.000000047 23 6 0.000001693 -0.000000884 0.000000080 24 6 0.000000845 -0.000000713 0.000000083 25 6 0.000000632 -0.000001008 0.000000138 26 6 0.000001321 -0.000001442 0.000000170 27 6 0.000001115 -0.000001610 0.000000275 28 6 0.000000145 -0.000001557 0.000000323 29 6 -0.000000579 -0.000001177 0.000000319 30 6 -0.000000294 -0.000000841 0.000000172 31 6 -0.000000003 -0.000001977 0.000000058 32 1 0.000000681 0.000001767 -0.000000363 33 1 -0.000001413 0.000002869 -0.000000418 34 1 0.000000521 -0.000000846 0.000000109 35 1 -0.000002370 -0.000001728 0.000000454 36 1 -0.000000604 0.000001076 -0.000000152 37 1 0.000002283 -0.000001363 0.000000100 38 1 0.000002029 -0.000001628 0.000000155 39 1 0.000001632 -0.000002122 0.000000234 40 1 -0.000001229 -0.000000982 0.000000206 41 1 -0.000000811 -0.000000454 0.000000117 42 1 -0.000000659 0.000002267 -0.000000346 43 1 0.000000591 0.000002491 -0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002869 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 0.000000251 RMS 0.000000036 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 98 DE= -1.82D-12 DEPred=-9.70D-12 R= 1.88D-01 Trust test= 1.88D-01 RLast= 1.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00200 0.00231 0.00418 0.01052 0.01141 Eigenvalues --- 0.01325 0.01538 0.01593 0.01747 0.01796 Eigenvalues --- 0.01811 0.01895 0.01912 0.02046 0.02086 Eigenvalues --- 0.02100 0.02146 0.02152 0.02183 0.02190 Eigenvalues --- 0.02205 0.02219 0.02250 0.02360 0.02406 Eigenvalues --- 0.02512 0.02524 0.02561 0.02583 0.02644 Eigenvalues --- 0.03178 0.03424 0.04676 0.05333 0.05721 Eigenvalues --- 0.05886 0.06129 0.06549 0.07126 0.07622 Eigenvalues --- 0.08285 0.09076 0.09186 0.10929 0.12648 Eigenvalues --- 0.13047 0.14077 0.15760 0.15893 0.15965 Eigenvalues --- 0.15996 0.16006 0.16008 0.16048 0.16132 Eigenvalues --- 0.16600 0.17293 0.17908 0.20540 0.21035 Eigenvalues --- 0.21990 0.22233 0.22775 0.22924 0.23528 Eigenvalues --- 0.23846 0.24030 0.24363 0.24597 0.24983 Eigenvalues --- 0.25016 0.25341 0.25977 0.26275 0.28196 Eigenvalues --- 0.29459 0.29894 0.30908 0.31640 0.33021 Eigenvalues --- 0.33249 0.33560 0.34386 0.34449 0.34907 Eigenvalues --- 0.35033 0.35143 0.35258 0.35304 0.35402 Eigenvalues --- 0.35432 0.35507 0.35585 0.35712 0.35904 Eigenvalues --- 0.35966 0.36350 0.37213 0.40172 0.42165 Eigenvalues --- 0.42496 0.43597 0.45795 0.46080 0.46235 Eigenvalues --- 0.46769 0.47783 0.48436 0.49035 0.49404 Eigenvalues --- 0.50306 0.51128 0.52053 0.52332 0.53745 Eigenvalues --- 0.54794 0.55757 0.56972 0.58891 0.61413 Eigenvalues --- 0.64975 0.67391 1.29980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-9.05675555D-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= 1.99986894D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 -0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 -0.00000 0.00000 -0.00000 -0.00000 2.60288 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 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0.00000 0.00000 -0.00000 -0.00000 -0.00599 D96 3.13684 0.00000 0.00000 -0.00000 -0.00000 3.13684 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12770 -0.00000 0.00000 -0.00000 -0.00000 3.12770 D100 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D103 3.13534 -0.00000 0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 0.00000 0.00000 -0.00000 -0.00000 -0.00336 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.586164D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582894 5.331207 7.264144 2 9 0 -1.126008 7.964892 3.820223 3 9 0 3.877073 9.621374 3.832041 4 8 0 3.100075 5.639936 4.899427 5 1 0 3.275094 5.388971 3.970587 6 7 0 5.296560 7.400558 0.961292 7 7 0 4.416037 5.999742 2.488763 8 7 0 4.967720 7.072066 3.097033 9 7 0 2.037248 7.549120 8.475043 10 7 0 -0.334679 9.377311 15.478925 11 6 0 4.635405 6.244790 1.209166 12 6 0 5.483602 7.895720 2.170854 13 6 0 4.926132 7.189534 4.545750 14 6 0 3.519084 6.945292 5.055738 15 6 0 2.407021 8.020742 4.910690 16 6 0 1.047490 7.532776 4.565269 17 6 0 0.103303 8.392292 4.139258 18 6 0 0.339735 9.824169 4.264394 19 6 0 1.628837 10.191334 4.201978 20 6 0 2.656108 9.361244 4.347038 21 6 0 3.043496 7.598266 6.287083 22 6 0 2.260650 6.935974 7.350810 23 6 0 0.956796 5.544711 8.846191 24 6 0 1.298775 6.773334 9.341066 25 6 0 0.947368 7.316161 10.666790 26 6 0 0.338556 6.517226 11.643140 27 6 0 0.005123 7.043007 12.881066 28 6 0 0.283830 8.385918 13.160691 29 6 0 0.897069 9.192507 12.196484 30 6 0 1.225123 8.656911 10.960015 31 6 0 -0.058786 8.935568 14.445036 32 1 0 4.306314 5.565833 0.436150 33 1 0 5.967358 8.828073 2.423254 34 1 0 0.817143 6.480063 4.671914 35 1 0 -0.478117 10.459444 4.598597 36 1 0 3.666271 8.391706 6.688354 37 1 0 0.375627 4.764110 9.314528 38 1 0 0.129692 5.471908 11.442258 39 1 0 -0.465084 6.421877 13.635031 40 1 0 1.111208 10.231495 12.420784 41 1 0 1.700134 9.271248 10.204419 42 1 0 5.297140 8.175420 4.815666 43 1 0 5.570583 6.422171 4.984057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112244 0.000000 3 F 5.953833 5.270189 0.000000 4 O 2.826489 4.942660 4.194626 0.000000 5 H 3.703295 5.101733 4.277244 0.977936 0.000000 6 N 7.602596 7.052753 3.897200 4.840789 4.145921 7 N 5.592665 6.029002 3.900141 2.769931 1.967383 8 N 5.643798 6.201102 2.868575 2.964409 2.541828 9 N 2.567460 5.643262 5.407093 4.190420 5.146711 10 N 9.355783 11.770576 12.387426 11.734194 12.703510 11 C 6.842164 6.555169 4.342334 4.042414 3.195046 12 C 6.908969 6.812646 2.884156 4.267888 3.794778 13 C 4.692577 6.144588 2.742946 2.420914 2.509734 14 C 3.351292 4.913549 2.964288 1.379839 1.912909 15 C 3.667633 3.697909 2.426223 2.479655 2.926357 16 C 3.523846 2.337929 3.592549 2.812047 3.148296 17 C 4.617830 1.340022 3.980750 4.139320 4.371344 18 C 5.543524 2.408859 3.569429 5.052777 5.326692 19 C 5.744546 3.562577 2.348675 4.833860 5.081968 20 C 5.089450 4.065923 1.350424 3.788189 4.037799 21 C 2.868373 4.858454 3.288624 2.400802 3.209483 22 C 1.744174 4.999317 4.712316 2.897176 3.853339 23 C 1.714776 5.954470 7.091467 4.492178 5.400951 24 C 2.544417 6.146470 6.716271 4.925183 5.887643 25 C 3.990230 7.182981 7.785305 6.380154 7.346530 26 C 4.704320 8.089420 9.119765 7.339843 8.292424 27 C 6.080249 9.177592 10.174715 8.674901 9.634583 28 C 6.766689 9.455646 10.072807 9.149871 10.118664 29 C 6.301427 8.704116 8.889784 8.409581 9.369487 30 C 4.984754 7.548731 7.666227 7.024836 7.983353 31 C 8.200715 10.722305 11.340060 10.581032 11.550203 32 H 7.354833 6.835025 5.306952 4.623997 3.686047 33 H 7.408495 7.280964 2.642593 4.951460 4.633567 34 H 2.936988 2.589582 4.465019 2.443226 2.779184 35 H 6.136100 2.692289 4.500850 6.010127 6.339613 36 H 3.746819 5.601275 3.116896 3.330628 4.068870 37 H 2.446051 6.533552 8.118546 5.261445 6.111879 38 H 4.425859 8.117091 9.443322 7.187493 8.107176 39 H 6.780264 9.957318 11.188821 9.467448 10.414284 40 H 7.129253 9.171274 9.043714 9.033760 9.976887 41 H 4.917610 7.102929 6.743060 6.579454 7.510875 42 H 5.280172 6.503234 2.252752 3.356008 3.545014 43 H 4.721299 6.969851 3.798686 2.592771 2.713650 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191558 6.625312 6.143146 0.000000 10 N 15.696498 14.238033 13.665316 7.617262 0.000000 11 C 1.354388 1.321188 2.087788 7.825897 15.431800 12 C 1.320307 2.198975 1.342515 7.193072 14.599735 13 C 3.609721 2.430432 1.454067 4.890224 12.328698 14 C 4.486778 2.878880 2.439497 3.775194 11.375809 15 C 4.932727 3.739828 3.278188 3.614384 11.002036 16 C 5.573215 4.243723 4.211434 4.033140 11.154398 17 C 6.168705 5.200780 5.147018 4.821837 11.390792 18 C 6.430745 5.864755 5.509543 5.078086 11.243675 19 C 5.634063 5.317239 4.700945 5.040553 11.475520 20 C 4.720122 4.224954 3.485169 4.550517 11.526663 21 C 5.786141 4.343545 3.762439 2.408758 9.953242 22 C 7.089324 5.400159 5.043944 1.299906 8.874803 23 C 9.189632 7.251917 7.174479 2.307116 7.768519 24 C 9.305713 7.567683 7.248334 1.377382 6.864560 25 C 10.635755 8.980243 8.574616 2.458834 5.389678 26 C 11.809486 10.034753 9.735141 3.739947 4.831830 27 C 13.046384 11.337748 10.970667 4.878393 3.509033 28 C 13.225873 11.690124 11.177757 5.072475 2.596079 29 C 12.198202 10.808180 10.191492 4.224909 3.510808 30 C 10.868738 9.434225 8.851286 2.839337 4.834512 31 C 14.589287 13.099449 12.550521 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585213 16.197261 33 H 2.150605 3.226506 2.129980 7.328412 14.507511 34 H 5.889074 4.236614 4.478617 4.134649 11.247765 35 H 7.478881 6.949323 6.586819 5.461124 10.934950 36 H 6.036510 4.890829 4.041387 2.560454 9.708406 37 H 10.047038 8.027626 8.066674 3.349925 7.732137 38 H 11.843430 9.940646 9.778027 4.093647 5.635822 39 H 13.956289 12.175502 11.873817 5.844470 3.485906 40 H 12.524030 11.290468 10.572938 4.860201 3.488904 41 H 10.093025 8.809667 8.125790 2.463760 5.654390 42 H 3.931489 3.305207 2.068721 4.940667 12.118871 43 H 4.149092 2.781711 2.084866 5.093275 12.399485 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617347 1.516418 0.000000 15 C 4.671293 4.121611 2.677686 1.553806 0.000000 16 C 5.078924 5.054111 3.893848 2.587368 1.485177 17 C 5.808369 5.750549 4.987138 3.821166 2.457697 18 C 6.371747 5.878877 5.296744 4.361470 2.818461 19 C 5.794099 4.924888 4.472263 3.852107 2.412325 20 C 4.845219 3.857235 3.147828 2.661542 1.475362 21 C 5.491021 4.794365 2.596848 1.472674 1.574181 22 C 6.620950 6.175797 3.877814 2.617459 2.674384 23 C 8.505670 8.401151 6.079051 4.784818 4.870529 24 C 8.805694 8.377616 6.027104 4.829428 4.734181 25 C 10.207649 9.648535 7.301625 6.183459 5.979943 26 C 11.287380 10.867196 8.477664 7.327541 7.201736 27 C 12.582126 12.060244 9.680665 8.578649 8.381645 28 C 12.898045 12.167762 9.858980 8.844915 8.526653 29 C 11.974363 11.100955 8.875752 7.931910 7.532317 30 C 10.607894 9.796091 7.549401 6.561431 6.196445 31 C 14.299089 13.507586 11.220244 10.243108 9.890443 32 H 1.080202 3.134259 4.461994 4.885001 5.445677 33 H 3.149835 1.080281 2.876448 4.058187 4.417591 34 H 5.159952 5.480440 4.171696 2.768437 2.226750 35 H 7.443095 6.928832 6.316725 5.341897 3.790606 36 H 5.964057 4.894538 2.761018 2.186141 2.209845 37 H 9.275506 9.323651 7.023604 5.725047 5.841746 38 H 11.207808 10.977165 8.574257 7.378785 7.371849 39 H 13.433111 12.999478 10.595732 9.473744 9.323063 40 H 12.410244 11.385725 9.264088 8.416703 7.935243 41 H 9.934276 8.985815 6.838211 5.935281 5.485164 42 H 4.143919 2.666088 1.087416 2.175393 2.895814 43 H 3.893048 3.176952 1.093744 2.118359 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745519 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328674 0.000000 21 C 2.636849 3.726710 4.044285 3.615650 2.649894 22 C 3.096315 4.133894 4.643010 4.572931 3.880846 23 C 4.720903 5.567081 6.299793 6.603898 6.139704 24 C 4.842327 5.577543 5.999996 6.180768 5.786185 25 C 6.106186 6.669272 6.902898 7.108081 6.858675 26 C 7.185415 7.738183 8.085899 8.398499 8.166553 27 C 8.395170 8.845870 9.060566 9.374165 9.232095 28 C 8.671349 9.023241 9.011980 9.237267 9.179294 29 C 7.811068 8.135681 7.976696 8.089825 8.045899 30 C 6.495230 6.917459 6.854031 6.941794 6.802593 31 C 10.039993 10.321360 10.227116 10.456828 10.465247 32 H 5.615908 6.274327 6.965819 6.538012 5.694153 33 H 5.520065 6.125497 6.004344 4.883144 3.866470 34 H 1.082884 2.109482 3.402505 3.827952 3.433444 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478975 4.380940 4.358139 3.684001 2.728038 37 H 5.538264 6.326238 7.149079 7.560652 7.142142 38 H 7.237576 7.865313 8.396906 8.771663 8.476547 39 H 9.261888 9.714696 10.001608 10.371876 10.229787 40 H 8.306398 8.542963 8.202913 8.235188 8.266161 41 H 5.937023 6.333136 6.118848 6.072968 5.935562 42 H 4.305254 5.242185 5.253393 4.230481 2.932719 43 H 4.676237 5.872497 6.281185 5.509591 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096941 4.721642 3.025051 2.507421 1.400789 27 C 7.281527 5.973491 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209630 4.268498 2.793600 29 C 6.486122 5.516508 4.953227 3.763932 2.421399 30 C 5.124793 4.130412 3.771742 2.484810 1.400264 31 C 8.829763 7.726979 6.623925 5.706902 4.232016 32 H 6.321306 7.339928 9.052542 9.476332 10.909270 33 H 4.999057 6.449846 8.782956 8.594983 9.769445 34 H 2.969140 3.077019 4.280067 4.703079 6.054300 35 H 4.841393 5.243125 6.652491 6.263846 6.981060 36 H 1.085548 2.129266 4.483626 3.906538 4.937326 37 H 4.931063 3.482312 1.080016 2.211309 2.944225 38 H 6.291858 4.839878 2.725613 2.734131 2.161298 39 H 8.227172 6.869161 5.071898 4.655412 3.406644 40 H 6.949094 6.155186 5.896398 4.634514 3.406246 41 H 4.466432 3.729714 4.035395 2.673208 2.145416 42 H 2.752651 4.145292 6.481076 6.199356 7.341288 43 H 3.076889 4.101361 6.080546 6.111888 7.380162 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414728 2.789896 2.408826 1.386845 0.000000 31 C 3.722482 2.455986 1.438417 2.456758 3.724438 32 H 11.926646 13.249839 13.639912 12.770325 11.392991 33 H 11.046706 12.169656 12.156913 11.016200 9.767004 34 H 6.987733 8.268401 8.716423 7.998931 6.666732 35 H 8.113792 8.972449 8.842484 7.824587 6.827722 36 H 6.255979 7.319335 7.302881 6.216853 4.927131 37 H 2.915000 4.248628 5.283832 5.309263 4.310820 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149288 1.083499 42 H 8.599510 9.712800 9.737403 8.652837 7.386893 43 H 8.469152 9.681040 9.932945 9.029707 7.719401 31 32 33 34 35 31 C 0.000000 32 H 15.055168 0.000000 33 H 13.448018 4.165316 0.000000 34 H 10.114873 5.563437 6.090512 0.000000 35 H 9.972482 8.010255 6.995544 4.185517 0.000000 36 H 8.621945 6.890956 4.865850 3.979691 5.081198 37 H 6.626604 9.742621 9.760784 4.969234 7.443501 38 H 4.587933 11.772315 11.255426 6.879427 8.490032 39 H 2.672046 14.060922 13.148005 9.054554 9.897437 40 H 2.673183 13.251738 11.202784 8.614214 7.985269 41 H 4.603184 10.767607 8.885501 6.259313 6.130402 42 H 11.044842 5.193442 2.568809 4.792209 6.214297 43 H 11.292345 4.797411 3.536029 4.764029 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605468 2.255814 0.000000 39 H 8.318933 4.703375 2.462611 0.000000 40 H 6.540177 6.331050 4.957273 4.297940 0.000000 41 H 4.123348 4.781267 4.293427 4.957437 2.486198 42 H 2.492685 7.489866 8.827413 10.679857 8.921171 43 H 3.226469 6.963456 8.497920 10.548395 9.471107 41 42 43 41 H 0.000000 42 H 6.570994 0.000000 43 H 7.095759 1.782416 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): 0.3255868 0.0636694 0.0617263 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 2864.6318229565 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000016 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1904. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2342 1831. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1904. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2019 750. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 4 cycles NFock= 4 Conv=0.15D-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 0.000001620 -0.000000425 0.000000018 2 9 -0.000000617 -0.000002212 0.000000406 3 9 -0.000001776 0.000001327 -0.000000106 4 8 0.000001136 0.000000719 -0.000000159 5 1 0.000001223 0.000000916 -0.000000239 6 7 -0.000000590 0.000002416 -0.000000314 7 7 0.000000571 0.000001709 -0.000000360 8 7 -0.000000086 0.000002150 -0.000000333 9 7 0.000000207 -0.000000169 0.000000006 10 7 -0.000000268 -0.000002100 0.000000355 11 6 0.000000309 0.000002011 -0.000000378 12 6 -0.000000728 0.000002551 -0.000000452 13 6 0.000000005 0.000002043 -0.000000309 14 6 0.000000254 0.000001054 -0.000000196 15 6 -0.000000531 0.000000235 -0.000000022 16 6 -0.000000262 -0.000000700 0.000000116 17 6 -0.000000888 -0.000001287 0.000000239 18 6 -0.000001836 -0.000001232 0.000000341 19 6 -0.000002237 -0.000000288 0.000000152 20 6 -0.000001569 0.000000492 -0.000000006 21 6 -0.000000094 0.000000655 -0.000000050 22 6 0.000000539 0.000000064 -0.000000063 23 6 0.000001691 -0.000000906 0.000000084 24 6 0.000000836 -0.000000734 0.000000098 25 6 0.000000639 -0.000001010 0.000000130 26 6 0.000001369 -0.000001478 0.000000117 27 6 0.000001091 -0.000001912 0.000000197 28 6 0.000000171 -0.000001595 0.000000214 29 6 -0.000000477 -0.000001016 0.000000093 30 6 -0.000000301 -0.000000874 0.000000098 31 6 -0.000000120 -0.000001780 0.000000522 32 1 0.000000671 0.000001781 -0.000000320 33 1 -0.000001408 0.000002874 -0.000000393 34 1 0.000000516 -0.000000892 0.000000115 35 1 -0.000002296 -0.000001782 0.000000411 36 1 -0.000000592 0.000001085 -0.000000146 37 1 0.000002284 -0.000001361 0.000000093 38 1 0.000002044 -0.000001613 0.000000177 39 1 0.000001621 -0.000002141 0.000000301 40 1 -0.000001249 -0.000000918 0.000000234 41 1 -0.000000830 -0.000000441 0.000000120 42 1 -0.000000648 0.000002318 -0.000000347 43 1 0.000000604 0.000002469 -0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002874 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 0.000000227 RMS 0.000000041 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 99 DE= -2.73D-11 DEPred=-1.59D-12 R= 1.72D+01 Trust test= 1.72D+01 RLast= 3.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00166 0.00240 0.00448 0.01076 0.01137 Eigenvalues --- 0.01340 0.01538 0.01589 0.01751 0.01795 Eigenvalues --- 0.01806 0.01896 0.01912 0.02047 0.02087 Eigenvalues --- 0.02100 0.02146 0.02152 0.02183 0.02190 Eigenvalues --- 0.02205 0.02219 0.02250 0.02362 0.02413 Eigenvalues --- 0.02511 0.02522 0.02562 0.02581 0.02645 Eigenvalues --- 0.03179 0.03388 0.04670 0.05329 0.05716 Eigenvalues --- 0.05886 0.06135 0.06551 0.07134 0.07628 Eigenvalues --- 0.08287 0.09073 0.09196 0.10982 0.12657 Eigenvalues --- 0.13142 0.14097 0.15761 0.15892 0.15965 Eigenvalues --- 0.15996 0.16006 0.16008 0.16049 0.16130 Eigenvalues --- 0.16592 0.17283 0.17916 0.20545 0.21043 Eigenvalues --- 0.21993 0.22234 0.22781 0.22922 0.23527 Eigenvalues --- 0.23841 0.24054 0.24364 0.24597 0.24988 Eigenvalues --- 0.25017 0.25345 0.25978 0.26261 0.28137 Eigenvalues --- 0.29427 0.29887 0.30931 0.31576 0.32989 Eigenvalues --- 0.33242 0.33527 0.34382 0.34453 0.34926 Eigenvalues --- 0.35033 0.35146 0.35259 0.35303 0.35402 Eigenvalues --- 0.35432 0.35507 0.35583 0.35712 0.35905 Eigenvalues --- 0.35967 0.36350 0.37152 0.40233 0.42187 Eigenvalues --- 0.42496 0.43615 0.45795 0.46093 0.46222 Eigenvalues --- 0.46746 0.47781 0.48422 0.48995 0.49391 Eigenvalues --- 0.50399 0.51071 0.52075 0.52312 0.53796 Eigenvalues --- 0.54843 0.55776 0.56943 0.58902 0.61426 Eigenvalues --- 0.64975 0.67341 1.29977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-3.56048652D-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= 1.66026837D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 -0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 -0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 -0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 -0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 -0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 -0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 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2.27677 -0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 -0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 -0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 -0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90258 0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 -0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10532 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13684 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12770 0.00000 0.00000 -0.00001 -0.00001 3.12770 D100 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 D103 3.13534 -0.00000 0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.917631D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582877 5.331210 7.264141 2 9 0 -1.125995 7.964923 3.820200 3 9 0 3.877103 9.621373 3.832073 4 8 0 3.100060 5.639934 4.899424 5 1 0 3.275079 5.388969 3.970584 6 7 0 5.296550 7.400558 0.961295 7 7 0 4.416028 5.999737 2.488760 8 7 0 4.967716 7.072055 3.097034 9 7 0 2.037247 7.549117 8.475045 10 7 0 -0.334684 9.377309 15.478926 11 6 0 4.635392 6.244791 1.209164 12 6 0 5.483597 7.895714 2.170859 13 6 0 4.926131 7.189514 4.545753 14 6 0 3.519081 6.945286 5.055740 15 6 0 2.407027 8.020745 4.910692 16 6 0 1.047495 7.532790 4.565263 17 6 0 0.103317 8.392314 4.139244 18 6 0 0.339759 9.824188 4.264383 19 6 0 1.628865 10.191348 4.201977 20 6 0 2.656127 9.361248 4.347048 21 6 0 3.043496 7.598260 6.287086 22 6 0 2.260644 6.935973 7.350810 23 6 0 0.956783 5.544713 8.846190 24 6 0 1.298771 6.773333 9.341067 25 6 0 0.947366 7.316159 10.666792 26 6 0 0.338615 6.517206 11.643165 27 6 0 0.005181 7.042987 12.881091 28 6 0 0.283827 8.385915 13.160692 29 6 0 0.897007 9.192523 12.196463 30 6 0 1.225063 8.656926 10.959994 31 6 0 -0.058790 8.935565 14.445037 32 1 0 4.306298 5.565840 0.436144 33 1 0 5.967356 8.828064 2.423263 34 1 0 0.817138 6.480079 4.671907 35 1 0 -0.478091 10.459469 4.598578 36 1 0 3.666275 8.391696 6.688358 37 1 0 0.375605 4.764118 9.314525 38 1 0 0.129804 5.471874 11.442302 39 1 0 -0.464978 6.421843 13.635075 40 1 0 1.111100 10.231524 12.420745 41 1 0 1.700029 9.271277 10.204381 42 1 0 5.297154 8.175393 4.815675 43 1 0 5.570573 6.422139 4.984053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112256 0.000000 3 F 5.953828 5.270194 0.000000 4 O 2.826489 4.942655 4.194626 0.000000 5 H 3.703296 5.101726 4.277249 0.977936 0.000000 6 N 7.602594 7.052725 3.897206 4.840788 4.145920 7 N 5.592668 6.028989 3.900151 2.769933 1.967385 8 N 5.643798 6.201088 2.868578 2.964409 2.541827 9 N 2.567460 5.643276 5.407079 4.190419 5.146711 10 N 9.355782 11.770595 12.387410 11.734194 12.703511 11 C 6.842165 6.555146 4.342345 4.042415 3.195047 12 C 6.908967 6.812622 2.884156 4.267887 3.794776 13 C 4.692577 6.144584 2.742943 2.420913 2.509731 14 C 3.351293 4.913547 2.964285 1.379840 1.912909 15 C 3.667635 3.697908 2.426222 2.479654 2.926356 16 C 3.523852 2.337929 3.592552 2.812044 3.148292 17 C 4.617840 1.340022 3.980753 4.139316 4.371339 18 C 5.543532 2.408858 3.569429 5.052773 5.326686 19 C 5.744555 3.562579 2.348675 4.833861 5.081968 20 C 5.089451 4.065923 1.350425 3.788189 4.037800 21 C 2.868373 4.858458 3.288613 2.400801 3.209482 22 C 1.744174 4.999327 4.712306 2.897176 3.853339 23 C 1.714776 5.954490 7.091459 4.492178 5.400952 24 C 2.544417 6.146490 6.716260 4.925183 5.887643 25 C 3.990229 7.183003 7.785291 6.380153 7.346530 26 C 4.704320 8.089483 9.119754 7.339838 8.292420 27 C 6.080249 9.177650 10.174703 8.674897 9.634580 28 C 6.766688 9.455666 10.072791 9.149870 10.118664 29 C 6.301425 8.704098 8.889765 8.409584 9.369489 30 C 4.984752 7.548708 7.666208 7.024839 7.983355 31 C 8.200714 10.722324 11.340044 10.581032 11.550203 32 H 7.354836 6.835001 5.306966 4.623999 3.686049 33 H 7.408491 7.280938 2.642582 4.951457 4.633565 34 H 2.936994 2.589581 4.465023 2.443223 2.779181 35 H 6.136111 2.692287 4.500850 6.010124 6.339608 36 H 3.746819 5.601278 3.116877 3.330628 4.068869 37 H 2.446052 6.533571 8.118540 5.261447 6.111881 38 H 4.425859 8.117189 9.443314 7.187483 8.107169 39 H 6.780264 9.957399 11.188812 9.467442 10.414280 40 H 7.129251 9.171229 9.043691 9.033766 9.976891 41 H 4.917607 7.102868 6.743036 6.579461 7.510880 42 H 5.280172 6.503238 2.252749 3.356008 3.545013 43 H 4.721297 6.969846 3.798684 2.592767 2.713641 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350639 0.000000 9 N 8.191554 6.625314 6.143145 0.000000 10 N 15.696495 14.238036 13.665317 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431800 12 C 1.320307 2.198976 1.342515 7.193067 14.599732 13 C 3.609721 2.430431 1.454067 4.890225 12.328703 14 C 4.486775 2.878883 2.439496 3.775194 11.375810 15 C 4.932718 3.739828 3.278185 3.614386 11.002038 16 C 5.573199 4.243717 4.211426 4.033147 11.154404 17 C 6.168680 5.200769 5.147005 4.821850 11.390806 18 C 6.430719 5.864745 5.509530 5.078099 11.243690 19 C 5.634043 5.317235 4.700937 5.040562 11.475529 20 C 4.720113 4.224955 3.485166 4.550516 11.526662 21 C 5.786138 4.343547 3.762439 2.408758 9.953243 22 C 7.089320 5.400161 5.043943 1.299906 8.874803 23 C 9.189630 7.251919 7.174479 2.307117 7.768518 24 C 9.305709 7.567685 7.248333 1.377382 6.864560 25 C 10.635751 8.980244 8.574615 2.458834 5.389678 26 C 11.809478 10.034750 9.735131 3.739943 4.831830 27 C 13.046378 11.337746 10.970659 4.878391 3.509033 28 C 13.225869 11.690127 11.177757 5.072475 2.596079 29 C 12.198202 10.808186 10.191499 4.224912 3.510808 30 C 10.868738 9.434231 8.851294 2.839341 4.834512 31 C 14.589284 13.099452 12.550522 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585214 16.197262 33 H 2.150605 3.226506 2.129980 7.328405 14.507506 34 H 5.889062 4.236610 4.478611 4.134654 11.247768 35 H 7.478854 6.949313 6.586807 5.461142 10.934972 36 H 6.036506 4.890831 4.041387 2.560453 9.708409 37 H 10.047038 8.027630 8.066675 3.349925 7.732133 38 H 11.843419 9.940637 9.778009 4.093640 5.635824 39 H 13.956281 12.175497 11.873804 5.844466 3.485907 40 H 12.524031 11.290478 10.572952 4.860206 3.488903 41 H 10.093027 8.809678 8.125806 2.463768 5.654390 42 H 3.931490 3.305207 2.068721 4.940668 12.118875 43 H 4.149093 2.781705 2.084866 5.093279 12.399494 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617344 1.516418 0.000000 15 C 4.671288 4.121602 2.677688 1.553807 0.000000 16 C 5.078912 5.054096 3.893847 2.587367 1.485176 17 C 5.808350 5.750527 4.987135 3.821164 2.457697 18 C 6.371727 5.878854 5.296743 4.361469 2.818460 19 C 5.794087 4.924869 4.472265 3.852109 2.412328 20 C 4.845215 3.857224 3.147830 2.661542 1.475362 21 C 5.491020 4.794361 2.596850 1.472674 1.574182 22 C 6.620949 6.175793 3.877815 2.617459 2.674385 23 C 8.505671 8.401148 6.079050 4.784818 4.870533 24 C 8.805694 8.377612 6.027104 4.829427 4.734183 25 C 10.207649 9.648531 7.301625 6.183459 5.979945 26 C 11.287377 10.867185 8.477651 7.327536 7.201747 27 C 12.582124 12.060234 9.680655 8.578645 8.381655 28 C 12.898044 12.167758 9.858983 8.844915 8.526654 29 C 11.974364 11.100958 8.875768 7.931915 7.532310 30 C 10.607895 9.796094 7.549417 6.561436 6.196437 31 C 14.299089 13.507583 11.220248 10.243108 9.890445 32 H 1.080202 3.134259 4.461994 4.885002 5.445674 33 H 3.149835 1.080281 2.876449 4.058181 4.417579 34 H 5.159943 5.480429 4.171694 2.768436 2.226750 35 H 7.443074 6.928809 6.316725 5.341897 3.790606 36 H 5.964056 4.894533 2.761021 2.186141 2.209844 37 H 9.275508 9.323649 7.023605 5.725049 5.841750 38 H 11.207802 10.977146 8.574230 7.378774 7.371866 39 H 13.433107 12.999465 10.595714 9.473737 9.323077 40 H 12.410247 11.385732 9.264113 8.416711 7.935230 41 H 9.934279 8.985824 6.838241 5.935291 5.485146 42 H 4.143920 2.666089 1.087416 2.175394 2.895821 43 H 3.893045 3.176955 1.093744 2.118358 3.545271 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456649 0.000000 19 C 2.745523 2.359609 1.341825 0.000000 20 C 2.445112 2.738403 2.363621 1.328675 0.000000 21 C 2.636851 3.726714 4.044289 3.615655 2.649892 22 C 3.096320 4.133902 4.643019 4.572938 3.880845 23 C 4.720913 5.567098 6.299808 6.603910 6.139706 24 C 4.842336 5.577560 6.000012 6.180779 5.786186 25 C 6.106195 6.669289 6.902915 7.108093 6.858675 26 C 7.185445 7.738232 8.085948 8.398532 8.166564 27 C 8.395196 8.845914 9.060611 9.374195 9.232104 28 C 8.671356 9.023256 9.011996 9.237277 9.179292 29 C 7.811055 8.135666 7.976680 8.089813 8.045887 30 C 6.495214 6.917439 6.854012 6.941780 6.802579 31 C 10.039999 10.321375 10.227132 10.456838 10.465246 32 H 5.615898 6.274309 6.965800 6.538002 5.694151 33 H 5.520048 6.125472 6.004317 4.883121 3.866454 34 H 1.082884 2.109482 3.402504 3.827956 3.433445 35 H 3.300602 2.195940 1.088186 2.160659 3.330567 36 H 3.478975 4.380942 4.358142 3.684003 2.728034 37 H 5.538273 6.326253 7.149093 7.560663 7.142144 38 H 7.237623 7.865388 8.396978 8.771711 8.476566 39 H 9.261925 9.714758 10.001671 10.371918 10.229802 40 H 8.306372 8.542926 8.202874 8.235159 8.266141 41 H 5.936985 6.333084 6.118793 6.072928 5.935535 42 H 4.305258 5.242190 5.253400 4.230490 2.932727 43 H 4.676234 5.872493 6.281184 5.509595 4.187855 21 22 23 24 25 21 C 0.000000 22 C 1.477494 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096937 4.721639 3.025053 2.507420 1.400788 27 C 7.281523 5.973489 4.408038 3.778605 2.421870 28 C 7.448666 6.305939 5.209628 4.268497 2.793600 29 C 6.486126 5.516510 4.953223 3.763932 2.421399 30 C 5.124797 4.130414 3.771739 2.484810 1.400264 31 C 8.829764 7.726979 6.623923 5.706902 4.232016 32 H 6.321307 7.339929 9.052545 9.476334 10.909271 33 H 4.999050 6.449840 8.782951 8.594976 9.769438 34 H 2.969141 3.077023 4.280076 4.703086 6.054307 35 H 4.841400 5.243137 6.652511 6.263868 6.981085 36 H 1.085548 2.129266 4.483626 3.906538 4.937326 37 H 4.931064 3.482313 1.080016 2.211308 2.944223 38 H 6.291849 4.839873 2.725618 2.734130 2.161298 39 H 8.227167 6.869158 5.071901 4.655412 3.406643 40 H 6.949101 6.155189 5.896393 4.634514 3.406246 41 H 4.466440 3.729719 4.035390 2.673208 2.145416 42 H 2.752655 4.145294 6.481076 6.199356 7.341288 43 H 3.076894 4.101364 6.080546 6.111890 7.380165 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926647 13.249840 13.639912 12.770325 11.392991 33 H 11.046691 12.169642 12.156906 11.016202 9.767006 34 H 6.987761 8.268424 8.716427 7.998917 6.666716 35 H 8.113856 8.972509 8.842508 7.824571 6.827702 36 H 6.255969 7.319328 7.302883 6.216863 4.927143 37 H 2.915004 4.248629 5.283828 5.309256 4.310812 38 H 1.084743 2.134020 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599495 9.712788 9.737406 8.652854 7.386912 43 H 8.469132 9.681025 9.932952 9.029735 7.719431 31 32 33 34 35 31 C 0.000000 32 H 15.055169 0.000000 33 H 13.448013 4.165316 0.000000 34 H 10.114877 5.563430 6.090498 0.000000 35 H 9.972505 8.010233 6.995517 4.185515 0.000000 36 H 8.621947 6.890956 4.865843 3.979691 5.081205 37 H 6.626600 9.742625 9.760780 4.969243 7.443519 38 H 4.587935 11.772316 11.255402 6.879473 8.490123 39 H 2.672046 14.060924 13.147986 9.054589 9.897519 40 H 2.673183 13.251738 11.202793 8.614188 7.985223 41 H 4.603185 10.767606 8.885511 6.259277 6.130338 42 H 11.044846 5.193443 2.568810 4.792212 6.214305 43 H 11.292354 4.797406 3.536037 4.764025 7.282511 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605450 2.255830 0.000000 39 H 8.318921 4.703379 2.462612 0.000000 40 H 6.540195 6.331041 4.957273 4.297940 0.000000 41 H 4.123373 4.781257 4.293427 4.957438 2.486198 42 H 2.492688 7.489866 8.827383 10.679837 8.921201 43 H 3.226478 6.963456 8.497879 10.548367 9.471151 41 42 43 41 H 0.000000 42 H 6.571029 0.000000 43 H 7.095810 1.782416 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): 0.3255869 0.0636694 0.0617263 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 2864.6317606575 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000045 0.000037 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2020. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2304 1639. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2020. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1795 1303. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001712 -0.000000573 -0.000000095 2 9 -0.000000674 -0.000002193 0.000000398 3 9 -0.000001874 0.000001363 -0.000000166 4 8 0.000001241 0.000000678 -0.000000262 5 1 0.000001149 0.000000907 -0.000000153 6 7 -0.000000709 0.000002452 -0.000000505 7 7 0.000000687 0.000001922 -0.000000260 8 7 -0.000000164 0.000002036 -0.000000383 9 7 0.000000165 -0.000000043 0.000000078 10 7 -0.000000253 -0.000002100 0.000000404 11 6 0.000000373 0.000001992 -0.000000479 12 6 -0.000000668 0.000002482 -0.000000259 13 6 0.000000031 0.000002107 -0.000000246 14 6 0.000000124 0.000000960 -0.000000093 15 6 -0.000000642 0.000000306 0.000000143 16 6 -0.000000125 -0.000000726 0.000000162 17 6 -0.000000753 -0.000001496 0.000000290 18 6 -0.000002151 -0.000000827 0.000000228 19 6 -0.000002294 -0.000000462 0.000000291 20 6 -0.000001226 0.000000378 0.000000001 21 6 -0.000000018 0.000000782 -0.000000387 22 6 0.000000418 0.000000023 0.000000104 23 6 0.000001551 -0.000001067 0.000000047 24 6 0.000001117 -0.000000524 -0.000000089 25 6 0.000000616 -0.000001015 0.000000075 26 6 0.000001219 -0.000001597 0.000000337 27 6 0.000001054 -0.000001760 0.000000222 28 6 0.000000192 -0.000001412 0.000000358 29 6 -0.000000540 -0.000001188 0.000000272 30 6 -0.000000235 -0.000000602 0.000000232 31 6 -0.000000034 -0.000001969 0.000000062 32 1 0.000000664 0.000001753 -0.000000266 33 1 -0.000001377 0.000002843 -0.000000394 34 1 0.000000530 -0.000000769 0.000000127 35 1 -0.000002241 -0.000001860 0.000000380 36 1 -0.000000644 0.000000937 -0.000000139 37 1 0.000002284 -0.000001355 0.000000058 38 1 0.000002018 -0.000001574 0.000000135 39 1 0.000001619 -0.000002107 0.000000242 40 1 -0.000001219 -0.000001017 0.000000209 41 1 -0.000000802 -0.000000506 0.000000142 42 1 -0.000000718 0.000002251 -0.000000364 43 1 0.000000597 0.000002570 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002843 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 0.000000236 RMS 0.000000060 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 18 100 DE= -2.96D-11 DEPred=-1.92D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 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 0 1 0 Eigenvalues --- 0.00195 0.00234 0.00430 0.01062 0.01144 Eigenvalues --- 0.01329 0.01539 0.01593 0.01751 0.01796 Eigenvalues --- 0.01809 0.01895 0.01912 0.02046 0.02087 Eigenvalues --- 0.02100 0.02146 0.02152 0.02183 0.02191 Eigenvalues --- 0.02205 0.02219 0.02250 0.02362 0.02409 Eigenvalues --- 0.02511 0.02523 0.02561 0.02582 0.02644 Eigenvalues --- 0.03174 0.03416 0.04679 0.05335 0.05717 Eigenvalues --- 0.05881 0.06125 0.06549 0.07134 0.07616 Eigenvalues --- 0.08282 0.09077 0.09196 0.10968 0.12654 Eigenvalues --- 0.13086 0.14138 0.15765 0.15890 0.15967 Eigenvalues --- 0.15996 0.16006 0.16008 0.16047 0.16130 Eigenvalues --- 0.16612 0.17311 0.17913 0.20545 0.21045 Eigenvalues --- 0.21991 0.22245 0.22768 0.22924 0.23530 Eigenvalues --- 0.23845 0.24047 0.24359 0.24597 0.24986 Eigenvalues --- 0.25020 0.25343 0.25967 0.26241 0.28137 Eigenvalues --- 0.29450 0.29895 0.30888 0.31574 0.33022 Eigenvalues --- 0.33256 0.33575 0.34383 0.34455 0.34916 Eigenvalues --- 0.35033 0.35146 0.35259 0.35305 0.35402 Eigenvalues --- 0.35432 0.35509 0.35584 0.35712 0.35903 Eigenvalues --- 0.35965 0.36349 0.37186 0.40167 0.42173 Eigenvalues --- 0.42497 0.43632 0.45796 0.46075 0.46209 Eigenvalues --- 0.46730 0.47781 0.48405 0.48990 0.49376 Eigenvalues --- 0.50337 0.51067 0.52066 0.52327 0.53789 Eigenvalues --- 0.54807 0.55761 0.56960 0.58896 0.61401 Eigenvalues --- 0.64964 0.67423 1.29983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-4.42677914D-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= 1.95134833D-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 3.29601 0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 -0.00000 0.00000 -0.00000 -0.00000 2.60288 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 -0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 -0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 -0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 -0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 -0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04093 -0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 -0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 -0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 -0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A26 2.03695 -0.00000 0.00000 0.00000 0.00000 2.03695 A27 2.14564 0.00000 0.00000 0.00000 0.00000 2.14564 A28 1.94359 -0.00000 0.00000 -0.00000 -0.00000 1.94359 A29 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A30 2.10554 0.00000 0.00000 0.00000 0.00000 2.10555 A31 2.10126 0.00000 0.00000 0.00000 0.00000 2.10126 A32 2.08428 -0.00000 0.00000 -0.00000 -0.00000 2.08428 A33 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11203 0.00000 0.00000 0.00000 0.00000 2.11204 A35 2.07474 -0.00000 0.00000 -0.00000 -0.00000 2.07474 A36 2.07906 0.00000 0.00000 0.00000 0.00000 2.07906 A37 2.00526 -0.00000 0.00000 -0.00000 -0.00000 2.00525 A38 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 A39 2.18534 0.00000 0.00000 0.00000 0.00000 2.18534 A40 2.17334 0.00000 0.00000 0.00000 0.00000 2.17335 A41 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 A42 2.13774 -0.00000 0.00000 0.00000 0.00000 2.13774 A43 2.07011 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09928 A63 2.07689 0.00000 0.00000 -0.00000 -0.00000 2.07689 A64 2.08816 0.00000 0.00000 0.00000 0.00000 2.08816 A65 2.10397 -0.00000 0.00000 0.00000 0.00000 2.10397 A66 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A67 2.09768 0.00000 0.00000 -0.00000 -0.00000 2.09768 A68 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A69 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A70 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A71 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A72 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A73 2.10547 -0.00000 0.00000 0.00000 0.00000 2.10547 A74 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A75 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A76 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 A77 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.01086 0.00000 0.00000 0.00000 0.00000 0.01086 D2 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D3 -0.01220 -0.00000 0.00000 -0.00000 -0.00000 -0.01220 D4 3.12469 -0.00000 0.00000 0.00000 0.00000 3.12469 D5 -0.87621 -0.00000 0.00000 -0.00001 -0.00001 -0.87622 D6 1.67597 -0.00000 0.00000 -0.00000 -0.00000 1.67597 D7 2.89628 -0.00000 0.00000 -0.00000 -0.00000 2.89628 D8 -0.00765 0.00000 0.00000 0.00000 0.00000 -0.00765 D9 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D10 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D11 -3.12491 -0.00000 0.00000 -0.00000 -0.00000 -3.12491 D12 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D13 3.13386 -0.00000 0.00000 -0.00000 -0.00000 3.13386 D14 0.00506 -0.00000 0.00000 -0.00000 -0.00000 0.00506 D15 -3.13656 0.00000 0.00000 0.00000 0.00000 -3.13656 D16 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D17 3.12794 0.00000 0.00000 0.00000 0.00000 3.12794 D18 -3.13764 0.00000 0.00000 0.00000 0.00000 -3.13764 D19 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D20 -0.85847 0.00000 0.00000 0.00001 0.00001 -0.85846 D21 -3.00827 0.00000 0.00000 0.00001 0.00001 -3.00826 D22 1.19651 0.00000 0.00000 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0.00000 -2.56303 D41 2.45539 0.00000 0.00000 0.00001 0.00001 2.45540 D42 -0.06254 0.00000 0.00000 0.00001 0.00001 -0.06254 D43 0.07343 -0.00000 0.00000 -0.00000 -0.00000 0.07343 D44 2.66170 -0.00000 0.00000 -0.00000 -0.00000 2.66170 D45 -2.38733 -0.00000 0.00000 -0.00000 -0.00000 -2.38733 D46 0.20095 -0.00000 0.00000 -0.00000 -0.00000 0.20094 D47 -2.88943 -0.00000 0.00000 -0.00000 -0.00000 -2.88943 D48 0.26671 -0.00000 0.00000 -0.00000 -0.00000 0.26670 D49 -0.30207 -0.00000 0.00000 -0.00000 -0.00000 -0.30208 D50 2.85406 -0.00000 0.00000 -0.00000 -0.00000 2.85406 D51 2.27139 0.00000 0.00000 -0.00000 -0.00000 2.27139 D52 -0.85566 0.00000 0.00000 -0.00000 -0.00000 -0.85566 D53 0.10087 0.00000 0.00000 0.00001 0.00001 0.10088 D54 3.08462 -0.00000 0.00000 0.00000 0.00000 3.08463 D55 -2.44613 0.00000 0.00000 0.00001 0.00001 -2.44612 D56 0.53763 -0.00000 0.00000 0.00000 0.00000 0.53763 D57 1.27398 0.00000 0.00000 0.00001 0.00001 1.27399 D58 -2.02546 -0.00000 0.00000 0.00001 0.00001 -2.02545 D59 -0.19238 -0.00000 0.00000 0.00000 0.00000 -0.19238 D60 -2.54931 -0.00000 0.00000 0.00000 0.00000 -2.54930 D61 2.32753 -0.00000 0.00000 0.00000 0.00000 2.32753 D62 -0.02939 -0.00000 0.00000 0.00000 0.00000 -0.02939 D63 3.13785 -0.00000 0.00000 0.00000 0.00000 3.13785 D64 -0.20508 -0.00000 0.00000 0.00000 0.00000 -0.20508 D65 -0.01840 -0.00000 0.00000 -0.00000 -0.00000 -0.01840 D66 2.92186 -0.00000 0.00000 0.00000 0.00000 2.92186 D67 -2.82269 -0.00000 0.00000 -0.00000 -0.00000 -2.82269 D68 0.53623 -0.00000 0.00000 0.00000 0.00000 0.53623 D69 0.51590 -0.00000 0.00000 -0.00000 -0.00000 0.51590 D70 -2.40836 0.00000 0.00000 0.00000 0.00000 -2.40836 D71 -0.28213 0.00000 0.00000 0.00000 0.00000 -0.28212 D72 2.62557 -0.00000 0.00000 -0.00000 -0.00000 2.62557 D73 2.72194 -0.00000 0.00000 -0.00001 -0.00001 2.72193 D74 -0.25476 -0.00000 0.00000 -0.00000 -0.00000 -0.25477 D75 -0.14305 -0.00000 0.00000 0.00000 0.00000 -0.14305 D76 2.98584 -0.00000 0.00000 0.00001 0.00001 2.98585 D77 1.17345 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0.00000 0.00000 0.00000 -0.00599 D96 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12770 -0.00000 0.00000 0.00000 0.00000 3.12770 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.629545D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582897 5.331204 7.264146 2 9 0 -1.126004 7.964898 3.820221 3 9 0 3.877081 9.621373 3.832049 4 8 0 3.100073 5.639934 4.899426 5 1 0 3.275088 5.388971 3.970585 6 7 0 5.296557 7.400560 0.961292 7 7 0 4.416028 5.999746 2.488759 8 7 0 4.967718 7.072064 3.097032 9 7 0 2.037248 7.549119 8.475043 10 7 0 -0.334684 9.377313 15.478923 11 6 0 4.635396 6.244796 1.209163 12 6 0 5.483604 7.895718 2.170855 13 6 0 4.926132 7.189528 4.545750 14 6 0 3.519084 6.945289 5.055739 15 6 0 2.407024 8.020742 4.910692 16 6 0 1.047492 7.532778 4.565271 17 6 0 0.103307 8.392296 4.139257 18 6 0 0.339741 9.824173 4.264393 19 6 0 1.628844 10.191336 4.201980 20 6 0 2.656113 9.361244 4.347042 21 6 0 3.043498 7.598263 6.287085 22 6 0 2.260652 6.935972 7.350811 23 6 0 0.956798 5.544708 8.846193 24 6 0 1.298776 6.773333 9.341066 25 6 0 0.947367 7.316160 10.666790 26 6 0 0.338567 6.517222 11.643145 27 6 0 0.005133 7.043005 12.881070 28 6 0 0.283827 8.385919 13.160689 29 6 0 0.897053 9.192512 12.196478 30 6 0 1.225109 8.656915 10.960009 31 6 0 -0.058790 8.935570 14.445034 32 1 0 4.306300 5.565844 0.436145 33 1 0 5.967366 8.828067 2.423258 34 1 0 0.817143 6.480066 4.671917 35 1 0 -0.478111 10.459449 4.598594 36 1 0 3.666275 8.391701 6.688356 37 1 0 0.375629 4.764108 9.314530 38 1 0 0.129715 5.471901 11.442268 39 1 0 -0.465064 6.421871 13.635040 40 1 0 1.111182 10.231503 12.420773 41 1 0 1.700111 9.271254 10.204410 42 1 0 5.297144 8.175412 4.815667 43 1 0 5.570581 6.422162 4.984054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112252 0.000000 3 F 5.953832 5.270190 0.000000 4 O 2.826489 4.942658 4.194626 0.000000 5 H 3.703295 5.101728 4.277244 0.977936 0.000000 6 N 7.602597 7.052747 3.897200 4.840790 4.145922 7 N 5.592665 6.028992 3.900138 2.769931 1.967384 8 N 5.643798 6.201098 2.868574 2.964409 2.541829 9 N 2.567461 5.643262 5.407089 4.190420 5.146711 10 N 9.355783 11.770575 12.387421 11.734194 12.703510 11 C 6.842165 6.555159 4.342332 4.042415 3.195047 12 C 6.908970 6.812644 2.884158 4.267890 3.794780 13 C 4.692576 6.144587 2.742945 2.420913 2.509734 14 C 3.351292 4.913548 2.964288 1.379839 1.912909 15 C 3.667635 3.697909 2.426223 2.479655 2.926355 16 C 3.523850 2.337929 3.592550 2.812047 3.148293 17 C 4.617836 1.340022 3.980750 4.139319 4.371340 18 C 5.543530 2.408859 3.569429 5.052777 5.326688 19 C 5.744551 3.562577 2.348675 4.833860 5.081965 20 C 5.089452 4.065924 1.350424 3.788189 4.037797 21 C 2.868373 4.858455 3.288622 2.400802 3.209482 22 C 1.744174 4.999319 4.712314 2.897176 3.853339 23 C 1.714776 5.954476 7.091465 4.492178 5.400951 24 C 2.544417 6.146472 6.716268 4.925184 5.887643 25 C 3.990230 7.182982 7.785301 6.380154 7.346530 26 C 4.704320 8.089430 9.119761 7.339843 8.292423 27 C 6.080250 9.177600 10.174711 8.674901 9.634583 28 C 6.766689 9.455645 10.072802 9.149871 10.118664 29 C 6.301427 8.704107 8.889778 8.409582 9.369487 30 C 4.984754 7.548722 7.666221 7.024837 7.983353 31 C 8.200715 10.722304 11.340055 10.581033 11.550203 32 H 7.354834 6.835010 5.306950 4.623997 3.686048 33 H 7.408497 7.280966 2.642597 4.951461 4.633569 34 H 2.936992 2.589581 4.465020 2.443226 2.779182 35 H 6.136109 2.692288 4.500850 6.010127 6.339609 36 H 3.746818 5.601276 3.116892 3.330628 4.068869 37 H 2.446051 6.533558 8.118545 5.261446 6.111879 38 H 4.425859 8.117109 9.443319 7.187492 8.107175 39 H 6.780264 9.957331 11.188818 9.467448 10.414284 40 H 7.129253 9.171259 9.043706 9.033762 9.976887 41 H 4.917610 7.102912 6.743053 6.579455 7.510875 42 H 5.280171 6.503235 2.252751 3.356008 3.545015 43 H 4.721296 6.969850 3.798685 2.592770 2.713649 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191558 6.625311 6.143146 0.000000 10 N 15.696498 14.238033 13.665317 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431799 12 C 1.320307 2.198975 1.342515 7.193072 14.599735 13 C 3.609721 2.430432 1.454067 4.890225 12.328701 14 C 4.486778 2.878879 2.439497 3.775194 11.375809 15 C 4.932726 3.739824 3.278187 3.614382 11.002034 16 C 5.573212 4.243716 4.211432 4.033138 11.154395 17 C 6.168699 5.200770 5.147014 4.821837 11.390791 18 C 6.430739 5.864745 5.509538 5.078087 11.243674 19 C 5.634057 5.317231 4.700941 5.040553 11.475518 20 C 4.720120 4.224949 3.485167 4.550514 11.526660 21 C 5.786141 4.343544 3.762439 2.408758 9.953242 22 C 7.089324 5.400159 5.043944 1.299906 8.874803 23 C 9.189633 7.251917 7.174479 2.307116 7.768519 24 C 9.305713 7.567682 7.248334 1.377382 6.864560 25 C 10.635754 8.980242 8.574617 2.458834 5.389678 26 C 11.809485 10.034752 9.735140 3.739946 4.831830 27 C 13.046384 11.337747 10.970666 4.878393 3.509033 28 C 13.225872 11.690124 11.177757 5.072475 2.596079 29 C 12.198202 10.808180 10.191493 4.224910 3.510808 30 C 10.868738 9.434225 8.851288 2.839338 4.834512 31 C 14.589287 13.099449 12.550522 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585212 16.197259 33 H 2.150605 3.226506 2.129980 7.328413 14.507512 34 H 5.889075 4.236610 4.478616 4.134646 11.247761 35 H 7.478874 6.949313 6.586815 5.461127 10.934951 36 H 6.036509 4.890828 4.041387 2.560454 9.708407 37 H 10.047039 8.027626 8.066674 3.349926 7.732137 38 H 11.843430 9.940644 9.778024 4.093646 5.635823 39 H 13.956289 12.175501 11.873815 5.844469 3.485906 40 H 12.524029 11.290468 10.572941 4.860202 3.488904 41 H 10.093025 8.809667 8.125793 2.463761 5.654390 42 H 3.931489 3.305206 2.068721 4.940668 12.118873 43 H 4.149092 2.781712 2.084866 5.093278 12.399490 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617348 1.516418 0.000000 15 C 4.671289 4.121612 2.677687 1.553807 0.000000 16 C 5.078918 5.054111 3.893848 2.587367 1.485177 17 C 5.808359 5.750547 4.987136 3.821165 2.457697 18 C 6.371736 5.878875 5.296744 4.361470 2.818461 19 C 5.794090 4.924886 4.472263 3.852107 2.412326 20 C 4.845214 3.857235 3.147828 2.661542 1.475362 21 C 5.491020 4.794366 2.596848 1.472674 1.574181 22 C 6.620949 6.175797 3.877814 2.617459 2.674384 23 C 8.505671 8.401152 6.079050 4.784818 4.870530 24 C 8.805693 8.377617 6.027105 4.829427 4.734180 25 C 10.207649 9.648536 7.301626 6.183459 5.979941 26 C 11.287380 10.867195 8.477663 7.327541 7.201737 27 C 12.582126 12.060243 9.680664 8.578649 8.381645 28 C 12.898044 12.167762 9.858982 8.844915 8.526651 29 C 11.974361 11.100956 8.875757 7.931911 7.532313 30 C 10.607892 9.796093 7.549405 6.561432 6.196441 31 C 14.299088 13.507586 11.220246 10.243108 9.890441 32 H 1.080202 3.134259 4.461995 4.885000 5.445672 33 H 3.149835 1.080281 2.876448 4.058188 4.417594 34 H 5.159949 5.480442 4.171696 2.768436 2.226750 35 H 7.443084 6.928829 6.316725 5.341897 3.790607 36 H 5.964055 4.894537 2.761018 2.186141 2.209845 37 H 9.275507 9.323652 7.023603 5.725047 5.841748 38 H 11.207808 10.977163 8.574253 7.378783 7.371852 39 H 13.433111 12.999477 10.595729 9.473743 9.323064 40 H 12.410242 11.385727 9.264094 8.416705 7.935237 41 H 9.934275 8.985818 6.838218 5.935283 5.485158 42 H 4.143919 2.666088 1.087416 2.175393 2.895816 43 H 3.893049 3.176951 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636849 3.726711 4.044287 3.615651 2.649893 22 C 3.096315 4.133896 4.643013 4.572932 3.880845 23 C 4.720905 5.567086 6.299799 6.603901 6.139705 24 C 4.842327 5.577545 5.999999 6.180769 5.786184 25 C 6.106184 6.669272 6.902900 7.108081 6.858673 26 C 7.185418 7.738190 8.085908 8.398504 8.166554 27 C 8.395172 8.845876 9.060573 9.374169 9.232094 28 C 8.671347 9.023240 9.011980 9.237266 9.179291 29 C 7.811061 8.135674 7.976689 8.089819 8.045894 30 C 6.495222 6.917451 6.854024 6.941788 6.802587 31 C 10.039990 10.321359 10.227115 10.456826 10.465244 32 H 5.615901 6.274315 6.965805 6.538001 5.694146 33 H 5.520068 6.125499 6.004346 4.883147 3.866474 34 H 1.082884 2.109481 3.402504 3.827953 3.433445 35 H 3.300602 2.195941 1.088185 2.160659 3.330569 36 H 3.478974 4.380941 4.358142 3.684002 2.728038 37 H 5.538267 6.326243 7.149085 7.560656 7.142143 38 H 7.237584 7.865327 8.396920 8.771671 8.476550 39 H 9.261893 9.714706 10.001619 10.371882 10.229788 40 H 8.306388 8.542950 8.202900 8.235178 8.266153 41 H 5.937011 6.333122 6.118834 6.072956 5.935553 42 H 4.305255 5.242186 5.253395 4.230483 2.932721 43 H 4.676236 5.872495 6.281185 5.509592 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096941 4.721641 3.025051 2.507421 1.400789 27 C 7.281526 5.973491 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209630 4.268498 2.793600 29 C 6.486123 5.516508 4.953226 3.763932 2.421399 30 C 5.124793 4.130412 3.771742 2.484811 1.400264 31 C 8.829763 7.726979 6.623925 5.706902 4.232017 32 H 6.321305 7.339927 9.052542 9.476331 10.909268 33 H 4.999058 6.449847 8.782957 8.594983 9.769446 34 H 2.969139 3.077018 4.280068 4.703077 6.054297 35 H 4.841396 5.243130 6.652499 6.263851 6.981064 36 H 1.085548 2.129266 4.483625 3.906538 4.937326 37 H 4.931063 3.482312 1.080016 2.211309 2.944225 38 H 6.291856 4.839877 2.725614 2.734131 2.161298 39 H 8.227171 6.869160 5.071899 4.655412 3.406644 40 H 6.949096 6.155186 5.896397 4.634514 3.406246 41 H 4.466433 3.729715 4.035395 2.673208 2.145416 42 H 2.752652 4.145293 6.481076 6.199356 7.341288 43 H 3.076890 4.101363 6.080546 6.111890 7.380165 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926646 13.249838 13.639910 12.770322 11.392988 33 H 11.046705 12.169655 12.156913 11.016203 9.767007 34 H 6.987735 8.268401 8.716419 7.998923 6.666724 35 H 8.113804 8.972460 8.842486 7.824580 6.827715 36 H 6.255977 7.319334 7.302882 6.216856 4.927134 37 H 2.915001 4.248628 5.283832 5.309262 4.310819 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149288 1.083499 42 H 8.599508 9.712799 9.737405 8.652841 7.386898 43 H 8.469150 9.681040 9.932949 9.029716 7.719410 31 32 33 34 35 31 C 0.000000 32 H 15.055166 0.000000 33 H 13.448019 4.165316 0.000000 34 H 10.114869 5.563433 6.090515 0.000000 35 H 9.972483 8.010240 6.995546 4.185516 0.000000 36 H 8.621946 6.890954 4.865850 3.979690 5.081202 37 H 6.626604 9.742622 9.760785 4.969236 7.443509 38 H 4.587934 11.772316 11.255423 6.879433 8.490050 39 H 2.672046 14.060922 13.148003 9.054558 9.897452 40 H 2.673183 13.251734 11.202788 8.614204 7.985255 41 H 4.603185 10.767604 8.885505 6.259300 6.130386 42 H 11.044844 5.193441 2.568809 4.792210 6.214299 43 H 11.292351 4.797412 3.536028 4.764028 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605465 2.255817 0.000000 39 H 8.318931 4.703376 2.462611 0.000000 40 H 6.540181 6.331049 4.957273 4.297940 0.000000 41 H 4.123354 4.781266 4.293427 4.957438 2.486198 42 H 2.492685 7.489865 8.827408 10.679854 8.921178 43 H 3.226471 6.963455 8.497914 10.548392 9.471120 41 42 43 41 H 0.000000 42 H 6.571002 0.000000 43 H 7.095772 1.782416 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): 0.3255870 0.0636694 0.0617263 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 2864.6318836612 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000042 -0.000033 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2499. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 2530 1772. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1189 250. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001647 -0.000000309 -0.000000001 2 9 -0.000000569 -0.000002189 0.000000418 3 9 -0.000001854 0.000001325 -0.000000082 4 8 0.000001127 0.000000707 -0.000000177 5 1 0.000001228 0.000000924 -0.000000214 6 7 -0.000000530 0.000002495 -0.000000285 7 7 0.000000601 0.000001708 -0.000000327 8 7 -0.000000075 0.000002181 -0.000000339 9 7 0.000000271 -0.000000234 0.000000045 10 7 -0.000000289 -0.000002070 0.000000435 11 6 0.000000282 0.000002002 -0.000000294 12 6 -0.000000807 0.000002506 -0.000000480 13 6 0.000000056 0.000002001 -0.000000408 14 6 0.000000237 0.000001020 -0.000000276 15 6 -0.000000550 0.000000365 -0.000000053 16 6 -0.000000254 -0.000000658 0.000000112 17 6 -0.000000964 -0.000001476 0.000000258 18 6 -0.000001807 -0.000001256 0.000000316 19 6 -0.000001836 -0.000000354 0.000000163 20 6 -0.000001782 0.000000555 -0.000000098 21 6 -0.000000158 0.000000592 0.000000030 22 6 0.000000537 -0.000000006 -0.000000169 23 6 0.000001752 -0.000000806 0.000000098 24 6 0.000000658 -0.000000809 0.000000234 25 6 0.000000659 -0.000001012 0.000000119 26 6 0.000001396 -0.000001383 0.000000085 27 6 0.000001123 -0.000001774 0.000000255 28 6 0.000000131 -0.000001640 0.000000287 29 6 -0.000000519 -0.000001063 0.000000141 30 6 -0.000000342 -0.000000969 0.000000119 31 6 -0.000000049 -0.000001892 0.000000251 32 1 0.000000672 0.000001768 -0.000000346 33 1 -0.000001424 0.000002861 -0.000000398 34 1 0.000000512 -0.000000907 0.000000112 35 1 -0.000002391 -0.000001719 0.000000450 36 1 -0.000000546 0.000001154 -0.000000112 37 1 0.000002285 -0.000001342 0.000000113 38 1 0.000002072 -0.000001641 0.000000176 39 1 0.000001657 -0.000002123 0.000000270 40 1 -0.000001264 -0.000000923 0.000000224 41 1 -0.000000841 -0.000000420 0.000000100 42 1 -0.000000649 0.000002342 -0.000000323 43 1 0.000000597 0.000002471 -0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002861 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 0.000000321 RMS 0.000000059 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 18 101 DE= 5.64D-11 DEPred=-1.63D-11 R=-3.46D+00 Trust test=-3.46D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 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 0 1 Eigenvalues --- 0.00137 0.00246 0.00439 0.01077 0.01147 Eigenvalues --- 0.01344 0.01540 0.01593 0.01757 0.01796 Eigenvalues --- 0.01808 0.01899 0.01912 0.02048 0.02087 Eigenvalues --- 0.02100 0.02146 0.02152 0.02183 0.02191 Eigenvalues --- 0.02205 0.02219 0.02251 0.02363 0.02413 Eigenvalues --- 0.02511 0.02524 0.02561 0.02582 0.02645 Eigenvalues --- 0.03177 0.03436 0.04660 0.05336 0.05722 Eigenvalues --- 0.05882 0.06192 0.06555 0.07135 0.07635 Eigenvalues --- 0.08290 0.09086 0.09201 0.11086 0.12700 Eigenvalues --- 0.13129 0.14237 0.15771 0.15894 0.15969 Eigenvalues --- 0.15997 0.16006 0.16008 0.16053 0.16135 Eigenvalues --- 0.16618 0.17382 0.17923 0.20548 0.21102 Eigenvalues --- 0.21998 0.22254 0.22797 0.22928 0.23538 Eigenvalues --- 0.23852 0.24046 0.24366 0.24602 0.24995 Eigenvalues --- 0.25023 0.25354 0.25986 0.26269 0.28188 Eigenvalues --- 0.29459 0.29907 0.30978 0.31613 0.33014 Eigenvalues --- 0.33254 0.33542 0.34388 0.34459 0.34933 Eigenvalues --- 0.35034 0.35146 0.35261 0.35308 0.35402 Eigenvalues --- 0.35433 0.35508 0.35585 0.35715 0.35905 Eigenvalues --- 0.35967 0.36356 0.37230 0.40219 0.42181 Eigenvalues --- 0.42497 0.43682 0.45797 0.46088 0.46333 Eigenvalues --- 0.46775 0.47777 0.48450 0.49022 0.49455 Eigenvalues --- 0.50407 0.51139 0.52090 0.52312 0.53832 Eigenvalues --- 0.54845 0.55769 0.56949 0.58953 0.61402 Eigenvalues --- 0.64967 0.67410 1.29983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-7.49546989D-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: 0.38514 0.61486 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 -0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 -0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 -0.00000 0.00000 2.55942 R8 2.49502 -0.00000 -0.00000 0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 -0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 -0.00000 0.00000 2.53699 R12 2.74779 -0.00000 -0.00000 0.00000 -0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 0.00000 0.00000 -0.00000 0.00000 2.60288 R15 2.18766 0.00000 -0.00000 0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 -0.00000 0.00000 2.04129 R17 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 0.00000 -0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 -0.00000 0.00000 2.06688 R21 2.93627 0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 0.00000 -0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 -0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 -0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 -0.00000 0.00000 2.97477 R26 2.54359 -0.00000 0.00000 -0.00000 0.00000 2.54359 R27 2.04635 0.00000 0.00000 -0.00000 0.00000 2.04635 R28 2.75267 0.00000 -0.00000 0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 -0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00000 0.00000 2.51083 R32 2.79206 0.00000 -0.00000 0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 -0.00000 0.00000 2.05139 R34 2.58511 -0.00000 -0.00000 0.00000 -0.00000 2.58511 R35 2.04093 -0.00000 0.00000 -0.00000 0.00000 2.04093 R36 2.78739 -0.00000 -0.00000 0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 -0.00000 0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 -0.00000 0.00000 -0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 -0.00000 0.00000 2.04987 R41 2.64513 -0.00000 -0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 0.00000 0.00000 -0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 -0.00000 0.00000 2.71821 R45 2.62076 0.00000 0.00000 -0.00000 0.00000 2.62076 R46 2.04899 0.00000 0.00000 -0.00000 0.00000 2.04899 R47 2.04752 0.00000 0.00000 -0.00000 0.00000 2.04752 A1 1.55228 0.00000 0.00000 -0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 -0.00000 0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 -0.00000 -0.00000 0.00000 -0.00000 2.09573 A7 2.27677 0.00000 0.00000 -0.00000 0.00000 2.27677 A8 1.95007 0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 -0.00000 -0.00000 0.00000 -0.00000 2.15810 A11 2.12460 0.00000 0.00000 -0.00000 0.00000 2.12460 A12 1.92569 0.00000 -0.00000 0.00000 -0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 0.00000 2.14170 A15 1.92687 -0.00000 -0.00000 0.00000 -0.00000 1.92687 A16 1.88682 0.00000 0.00000 -0.00000 0.00000 1.88682 A17 1.90258 0.00000 -0.00000 0.00000 -0.00000 1.90258 A18 1.95965 0.00000 0.00000 -0.00000 0.00000 1.95965 A19 1.87438 0.00000 -0.00000 0.00000 -0.00000 1.87438 A20 1.91302 -0.00000 0.00000 -0.00000 0.00000 1.91302 A21 1.97799 -0.00000 -0.00000 0.00000 -0.00000 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3.08463 D55 -2.44612 0.00000 -0.00001 0.00000 -0.00001 -2.44612 D56 0.53763 0.00000 -0.00000 0.00000 -0.00000 0.53763 D57 1.27399 0.00000 -0.00001 0.00000 -0.00001 1.27398 D58 -2.02545 0.00000 -0.00000 0.00000 -0.00000 -2.02545 D59 -0.19238 0.00000 -0.00000 0.00000 -0.00000 -0.19238 D60 -2.54930 0.00000 -0.00000 0.00000 -0.00000 -2.54930 D61 2.32753 0.00000 -0.00000 0.00000 -0.00000 2.32753 D62 -0.02939 0.00000 -0.00000 0.00000 0.00000 -0.02939 D63 3.13785 0.00000 -0.00000 0.00000 -0.00000 3.13785 D64 -0.20508 0.00000 -0.00000 0.00000 -0.00000 -0.20508 D65 -0.01840 0.00000 0.00000 -0.00000 0.00000 -0.01840 D66 2.92186 0.00000 -0.00000 -0.00000 -0.00000 2.92186 D67 -2.82269 0.00000 0.00000 -0.00000 -0.00000 -2.82269 D68 0.53623 0.00000 -0.00000 -0.00000 -0.00000 0.53623 D69 0.51590 0.00000 0.00000 -0.00000 0.00000 0.51590 D70 -2.40836 -0.00000 -0.00000 -0.00000 -0.00000 -2.40836 D71 -0.28212 -0.00000 -0.00000 0.00000 -0.00000 -0.28212 D72 2.62557 0.00000 0.00000 0.00000 0.00000 2.62557 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0.00000 -0.00000 0.00000 0.00748 D92 -3.12393 0.00000 0.00000 0.00000 0.00000 -3.12393 D93 3.13492 -0.00000 -0.00000 0.00000 -0.00000 3.13492 D94 -0.00544 0.00000 -0.00000 0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 -0.00000 0.00000 -0.00000 -0.00599 D96 3.13684 0.00000 -0.00000 -0.00000 -0.00000 3.13684 D97 -0.00384 0.00000 -0.00000 0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12770 -0.00000 -0.00000 -0.00000 -0.00000 3.12770 D100 -0.00897 -0.00000 -0.00000 0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 -0.00000 0.00000 -0.00000 -0.00136 D102 -3.14007 -0.00000 -0.00000 0.00000 0.00000 -3.14007 D103 3.13534 -0.00000 -0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 -0.00000 0.00000 -0.00000 -0.00336 D105 0.00282 -0.00000 0.00000 -0.00000 0.00000 0.00283 D106 -3.14003 -0.00000 0.00000 -0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 -0.00000 -0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 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 0.000018 0.000004 NO Predicted change in Energy=-2.653554D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582884 5.331208 7.264143 2 9 0 -1.125999 7.964914 3.820209 3 9 0 3.877093 9.621373 3.832061 4 8 0 3.100065 5.639934 4.899425 5 1 0 3.275082 5.388970 3.970585 6 7 0 5.296555 7.400558 0.961294 7 7 0 4.416028 5.999740 2.488760 8 7 0 4.967717 7.072058 3.097034 9 7 0 2.037247 7.549119 8.475044 10 7 0 -0.334682 9.377309 15.478926 11 6 0 4.635395 6.244792 1.209164 12 6 0 5.483601 7.895714 2.170858 13 6 0 4.926131 7.189520 4.545752 14 6 0 3.519082 6.945288 5.055740 15 6 0 2.407025 8.020744 4.910691 16 6 0 1.047493 7.532786 4.565266 17 6 0 0.103313 8.392308 4.139249 18 6 0 0.339752 9.824183 4.264386 19 6 0 1.628857 10.191343 4.201978 20 6 0 2.656121 9.361247 4.347045 21 6 0 3.043496 7.598262 6.287085 22 6 0 2.260647 6.935973 7.350810 23 6 0 0.956788 5.544712 8.846191 24 6 0 1.298772 6.773334 9.341066 25 6 0 0.947366 7.316160 10.666791 26 6 0 0.338597 6.517212 11.643157 27 6 0 0.005164 7.042993 12.881083 28 6 0 0.283828 8.385916 13.160691 29 6 0 0.897024 9.192519 12.196469 30 6 0 1.225079 8.656922 10.960000 31 6 0 -0.058788 8.935566 14.445037 32 1 0 4.306300 5.565840 0.436145 33 1 0 5.967361 8.828064 2.423261 34 1 0 0.817139 6.480075 4.671912 35 1 0 -0.478099 10.459462 4.598583 36 1 0 3.666275 8.391698 6.688357 37 1 0 0.375613 4.764115 9.314526 38 1 0 0.129771 5.471884 11.442288 39 1 0 -0.465009 6.421853 13.635062 40 1 0 1.111130 10.231516 12.420756 41 1 0 1.700058 9.271269 10.204392 42 1 0 5.297149 8.175401 4.815672 43 1 0 5.570576 6.422149 4.984054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112253 0.000000 3 F 5.953830 5.270192 0.000000 4 O 2.826489 4.942656 4.194626 0.000000 5 H 3.703295 5.101727 4.277246 0.977936 0.000000 6 N 7.602595 7.052736 3.897203 4.840789 4.145921 7 N 5.592666 6.028991 3.900145 2.769932 1.967384 8 N 5.643798 6.201093 2.868576 2.964409 2.541828 9 N 2.567461 5.643270 5.407084 4.190420 5.146711 10 N 9.355782 11.770587 12.387416 11.734194 12.703510 11 C 6.842165 6.555153 4.342339 4.042415 3.195047 12 C 6.908968 6.812633 2.884157 4.267888 3.794778 13 C 4.692576 6.144585 2.742944 2.420913 2.509733 14 C 3.351292 4.913547 2.964286 1.379840 1.912909 15 C 3.667635 3.697909 2.426222 2.479654 2.926356 16 C 3.523851 2.337929 3.592551 2.812045 3.148293 17 C 4.617838 1.340022 3.980752 4.139317 4.371339 18 C 5.543531 2.408858 3.569429 5.052775 5.326687 19 C 5.744553 3.562578 2.348675 4.833861 5.081967 20 C 5.089451 4.065924 1.350424 3.788189 4.037798 21 C 2.868373 4.858456 3.288617 2.400801 3.209482 22 C 1.744174 4.999323 4.712310 2.897176 3.853339 23 C 1.714776 5.954483 7.091462 4.492178 5.400951 24 C 2.544417 6.146482 6.716264 4.925183 5.887643 25 C 3.990230 7.182994 7.785296 6.380153 7.346530 26 C 4.704320 8.089462 9.119758 7.339840 8.292421 27 C 6.080249 9.177630 10.174708 8.674898 9.634581 28 C 6.766689 9.455657 10.072797 9.149870 10.118663 29 C 6.301426 8.704100 8.889772 8.409584 9.369489 30 C 4.984753 7.548712 7.666215 7.024838 7.983354 31 C 8.200715 10.722316 11.340050 10.581032 11.550203 32 H 7.354835 6.835007 5.306958 4.623998 3.686048 33 H 7.408493 7.280951 2.642589 4.951459 4.633567 34 H 2.936992 2.589581 4.465022 2.443224 2.779182 35 H 6.136111 2.692287 4.500850 6.010126 6.339609 36 H 3.746818 5.601277 3.116885 3.330628 4.068869 37 H 2.446052 6.533565 8.118543 5.261446 6.111880 38 H 4.425859 8.117158 9.443317 7.187486 8.107171 39 H 6.780264 9.957373 11.188816 9.467444 10.414281 40 H 7.129251 9.171239 9.043699 9.033764 9.976890 41 H 4.917609 7.102883 6.743044 6.579459 7.510878 42 H 5.280171 6.503236 2.252750 3.356008 3.545014 43 H 4.721297 6.969848 3.798684 2.592769 2.713645 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191556 6.625312 6.143145 0.000000 10 N 15.696497 14.238035 13.665317 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431799 12 C 1.320307 2.198976 1.342515 7.193069 14.599733 13 C 3.609721 2.430431 1.454067 4.890225 12.328701 14 C 4.486776 2.878881 2.439497 3.775194 11.375809 15 C 4.932722 3.739827 3.278186 3.614384 11.002037 16 C 5.573206 4.243717 4.211429 4.033143 11.154400 17 C 6.168689 5.200770 5.147009 4.821844 11.390801 18 C 6.430728 5.864746 5.509534 5.078094 11.243685 19 C 5.634050 5.317234 4.700939 5.040558 11.475526 20 C 4.720116 4.224952 3.485167 4.550515 11.526662 21 C 5.786139 4.343546 3.762439 2.408758 9.953243 22 C 7.089322 5.400160 5.043943 1.299906 8.874803 23 C 9.189631 7.251918 7.174479 2.307117 7.768518 24 C 9.305711 7.567683 7.248333 1.377382 6.864560 25 C 10.635752 8.980243 8.574616 2.458834 5.389678 26 C 11.809481 10.034750 9.735134 3.739945 4.831830 27 C 13.046380 11.337746 10.970661 4.878392 3.509033 28 C 13.225870 11.690125 11.177757 5.072475 2.596079 29 C 12.198202 10.808184 10.191497 4.224912 3.510808 30 C 10.868738 9.434229 8.851292 2.839340 4.834512 31 C 14.589286 13.099450 12.550521 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585213 16.197261 33 H 2.150605 3.226506 2.129980 7.328409 14.507509 34 H 5.889069 4.236611 4.478614 4.134650 11.247765 35 H 7.478863 6.949314 6.586811 5.461136 10.934966 36 H 6.036507 4.890829 4.041387 2.560454 9.708408 37 H 10.047038 8.027628 8.066674 3.349926 7.732134 38 H 11.843423 9.940639 9.778014 4.093642 5.635823 39 H 13.956284 12.175498 11.873808 5.844467 3.485906 40 H 12.524031 11.290474 10.572948 4.860205 3.488904 41 H 10.093027 8.809674 8.125802 2.463766 5.654390 42 H 3.931489 3.305207 2.068721 4.940668 12.118874 43 H 4.149092 2.781708 2.084866 5.093278 12.399491 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617346 1.516418 0.000000 15 C 4.671289 4.121607 2.677687 1.553807 0.000000 16 C 5.078916 5.054104 3.893847 2.587367 1.485176 17 C 5.808355 5.750537 4.987136 3.821165 2.457697 18 C 6.371732 5.878864 5.296743 4.361469 2.818461 19 C 5.794089 4.924877 4.472264 3.852108 2.412327 20 C 4.845215 3.857229 3.147829 2.661542 1.475362 21 C 5.491020 4.794363 2.596849 1.472674 1.574181 22 C 6.620949 6.175795 3.877814 2.617459 2.674385 23 C 8.505670 8.401150 6.079050 4.784818 4.870531 24 C 8.805693 8.377614 6.027104 4.829427 4.734182 25 C 10.207649 9.648533 7.301625 6.183459 5.979944 26 C 11.287378 10.867189 8.477655 7.327537 7.201743 27 C 12.582124 12.060238 9.680658 8.578646 8.381651 28 C 12.898044 12.167760 9.858982 8.844915 8.526653 29 C 11.974363 11.100958 8.875763 7.931913 7.532311 30 C 10.607894 9.796094 7.549412 6.561435 6.196438 31 C 14.299089 13.507584 11.220247 10.243108 9.890443 32 H 1.080202 3.134259 4.461994 4.885001 5.445674 33 H 3.149835 1.080281 2.876448 4.058185 4.417586 34 H 5.159947 5.480435 4.171695 2.768436 2.226750 35 H 7.443079 6.928818 6.316725 5.341898 3.790607 36 H 5.964055 4.894535 2.761019 2.186141 2.209844 37 H 9.275507 9.323650 7.023604 5.725048 5.841749 38 H 11.207804 10.977152 8.574238 7.378777 7.371861 39 H 13.433108 12.999469 10.595719 9.473739 9.323072 40 H 12.410245 11.385731 9.264106 8.416709 7.935233 41 H 9.934278 8.985823 6.838233 5.935289 5.485150 42 H 4.143919 2.666088 1.087416 2.175393 2.895818 43 H 3.893047 3.176953 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456650 0.000000 19 C 2.745521 2.359607 1.341825 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636849 3.726712 4.044288 3.615653 2.649893 22 C 3.096317 4.133899 4.643017 4.572936 3.880845 23 C 4.720909 5.567092 6.299804 6.603906 6.139706 24 C 4.842332 5.577553 6.000007 6.180775 5.786185 25 C 6.106190 6.669282 6.902910 7.108088 6.858675 26 C 7.185434 7.738216 8.085933 8.398522 8.166561 27 C 8.395187 8.845900 9.060597 9.374186 9.232101 28 C 8.671352 9.023250 9.011991 9.237273 9.179293 29 C 7.811057 8.135669 7.976684 8.089816 8.045890 30 C 6.495216 6.917443 6.854016 6.941783 6.802582 31 C 10.039996 10.321369 10.227126 10.456834 10.465246 32 H 5.615900 6.274313 6.965803 6.538002 5.694149 33 H 5.520057 6.125485 6.004330 4.883133 3.866463 34 H 1.082884 2.109482 3.402504 3.827954 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478975 4.380942 4.358142 3.684003 2.728036 37 H 5.538270 6.326248 7.149090 7.560660 7.142143 38 H 7.237608 7.865364 8.396956 8.771696 8.476560 39 H 9.261913 9.714738 10.001652 10.371905 10.229797 40 H 8.306378 8.542935 8.202884 8.235167 8.266146 41 H 5.936994 6.333097 6.118808 6.072938 5.935542 42 H 4.305256 5.242188 5.253397 4.230486 2.932724 43 H 4.676235 5.872494 6.281184 5.509593 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096938 4.721640 3.025052 2.507421 1.400788 27 C 7.281524 5.973490 4.408037 3.778605 2.421870 28 C 7.448666 6.305939 5.209629 4.268497 2.793600 29 C 6.486125 5.516510 4.953224 3.763932 2.421399 30 C 5.124796 4.130414 3.771740 2.484810 1.400264 31 C 8.829764 7.726979 6.623923 5.706902 4.232016 32 H 6.321306 7.339928 9.052543 9.476332 10.909270 33 H 4.999054 6.449843 8.782953 8.594979 9.769442 34 H 2.969140 3.077020 4.280071 4.703081 6.054302 35 H 4.841399 5.243134 6.652506 6.263861 6.981078 36 H 1.085548 2.129266 4.483625 3.906538 4.937326 37 H 4.931063 3.482312 1.080016 2.211309 2.944224 38 H 6.291851 4.839874 2.725616 2.734130 2.161298 39 H 8.227169 6.869159 5.071900 4.655412 3.406643 40 H 6.949099 6.155188 5.896394 4.634514 3.406246 41 H 4.466438 3.729718 4.035392 2.673208 2.145416 42 H 2.752653 4.145293 6.481076 6.199355 7.341288 43 H 3.076892 4.101363 6.080545 6.111889 7.380164 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926646 13.249839 13.639911 12.770324 11.392990 33 H 11.046697 12.169647 12.156910 11.016203 9.767007 34 H 6.987750 8.268414 8.716423 7.998918 6.666718 35 H 8.113837 8.972492 8.842501 7.824575 6.827707 36 H 6.255972 7.319330 7.302882 6.216861 4.927140 37 H 2.915003 4.248629 5.283829 5.309258 4.310815 38 H 1.084743 2.134020 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395477 2.149288 1.083499 42 H 8.599499 9.712792 9.737405 8.652849 7.386906 43 H 8.469138 9.681029 9.932949 9.029727 7.719422 31 32 33 34 35 31 C 0.000000 32 H 15.055168 0.000000 33 H 13.448016 4.165316 0.000000 34 H 10.114873 5.563433 6.090506 0.000000 35 H 9.972498 8.010237 6.995531 4.185516 0.000000 36 H 8.621947 6.890955 4.865846 3.979690 5.081205 37 H 6.626601 9.742623 9.760782 4.969238 7.443515 38 H 4.587934 11.772315 11.255410 6.879457 8.490096 39 H 2.672046 14.060922 13.147993 9.054576 9.897495 40 H 2.673183 13.251737 11.202792 8.614193 7.985236 41 H 4.603185 10.767606 8.885510 6.259285 6.130356 42 H 11.044844 5.193442 2.568809 4.792211 6.214302 43 H 11.292351 4.797409 3.536032 4.764026 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605455 2.255825 0.000000 39 H 8.318924 4.703378 2.462612 0.000000 40 H 6.540190 6.331044 4.957273 4.297940 0.000000 41 H 4.123366 4.781261 4.293427 4.957438 2.486198 42 H 2.492687 7.489865 8.827392 10.679843 8.921192 43 H 3.226474 6.963455 8.497891 10.548375 9.471138 41 42 43 41 H 0.000000 42 H 6.571019 0.000000 43 H 7.095796 1.782416 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): 0.3255869 0.0636694 0.0617263 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 2864.6318155011 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000027 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1782. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2773 1325. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1782. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2870 1860. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001645 -0.000000452 0.000000010 2 9 -0.000000592 -0.000002196 0.000000415 3 9 -0.000001745 0.000001342 -0.000000161 4 8 0.000001164 0.000000705 -0.000000190 5 1 0.000001206 0.000000915 -0.000000220 6 7 -0.000000613 0.000002437 -0.000000303 7 7 0.000000592 0.000001740 -0.000000320 8 7 -0.000000081 0.000002159 -0.000000309 9 7 0.000000209 -0.000000105 0.000000109 10 7 -0.000000273 -0.000002087 0.000000397 11 6 0.000000340 0.000002032 -0.000000437 12 6 -0.000000735 0.000002515 -0.000000469 13 6 0.000000018 0.000002048 -0.000000326 14 6 0.000000198 0.000000943 -0.000000192 15 6 -0.000000506 0.000000305 0.000000115 16 6 -0.000000213 -0.000000740 0.000000123 17 6 -0.000000952 -0.000001381 0.000000222 18 6 -0.000001777 -0.000000985 0.000000304 19 6 -0.000002202 -0.000000556 0.000000233 20 6 -0.000001688 0.000000637 -0.000000076 21 6 -0.000000063 0.000000697 -0.000000189 22 6 0.000000482 -0.000000005 -0.000000075 23 6 0.000001676 -0.000000913 0.000000083 24 6 0.000000840 -0.000000746 0.000000063 25 6 0.000000634 -0.000001030 0.000000118 26 6 0.000001331 -0.000001483 0.000000163 27 6 0.000001083 -0.000001847 0.000000202 28 6 0.000000155 -0.000001543 0.000000306 29 6 -0.000000495 -0.000001070 0.000000157 30 6 -0.000000288 -0.000000830 0.000000134 31 6 -0.000000067 -0.000001878 0.000000298 32 1 0.000000662 0.000001763 -0.000000305 33 1 -0.000001403 0.000002853 -0.000000388 34 1 0.000000510 -0.000000903 0.000000117 35 1 -0.000002315 -0.000001805 0.000000415 36 1 -0.000000582 0.000001079 -0.000000115 37 1 0.000002299 -0.000001329 0.000000079 38 1 0.000002045 -0.000001595 0.000000161 39 1 0.000001622 -0.000002119 0.000000274 40 1 -0.000001237 -0.000000945 0.000000230 41 1 -0.000000815 -0.000000454 0.000000120 42 1 -0.000000668 0.000002329 -0.000000339 43 1 0.000000602 0.000002499 -0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002853 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 0.000000167 RMS 0.000000028 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 18 102 DE= -5.64D-11 DEPred=-2.65D-11 R= 2.13D+00 Trust test= 2.13D+00 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 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 0 Eigenvalues --- 0.00171 0.00237 0.00414 0.01058 0.01143 Eigenvalues --- 0.01333 0.01538 0.01591 0.01754 0.01796 Eigenvalues --- 0.01808 0.01895 0.01912 0.02047 0.02087 Eigenvalues --- 0.02100 0.02146 0.02152 0.02183 0.02190 Eigenvalues --- 0.02205 0.02219 0.02250 0.02364 0.02408 Eigenvalues --- 0.02511 0.02524 0.02561 0.02583 0.02645 Eigenvalues --- 0.03180 0.03440 0.04667 0.05322 0.05721 Eigenvalues --- 0.05877 0.06167 0.06551 0.07126 0.07627 Eigenvalues --- 0.08288 0.09087 0.09194 0.11026 0.12717 Eigenvalues --- 0.13077 0.14123 0.15772 0.15893 0.15968 Eigenvalues --- 0.15996 0.16006 0.16008 0.16052 0.16135 Eigenvalues --- 0.16625 0.17399 0.17917 0.20543 0.21081 Eigenvalues --- 0.21992 0.22243 0.22795 0.22926 0.23539 Eigenvalues --- 0.23853 0.24025 0.24366 0.24601 0.24988 Eigenvalues --- 0.25023 0.25349 0.25982 0.26260 0.28197 Eigenvalues --- 0.29480 0.29913 0.30952 0.31617 0.33040 Eigenvalues --- 0.33252 0.33558 0.34389 0.34463 0.34918 Eigenvalues --- 0.35035 0.35148 0.35262 0.35305 0.35402 Eigenvalues --- 0.35433 0.35509 0.35584 0.35716 0.35906 Eigenvalues --- 0.35967 0.36357 0.37242 0.40193 0.42179 Eigenvalues --- 0.42499 0.43670 0.45797 0.46104 0.46294 Eigenvalues --- 0.46786 0.47778 0.48442 0.49013 0.49456 Eigenvalues --- 0.50299 0.51139 0.52100 0.52341 0.53797 Eigenvalues --- 0.54818 0.55768 0.56954 0.58895 0.61405 Eigenvalues --- 0.64971 0.67430 1.30000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-7.58163830D-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= 1.70768105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 -0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 -0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 -0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 -0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 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2.27677 0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 -0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 -0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 -0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 -0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90258 0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 -0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 -0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10532 -0.00000 0.00000 0.00000 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D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12770 0.00000 0.00000 -0.00000 -0.00000 3.12770 D100 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 D103 3.13534 -0.00000 0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 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=-1.462144D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582882 5.331208 7.264142 2 9 0 -1.125998 7.964922 3.820210 3 9 0 3.877098 9.621372 3.832064 4 8 0 3.100062 5.639934 4.899424 5 1 0 3.275079 5.388970 3.970583 6 7 0 5.296555 7.400556 0.961294 7 7 0 4.416026 5.999739 2.488759 8 7 0 4.967717 7.072056 3.097033 9 7 0 2.037247 7.549118 8.475044 10 7 0 -0.334685 9.377309 15.478925 11 6 0 4.635392 6.244792 1.209163 12 6 0 5.483603 7.895712 2.170858 13 6 0 4.926131 7.189516 4.545752 14 6 0 3.519081 6.945286 5.055739 15 6 0 2.407027 8.020745 4.910692 16 6 0 1.047494 7.532789 4.565266 17 6 0 0.103315 8.392313 4.139250 18 6 0 0.339757 9.824188 4.264389 19 6 0 1.628862 10.191346 4.201980 20 6 0 2.656125 9.361247 4.347046 21 6 0 3.043497 7.598260 6.287085 22 6 0 2.260646 6.935972 7.350810 23 6 0 0.956786 5.544712 8.846190 24 6 0 1.298772 6.773333 9.341066 25 6 0 0.947366 7.316159 10.666791 26 6 0 0.338610 6.517208 11.643162 27 6 0 0.005176 7.042989 12.881088 28 6 0 0.283826 8.385916 13.160691 29 6 0 0.897010 9.192522 12.196463 30 6 0 1.225066 8.656926 10.959994 31 6 0 -0.058791 8.935566 14.445036 32 1 0 4.306296 5.565842 0.436144 33 1 0 5.967364 8.828060 2.423262 34 1 0 0.817138 6.480078 4.671910 35 1 0 -0.478093 10.459468 4.598587 36 1 0 3.666277 8.391696 6.688358 37 1 0 0.375609 4.764116 9.314526 38 1 0 0.129796 5.471877 11.442298 39 1 0 -0.464986 6.421845 13.635071 40 1 0 1.111106 10.231523 12.420746 41 1 0 1.700035 9.271275 10.204382 42 1 0 5.297151 8.175396 4.815672 43 1 0 5.570574 6.422143 4.984053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112255 0.000000 3 F 5.953830 5.270193 0.000000 4 O 2.826489 4.942656 4.194626 0.000000 5 H 3.703296 5.101727 4.277246 0.977936 0.000000 6 N 7.602596 7.052736 3.897203 4.840789 4.145922 7 N 5.592667 6.028991 3.900145 2.769932 1.967385 8 N 5.643798 6.201093 2.868576 2.964409 2.541828 9 N 2.567461 5.643270 5.407084 4.190420 5.146711 10 N 9.355782 11.770584 12.387416 11.734194 12.703510 11 C 6.842166 6.555153 4.342339 4.042415 3.195047 12 C 6.908968 6.812633 2.884157 4.267888 3.794778 13 C 4.692576 6.144585 2.742944 2.420913 2.509733 14 C 3.351292 4.913548 2.964286 1.379840 1.912909 15 C 3.667636 3.697909 2.426222 2.479654 2.926355 16 C 3.523852 2.337929 3.592551 2.812045 3.148292 17 C 4.617839 1.340022 3.980752 4.139317 4.371339 18 C 5.543532 2.408858 3.569429 5.052775 5.326687 19 C 5.744553 3.562578 2.348675 4.833861 5.081967 20 C 5.089452 4.065923 1.350424 3.788189 4.037798 21 C 2.868373 4.858456 3.288617 2.400801 3.209482 22 C 1.744174 4.999323 4.712310 2.897176 3.853339 23 C 1.714776 5.954485 7.091462 4.492178 5.400952 24 C 2.544417 6.146483 6.716264 4.925183 5.887643 25 C 3.990229 7.182994 7.785296 6.380153 7.346530 26 C 4.704320 8.089471 9.119758 7.339839 8.292420 27 C 6.080249 9.177637 10.174708 8.674897 9.634580 28 C 6.766688 9.455656 10.072797 9.149871 10.118663 29 C 6.301425 8.704090 8.889771 8.409584 9.369489 30 C 4.984752 7.548702 7.666213 7.024839 7.983355 31 C 8.200714 10.722314 11.340050 10.581033 11.550203 32 H 7.354836 6.835006 5.306958 4.623998 3.686049 33 H 7.408494 7.280951 2.642589 4.951459 4.633567 34 H 2.936994 2.589581 4.465022 2.443224 2.779181 35 H 6.136111 2.692287 4.500850 6.010125 6.339609 36 H 3.746819 5.601277 3.116884 3.330628 4.068869 37 H 2.446052 6.533566 8.118543 5.261447 6.111881 38 H 4.425859 8.117174 9.443317 7.187484 8.107169 39 H 6.780264 9.957385 11.188816 9.467443 10.414280 40 H 7.129251 9.171223 9.043698 9.033766 9.976891 41 H 4.917608 7.102864 6.743042 6.579461 7.510879 42 H 5.280171 6.503237 2.252750 3.356008 3.545014 43 H 4.721296 6.969848 3.798685 2.592768 2.713645 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191556 6.625313 6.143146 0.000000 10 N 15.696497 14.238035 13.665317 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431800 12 C 1.320307 2.198976 1.342515 7.193069 14.599734 13 C 3.609721 2.430431 1.454067 4.890225 12.328702 14 C 4.486777 2.878881 2.439497 3.775194 11.375810 15 C 4.932722 3.739826 3.278186 3.614384 11.002036 16 C 5.573205 4.243717 4.211429 4.033143 11.154400 17 C 6.168689 5.200770 5.147009 4.821844 11.390798 18 C 6.430729 5.864745 5.509534 5.078093 11.243682 19 C 5.634050 5.317234 4.700939 5.040558 11.475524 20 C 4.720116 4.224952 3.485167 4.550515 11.526662 21 C 5.786139 4.343546 3.762439 2.408758 9.953243 22 C 7.089322 5.400160 5.043943 1.299906 8.874803 23 C 9.189632 7.251918 7.174479 2.307117 7.768518 24 C 9.305711 7.567684 7.248333 1.377382 6.864560 25 C 10.635753 8.980243 8.574616 2.458834 5.389678 26 C 11.809480 10.034749 9.735132 3.739944 4.831830 27 C 13.046380 11.337745 10.970660 4.878391 3.509033 28 C 13.225871 11.690126 11.177757 5.072475 2.596079 29 C 12.198203 10.808185 10.191499 4.224912 3.510808 30 C 10.868739 9.434230 8.851294 2.839341 4.834512 31 C 14.589286 13.099451 12.550522 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585213 16.197261 33 H 2.150605 3.226506 2.129980 7.328409 14.507509 34 H 5.889068 4.236610 4.478613 4.134651 11.247765 35 H 7.478864 6.949313 6.586811 5.461134 10.934961 36 H 6.036507 4.890829 4.041387 2.560454 9.708409 37 H 10.047039 8.027628 8.066675 3.349926 7.732133 38 H 11.843422 9.940637 9.778010 4.093641 5.635823 39 H 13.956283 12.175496 11.873806 5.844467 3.485907 40 H 12.524033 11.290476 10.572951 4.860206 3.488904 41 H 10.093028 8.809676 8.125806 2.463768 5.654390 42 H 3.931489 3.305207 2.068721 4.940668 12.118875 43 H 4.149092 2.781708 2.084866 5.093279 12.399493 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617346 1.516418 0.000000 15 C 4.671289 4.121606 2.677687 1.553807 0.000000 16 C 5.078915 5.054103 3.893847 2.587367 1.485177 17 C 5.808355 5.750537 4.987136 3.821165 2.457697 18 C 6.371732 5.878864 5.296743 4.361469 2.818460 19 C 5.794089 4.924877 4.472264 3.852108 2.412327 20 C 4.845214 3.857229 3.147829 2.661542 1.475362 21 C 5.491020 4.794363 2.596849 1.472674 1.574181 22 C 6.620950 6.175795 3.877814 2.617459 2.674385 23 C 8.505671 8.401150 6.079050 4.784818 4.870532 24 C 8.805694 8.377614 6.027104 4.829427 4.734182 25 C 10.207649 9.648533 7.301625 6.183459 5.979944 26 C 11.287377 10.867187 8.477652 7.327536 7.201745 27 C 12.582124 12.060237 9.680656 8.578645 8.381653 28 C 12.898044 12.167760 9.858983 8.844915 8.526653 29 C 11.974364 11.100960 8.875767 7.931915 7.532309 30 C 10.607895 9.796096 7.549416 6.561436 6.196436 31 C 14.299089 13.507585 11.220248 10.243108 9.890443 32 H 1.080202 3.134259 4.461994 4.885001 5.445673 33 H 3.149835 1.080281 2.876448 4.058185 4.417586 34 H 5.159946 5.480435 4.171695 2.768436 2.226750 35 H 7.443079 6.928819 6.316725 5.341897 3.790606 36 H 5.964055 4.894535 2.761020 2.186141 2.209844 37 H 9.275508 9.323651 7.023604 5.725048 5.841749 38 H 11.207803 10.977149 8.574232 7.378775 7.371864 39 H 13.433108 12.999467 10.595715 9.473738 9.323075 40 H 12.410246 11.385734 9.264111 8.416711 7.935229 41 H 9.934279 8.985826 6.838239 5.935291 5.485146 42 H 4.143919 2.666089 1.087416 2.175393 2.895819 43 H 3.893047 3.176953 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456650 0.000000 19 C 2.745522 2.359608 1.341824 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636850 3.726712 4.044288 3.615653 2.649893 22 C 3.096318 4.133899 4.643016 4.572935 3.880845 23 C 4.720910 5.567094 6.299805 6.603906 6.139706 24 C 4.842332 5.577554 6.000006 6.180775 5.786185 25 C 6.106191 6.669282 6.902908 7.108088 6.858675 26 C 7.185440 7.738222 8.085939 8.398526 8.166563 27 C 8.395191 8.845905 9.060602 9.374189 9.232103 28 C 8.671352 9.023249 9.011988 9.237272 9.179292 29 C 7.811052 8.135660 7.976674 8.089809 8.045887 30 C 6.495211 6.917434 6.854006 6.941776 6.802579 31 C 10.039995 10.321367 10.227123 10.456832 10.465246 32 H 5.615900 6.274312 6.965803 6.538002 5.694149 33 H 5.520057 6.125485 6.004331 4.883133 3.866463 34 H 1.082884 2.109482 3.402504 3.827955 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330568 36 H 3.478975 4.380941 4.358141 3.684002 2.728035 37 H 5.538271 6.326250 7.149090 7.560660 7.142144 38 H 7.237617 7.865377 8.396967 8.771704 8.476564 39 H 9.261919 9.714747 10.001660 10.371910 10.229800 40 H 8.306370 8.542922 8.202869 8.235156 8.266141 41 H 5.936984 6.333081 6.118790 6.072926 5.935536 42 H 4.305257 5.242188 5.253398 4.230487 2.932725 43 H 4.676235 5.872494 6.281184 5.509594 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096937 4.721639 3.025052 2.507420 1.400788 27 C 7.281524 5.973489 4.408038 3.778605 2.421870 28 C 7.448666 6.305939 5.209628 4.268497 2.793600 29 C 6.486126 5.516510 4.953223 3.763932 2.421399 30 C 5.124797 4.130414 3.771739 2.484810 1.400264 31 C 8.829764 7.726979 6.623923 5.706902 4.232016 32 H 6.321306 7.339929 9.052544 9.476333 10.909270 33 H 4.999054 6.449843 8.782953 8.594979 9.769442 34 H 2.969140 3.077021 4.280073 4.703083 6.054303 35 H 4.841397 5.243133 6.652506 6.263860 6.981076 36 H 1.085548 2.129266 4.483625 3.906538 4.937326 37 H 4.931064 3.482312 1.080016 2.211309 2.944223 38 H 6.291850 4.839873 2.725618 2.734130 2.161298 39 H 8.227168 6.869158 5.071900 4.655412 3.406643 40 H 6.949101 6.155189 5.896393 4.634514 3.406246 41 H 4.466440 3.729719 4.035391 2.673208 2.145416 42 H 2.752654 4.145293 6.481076 6.199355 7.341288 43 H 3.076892 4.101363 6.080545 6.111890 7.380165 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926647 13.249839 13.639911 12.770324 11.392990 33 H 11.046695 12.169646 12.156910 11.016205 9.767009 34 H 6.987755 8.268419 8.716423 7.998915 6.666714 35 H 8.113843 8.972496 8.842497 7.824562 6.827694 36 H 6.255970 7.319329 7.302883 6.216863 4.927143 37 H 2.915004 4.248629 5.283828 5.309256 4.310813 38 H 1.084743 2.134020 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599496 9.712789 9.737406 8.652853 7.386910 43 H 8.469134 9.681026 9.932951 9.029733 7.719428 31 32 33 34 35 31 C 0.000000 32 H 15.055168 0.000000 33 H 13.448016 4.165316 0.000000 34 H 10.114873 5.563432 6.090506 0.000000 35 H 9.972494 8.010237 6.995531 4.185516 0.000000 36 H 8.621947 6.890955 4.865846 3.979690 5.081203 37 H 6.626600 9.742624 9.760782 4.969240 7.443515 38 H 4.587934 11.772316 11.255406 6.879466 8.490110 39 H 2.672046 14.060923 13.147990 9.054583 9.897504 40 H 2.673183 13.251736 11.202796 8.614187 7.985216 41 H 4.603185 10.767605 8.885514 6.259276 6.130333 42 H 11.044846 5.193442 2.568809 4.792211 6.214303 43 H 11.292353 4.797409 3.536033 4.764026 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605451 2.255829 0.000000 39 H 8.318922 4.703379 2.462612 0.000000 40 H 6.540194 6.331042 4.957273 4.297940 0.000000 41 H 4.123372 4.781258 4.293427 4.957438 2.486198 42 H 2.492687 7.489865 8.827386 10.679839 8.921198 43 H 3.226475 6.963455 8.497882 10.548369 9.471148 41 42 43 41 H 0.000000 42 H 6.571027 0.000000 43 H 7.095806 1.782416 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): 0.3255870 0.0636694 0.0617263 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 2864.6317914805 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000009 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3271 1783. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2870 1860. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 3 cycles NFock= 3 Conv=0.37D-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 0.000001702 -0.000000433 -0.000000048 2 9 -0.000000597 -0.000002186 0.000000410 3 9 -0.000001838 0.000001322 -0.000000144 4 8 0.000001173 0.000000705 -0.000000189 5 1 0.000001200 0.000000909 -0.000000213 6 7 -0.000000652 0.000002439 -0.000000315 7 7 0.000000634 0.000001786 -0.000000300 8 7 -0.000000102 0.000002127 -0.000000318 9 7 0.000000176 -0.000000119 0.000000090 10 7 -0.000000274 -0.000002078 0.000000427 11 6 0.000000342 0.000002021 -0.000000460 12 6 -0.000000726 0.000002518 -0.000000424 13 6 0.000000043 0.000002071 -0.000000339 14 6 0.000000184 0.000000902 -0.000000214 15 6 -0.000000541 0.000000416 0.000000071 16 6 -0.000000221 -0.000000707 0.000000137 17 6 -0.000000898 -0.000001489 0.000000283 18 6 -0.000001937 -0.000001000 0.000000239 19 6 -0.000002058 -0.000000543 0.000000247 20 6 -0.000001565 0.000000571 -0.000000042 21 6 -0.000000088 0.000000712 -0.000000173 22 6 0.000000453 -0.000000042 -0.000000065 23 6 0.000001651 -0.000000875 0.000000089 24 6 0.000000884 -0.000000696 0.000000111 25 6 0.000000642 -0.000001011 0.000000090 26 6 0.000001329 -0.000001445 0.000000139 27 6 0.000001044 -0.000001931 0.000000174 28 6 0.000000169 -0.000001549 0.000000277 29 6 -0.000000434 -0.000001045 0.000000081 30 6 -0.000000283 -0.000000871 0.000000139 31 6 -0.000000085 -0.000001857 0.000000344 32 1 0.000000666 0.000001754 -0.000000298 33 1 -0.000001400 0.000002852 -0.000000388 34 1 0.000000517 -0.000000854 0.000000122 35 1 -0.000002333 -0.000001789 0.000000424 36 1 -0.000000579 0.000001050 -0.000000118 37 1 0.000002288 -0.000001351 0.000000079 38 1 0.000002026 -0.000001595 0.000000164 39 1 0.000001606 -0.000002110 0.000000285 40 1 -0.000001223 -0.000000944 0.000000252 41 1 -0.000000809 -0.000000462 0.000000153 42 1 -0.000000683 0.000002313 -0.000000343 43 1 0.000000597 0.000002517 -0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002852 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 0.000000150 RMS 0.000000031 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 18 103 DE= -4.64D-11 DEPred=-1.46D-12 R= 3.17D+01 Trust test= 3.17D+01 RLast= 2.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 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 --- 0.00183 0.00235 0.00428 0.01066 0.01137 Eigenvalues --- 0.01335 0.01540 0.01589 0.01753 0.01796 Eigenvalues --- 0.01810 0.01895 0.01912 0.02046 0.02087 Eigenvalues --- 0.02100 0.02146 0.02152 0.02183 0.02191 Eigenvalues --- 0.02205 0.02219 0.02250 0.02364 0.02411 Eigenvalues --- 0.02511 0.02523 0.02561 0.02583 0.02644 Eigenvalues --- 0.03184 0.03407 0.04682 0.05314 0.05718 Eigenvalues --- 0.05880 0.06150 0.06550 0.07128 0.07635 Eigenvalues --- 0.08286 0.09092 0.09193 0.11043 0.12717 Eigenvalues --- 0.13107 0.14043 0.15776 0.15893 0.15967 Eigenvalues --- 0.15996 0.16007 0.16008 0.16052 0.16135 Eigenvalues --- 0.16635 0.17385 0.17917 0.20542 0.21074 Eigenvalues --- 0.21999 0.22241 0.22784 0.22924 0.23540 Eigenvalues --- 0.23851 0.24041 0.24367 0.24606 0.24992 Eigenvalues --- 0.25027 0.25351 0.25987 0.26274 0.28100 Eigenvalues --- 0.29442 0.29876 0.30951 0.31557 0.33013 Eigenvalues --- 0.33229 0.33503 0.34387 0.34463 0.34924 Eigenvalues --- 0.35033 0.35148 0.35262 0.35304 0.35403 Eigenvalues --- 0.35432 0.35507 0.35584 0.35714 0.35905 Eigenvalues --- 0.35965 0.36350 0.37178 0.40220 0.42178 Eigenvalues --- 0.42497 0.43713 0.45796 0.46141 0.46293 Eigenvalues --- 0.46818 0.47787 0.48467 0.48985 0.49387 Eigenvalues --- 0.50337 0.51070 0.52107 0.52312 0.53794 Eigenvalues --- 0.54814 0.55789 0.56935 0.58913 0.61391 Eigenvalues --- 0.64964 0.67371 1.29984 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.31899528D-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= 1.83348263D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 -0.00000 0.00000 -0.00000 -0.00000 2.60288 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 -0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 -0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 -0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 -0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04093 -0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 -0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 -0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 -0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 -0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10533 -0.00000 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2.09928 A63 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A64 2.08816 -0.00000 0.00000 -0.00000 -0.00000 2.08816 A65 2.10397 0.00000 0.00000 0.00000 0.00000 2.10397 A66 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A67 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A68 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A69 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A70 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A71 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A72 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A73 2.10547 0.00000 0.00000 0.00000 0.00000 2.10547 A74 2.07581 0.00000 0.00000 0.00000 0.00000 2.07581 A75 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A76 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 A77 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.01086 0.00000 0.00000 0.00000 0.00000 0.01086 D2 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D3 -0.01220 -0.00000 0.00000 -0.00000 -0.00000 -0.01220 D4 3.12469 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.19238 D60 -2.54930 -0.00000 0.00000 0.00000 0.00000 -2.54930 D61 2.32753 0.00000 0.00000 0.00000 0.00000 2.32753 D62 -0.02939 0.00000 0.00000 0.00000 0.00000 -0.02939 D63 3.13785 -0.00000 0.00000 0.00000 0.00000 3.13785 D64 -0.20508 -0.00000 0.00000 0.00000 0.00000 -0.20508 D65 -0.01840 -0.00000 0.00000 0.00000 0.00000 -0.01840 D66 2.92186 0.00000 0.00000 0.00000 0.00000 2.92186 D67 -2.82269 -0.00000 0.00000 -0.00000 -0.00000 -2.82269 D68 0.53623 0.00000 0.00000 0.00000 0.00000 0.53623 D69 0.51590 -0.00000 0.00000 -0.00000 -0.00000 0.51590 D70 -2.40836 -0.00000 0.00000 0.00000 0.00000 -2.40836 D71 -0.28212 0.00000 0.00000 0.00000 0.00000 -0.28212 D72 2.62557 -0.00000 0.00000 -0.00000 -0.00000 2.62557 D73 2.72194 -0.00000 0.00000 -0.00001 -0.00001 2.72193 D74 -0.25477 -0.00000 0.00000 -0.00000 -0.00000 -0.25477 D75 -0.14305 -0.00000 0.00000 -0.00000 -0.00000 -0.14305 D76 2.98584 -0.00000 0.00000 0.00000 0.00000 2.98584 D77 1.17345 -0.00000 0.00000 -0.00000 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-0.00599 D96 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12770 -0.00000 0.00000 0.00000 0.00000 3.12770 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 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 0.000016 0.000004 NO Predicted change in Energy=-4.442514D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582889 5.331207 7.264143 2 9 0 -1.126003 7.964909 3.820218 3 9 0 3.877085 9.621372 3.832049 4 8 0 3.100068 5.639935 4.899425 5 1 0 3.275085 5.388971 3.970585 6 7 0 5.296558 7.400555 0.961294 7 7 0 4.416031 5.999740 2.488761 8 7 0 4.967719 7.072060 3.097033 9 7 0 2.037247 7.549120 8.475043 10 7 0 -0.334681 9.377309 15.478926 11 6 0 4.635398 6.244790 1.209165 12 6 0 5.483604 7.895714 2.170857 13 6 0 4.926131 7.189525 4.545751 14 6 0 3.519082 6.945289 5.055739 15 6 0 2.407024 8.020744 4.910691 16 6 0 1.047492 7.532784 4.565268 17 6 0 0.103309 8.392304 4.139255 18 6 0 0.339746 9.824180 4.264391 19 6 0 1.628850 10.191340 4.201978 20 6 0 2.656117 9.361246 4.347041 21 6 0 3.043496 7.598263 6.287084 22 6 0 2.260648 6.935974 7.350810 23 6 0 0.956791 5.544712 8.846191 24 6 0 1.298773 6.773334 9.341066 25 6 0 0.947366 7.316160 10.666790 26 6 0 0.338585 6.517216 11.643152 27 6 0 0.005151 7.042997 12.881077 28 6 0 0.283828 8.385916 13.160691 29 6 0 0.897036 9.192516 12.196473 30 6 0 1.225091 8.656919 10.960004 31 6 0 -0.058788 8.935566 14.445036 32 1 0 4.306304 5.565837 0.436147 33 1 0 5.967365 8.828064 2.423259 34 1 0 0.817140 6.480072 4.671914 35 1 0 -0.478104 10.459458 4.598592 36 1 0 3.666274 8.391701 6.688356 37 1 0 0.375618 4.764114 9.314526 38 1 0 0.129748 5.471891 11.442279 39 1 0 -0.465030 6.421859 13.635053 40 1 0 1.111152 10.231510 12.420764 41 1 0 1.700079 9.271263 10.204399 42 1 0 5.297145 8.175408 4.815669 43 1 0 5.570578 6.422158 4.984056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112250 0.000000 3 F 5.953832 5.270190 0.000000 4 O 2.826489 4.942658 4.194626 0.000000 5 H 3.703295 5.101730 4.277244 0.977936 0.000000 6 N 7.602596 7.052747 3.897200 4.840789 4.145921 7 N 5.592665 6.028997 3.900141 2.769931 1.967383 8 N 5.643798 6.201099 2.868575 2.964409 2.541828 9 N 2.567461 5.643264 5.407091 4.190420 5.146711 10 N 9.355783 11.770580 12.387425 11.734194 12.703510 11 C 6.842165 6.555162 4.342333 4.042414 3.195046 12 C 6.908969 6.812642 2.884156 4.267889 3.794778 13 C 4.692576 6.144587 2.742945 2.420913 2.509734 14 C 3.351292 4.913548 2.964287 1.379840 1.912909 15 C 3.667635 3.697909 2.426223 2.479655 2.926356 16 C 3.523849 2.337929 3.592549 2.812047 3.148294 17 C 4.617835 1.340022 3.980750 4.139319 4.371342 18 C 5.543530 2.408859 3.569429 5.052777 5.326689 19 C 5.744550 3.562577 2.348675 4.833860 5.081966 20 C 5.089451 4.065924 1.350424 3.788189 4.037798 21 C 2.868373 4.858455 3.288622 2.400802 3.209482 22 C 1.744174 4.999319 4.712315 2.897176 3.853339 23 C 1.714776 5.954477 7.091466 4.492178 5.400951 24 C 2.544417 6.146475 6.716270 4.925183 5.887643 25 C 3.990230 7.182986 7.785303 6.380153 7.346530 26 C 4.704320 8.089446 9.119764 7.339840 8.292421 27 C 6.080249 9.177615 10.174714 8.674899 9.634581 28 C 6.766689 9.455650 10.072805 9.149871 10.118663 29 C 6.301426 8.704100 8.889781 8.409583 9.369488 30 C 4.984753 7.548713 7.666223 7.024838 7.983354 31 C 8.200715 10.722308 11.340059 10.581033 11.550203 32 H 7.354833 6.835016 5.306952 4.623997 3.686047 33 H 7.408495 7.280961 2.642592 4.951460 4.633567 34 H 2.936991 2.589581 4.465020 2.443226 2.779183 35 H 6.136107 2.692288 4.500850 6.010127 6.339611 36 H 3.746818 5.601276 3.116893 3.330628 4.068869 37 H 2.446052 6.533558 8.118546 5.261445 6.111879 38 H 4.425859 8.117134 9.443322 7.187487 8.107172 39 H 6.780264 9.957353 11.188822 9.467445 10.414282 40 H 7.129252 9.171245 9.043709 9.033763 9.976889 41 H 4.917609 7.102892 6.743054 6.579458 7.510878 42 H 5.280171 6.503235 2.252751 3.356008 3.545014 43 H 4.721296 6.969850 3.798685 2.592770 2.713649 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191558 6.625312 6.143146 0.000000 10 N 15.696499 14.238034 13.665317 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431800 12 C 1.320307 2.198975 1.342515 7.193071 14.599736 13 C 3.609721 2.430432 1.454067 4.890224 12.328701 14 C 4.486777 2.878880 2.439497 3.775194 11.375810 15 C 4.932726 3.739827 3.278188 3.614384 11.002037 16 C 5.573212 4.243720 4.211433 4.033140 11.154398 17 C 6.168699 5.200775 5.147015 4.821840 11.390796 18 C 6.430739 5.864750 5.509540 5.078090 11.243680 19 C 5.634057 5.317235 4.700942 5.040555 11.475524 20 C 4.720119 4.224952 3.485168 4.550517 11.526664 21 C 5.786141 4.343545 3.762439 2.408758 9.953243 22 C 7.089323 5.400160 5.043944 1.299907 8.874803 23 C 9.189632 7.251917 7.174479 2.307116 7.768519 24 C 9.305712 7.567683 7.248334 1.377382 6.864560 25 C 10.635754 8.980242 8.574616 2.458834 5.389678 26 C 11.809483 10.034750 9.735136 3.739945 4.831830 27 C 13.046382 11.337746 10.970663 4.878392 3.509033 28 C 13.225872 11.690125 11.177757 5.072475 2.596079 29 C 12.198204 10.808182 10.191496 4.224911 3.510808 30 C 10.868740 9.434227 8.851291 2.839339 4.834513 31 C 14.589288 13.099450 12.550522 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585213 16.197261 33 H 2.150605 3.226506 2.129980 7.328412 14.507512 34 H 5.889073 4.236613 4.478617 4.134648 11.247764 35 H 7.478874 6.949318 6.586816 5.461129 10.934958 36 H 6.036509 4.890829 4.041387 2.560454 9.708408 37 H 10.047038 8.027626 8.066674 3.349925 7.732136 38 H 11.843425 9.940640 9.778017 4.093643 5.635823 39 H 13.956286 12.175498 11.873811 5.844468 3.485907 40 H 12.524032 11.290473 10.572946 4.860204 3.488904 41 H 10.093028 8.809672 8.125799 2.463764 5.654390 42 H 3.931489 3.305207 2.068721 4.940668 12.118873 43 H 4.149093 2.781711 2.084866 5.093277 12.399488 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617347 1.516419 0.000000 15 C 4.671291 4.121610 2.677687 1.553806 0.000000 16 C 5.078921 5.054110 3.893848 2.587368 1.485177 17 C 5.808363 5.750546 4.987137 3.821165 2.457697 18 C 6.371740 5.878873 5.296744 4.361470 2.818461 19 C 5.794093 4.924884 4.472263 3.852107 2.412326 20 C 4.845216 3.857233 3.147828 2.661542 1.475362 21 C 5.491021 4.794365 2.596849 1.472674 1.574181 22 C 6.620950 6.175797 3.877814 2.617459 2.674384 23 C 8.505670 8.401151 6.079050 4.784817 4.870531 24 C 8.805694 8.377616 6.027104 4.829427 4.734181 25 C 10.207649 9.648535 7.301625 6.183459 5.979943 26 C 11.287378 10.867192 8.477657 7.327538 7.201740 27 C 12.582125 12.060241 9.680660 8.578647 8.381649 28 C 12.898045 12.167762 9.858981 8.844915 8.526653 29 C 11.974363 11.100959 8.875760 7.931913 7.532312 30 C 10.607894 9.796095 7.549409 6.561434 6.196440 31 C 14.299089 13.507587 11.220246 10.243108 9.890443 32 H 1.080202 3.134259 4.461994 4.885001 5.445675 33 H 3.149835 1.080281 2.876448 4.058187 4.417591 34 H 5.159950 5.480440 4.171696 2.768437 2.226750 35 H 7.443087 6.928828 6.316725 5.341897 3.790607 36 H 5.964056 4.894537 2.761018 2.186141 2.209845 37 H 9.275506 9.323651 7.023603 5.725047 5.841748 38 H 11.207804 10.977156 8.574243 7.378779 7.371857 39 H 13.433109 12.999473 10.595722 9.473741 9.323069 40 H 12.410246 11.385731 9.264101 8.416708 7.935235 41 H 9.934278 8.985822 6.838226 5.935287 5.485154 42 H 4.143919 2.666088 1.087416 2.175393 2.895816 43 H 3.893049 3.176952 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636849 3.726711 4.044287 3.615651 2.649894 22 C 3.096316 4.133896 4.643014 4.572933 3.880846 23 C 4.720906 5.567087 6.299800 6.603902 6.139706 24 C 4.842329 5.577548 6.000002 6.180771 5.786186 25 C 6.106187 6.669276 6.902904 7.108085 6.858676 26 C 7.185427 7.738203 8.085921 8.398514 8.166559 27 C 8.395180 8.845888 9.060586 9.374178 9.232100 28 C 8.671350 9.023244 9.011985 9.237270 9.179294 29 C 7.811058 8.135669 7.976684 8.089817 8.045894 30 C 6.495218 6.917444 6.854018 6.941785 6.802586 31 C 10.039993 10.321364 10.227121 10.456832 10.465248 32 H 5.615904 6.274320 6.965811 6.538006 5.694150 33 H 5.520064 6.125494 6.004341 4.883142 3.866469 34 H 1.082884 2.109482 3.402505 3.827953 3.433445 35 H 3.300603 2.195941 1.088186 2.160659 3.330569 36 H 3.478975 4.380941 4.358141 3.684002 2.728038 37 H 5.538267 6.326244 7.149086 7.560656 7.142143 38 H 7.237596 7.865346 8.396939 8.771685 8.476557 39 H 9.261904 9.714723 10.001637 10.371895 10.229795 40 H 8.306382 8.542940 8.202890 8.235172 8.266152 41 H 5.937001 6.333105 6.118817 6.072946 5.935549 42 H 4.305255 5.242186 5.253395 4.230482 2.932721 43 H 4.676237 5.872496 6.281185 5.509592 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096939 4.721640 3.025051 2.507421 1.400788 27 C 7.281525 5.973490 4.408037 3.778605 2.421870 28 C 7.448666 6.305939 5.209629 4.268497 2.793600 29 C 6.486124 5.516509 4.953225 3.763932 2.421399 30 C 5.124795 4.130413 3.771741 2.484810 1.400264 31 C 8.829764 7.726979 6.623924 5.706902 4.232017 32 H 6.321306 7.339928 9.052542 9.476332 10.909269 33 H 4.999056 6.449846 8.782955 8.594982 9.769445 34 H 2.969139 3.077019 4.280069 4.703079 6.054299 35 H 4.841396 5.243130 6.652500 6.263854 6.981069 36 H 1.085548 2.129266 4.483625 3.906538 4.937326 37 H 4.931063 3.482312 1.080016 2.211309 2.944224 38 H 6.291853 4.839875 2.725615 2.734130 2.161298 39 H 8.227170 6.869159 5.071899 4.655412 3.406644 40 H 6.949098 6.155188 5.896395 4.634514 3.406246 41 H 4.466436 3.729717 4.035393 2.673208 2.145416 42 H 2.752652 4.145293 6.481076 6.199356 7.341288 43 H 3.076890 4.101362 6.080545 6.111888 7.380162 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399742 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926645 13.249838 13.639911 12.770324 11.392990 33 H 11.046701 12.169652 12.156913 11.016205 9.767009 34 H 6.987743 8.268408 8.716421 7.998920 6.666720 35 H 8.113820 8.972475 8.842492 7.824574 6.827707 36 H 6.255974 7.319332 7.302882 6.216859 4.927138 37 H 2.915002 4.248628 5.283830 5.309260 4.310816 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395477 2.149288 1.083499 42 H 8.599503 9.712794 9.737405 8.652846 7.386903 43 H 8.469141 9.681031 9.932947 9.029720 7.719415 31 32 33 34 35 31 C 0.000000 32 H 15.055168 0.000000 33 H 13.448019 4.165316 0.000000 34 H 10.114871 5.563435 6.090512 0.000000 35 H 9.972489 8.010246 6.995541 4.185516 0.000000 36 H 8.621947 6.890955 4.865849 3.979690 5.081202 37 H 6.626602 9.742621 9.760783 4.969236 7.443509 38 H 4.587934 11.772314 11.255416 6.879446 8.490074 39 H 2.672046 14.060921 13.147998 9.054568 9.897475 40 H 2.673184 13.251737 11.202793 8.614198 7.985241 41 H 4.603185 10.767606 8.885511 6.259291 6.130364 42 H 11.044844 5.193442 2.568809 4.792210 6.214299 43 H 11.292348 4.797411 3.536030 4.764028 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605459 2.255822 0.000000 39 H 8.318927 4.703377 2.462612 0.000000 40 H 6.540187 6.331046 4.957273 4.297940 0.000000 41 H 4.123362 4.781262 4.293427 4.957438 2.486198 42 H 2.492685 7.489865 8.827398 10.679847 8.921186 43 H 3.226471 6.963454 8.497898 10.548380 9.471128 41 42 43 41 H 0.000000 42 H 6.571012 0.000000 43 H 7.095784 1.782416 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): 0.3255869 0.0636694 0.0617263 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 2864.6317736473 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000018 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1088. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2691 2494. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2876 1788. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 3 cycles NFock= 3 Conv=0.71D-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 0.000001618 -0.000000386 0.000000019 2 9 -0.000000615 -0.000002213 0.000000399 3 9 -0.000001755 0.000001345 -0.000000092 4 8 0.000001149 0.000000769 -0.000000190 5 1 0.000001216 0.000000898 -0.000000222 6 7 -0.000000536 0.000002468 -0.000000387 7 7 0.000000603 0.000001765 -0.000000348 8 7 -0.000000060 0.000002140 -0.000000348 9 7 0.000000287 -0.000000171 -0.000000020 10 7 -0.000000270 -0.000002106 0.000000339 11 6 0.000000241 0.000001938 -0.000000294 12 6 -0.000000781 0.000002536 -0.000000345 13 6 -0.000000003 0.000002062 -0.000000358 14 6 0.000000232 0.000001006 -0.000000184 15 6 -0.000000505 0.000000257 -0.000000023 16 6 -0.000000255 -0.000000711 0.000000121 17 6 -0.000000912 -0.000001303 0.000000244 18 6 -0.000001835 -0.000001274 0.000000348 19 6 -0.000002176 -0.000000206 0.000000145 20 6 -0.000001659 0.000000434 -0.000000030 21 6 -0.000000055 0.000000625 -0.000000058 22 6 0.000000513 0.000000074 -0.000000065 23 6 0.000001690 -0.000000960 0.000000045 24 6 0.000000819 -0.000000747 0.000000045 25 6 0.000000642 -0.000001004 0.000000155 26 6 0.000001345 -0.000001492 0.000000240 27 6 0.000001189 -0.000001537 0.000000344 28 6 0.000000142 -0.000001589 0.000000285 29 6 -0.000000678 -0.000001178 0.000000355 30 6 -0.000000342 -0.000000774 0.000000178 31 6 -0.000000000 -0.000001964 0.000000095 32 1 0.000000671 0.000001772 -0.000000354 33 1 -0.000001406 0.000002885 -0.000000399 34 1 0.000000522 -0.000000878 0.000000111 35 1 -0.000002306 -0.000001779 0.000000414 36 1 -0.000000592 0.000001094 -0.000000142 37 1 0.000002269 -0.000001366 0.000000116 38 1 0.000002099 -0.000001665 0.000000166 39 1 0.000001693 -0.000002135 0.000000245 40 1 -0.000001290 -0.000000978 0.000000176 41 1 -0.000000853 -0.000000426 0.000000064 42 1 -0.000000660 0.000002303 -0.000000344 43 1 0.000000606 0.000002472 -0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002885 RMS 0.000001105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000083 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 18 104 DE= 3.05D-11 DEPred=-4.44D-12 R=-6.86D+00 Trust test=-6.86D+00 RLast= 5.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 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 --- 0.00093 0.00256 0.00449 0.01076 0.01156 Eigenvalues --- 0.01349 0.01540 0.01601 0.01767 0.01796 Eigenvalues --- 0.01809 0.01899 0.01912 0.02048 0.02087 Eigenvalues --- 0.02100 0.02145 0.02152 0.02183 0.02191 Eigenvalues --- 0.02205 0.02218 0.02256 0.02365 0.02413 Eigenvalues --- 0.02511 0.02524 0.02562 0.02584 0.02646 Eigenvalues --- 0.03180 0.03473 0.04650 0.05332 0.05723 Eigenvalues --- 0.05878 0.06280 0.06559 0.07150 0.07650 Eigenvalues --- 0.08301 0.09111 0.09215 0.11208 0.12778 Eigenvalues --- 0.13126 0.14382 0.15786 0.15893 0.15970 Eigenvalues --- 0.15997 0.16007 0.16009 0.16057 0.16139 Eigenvalues --- 0.16654 0.17508 0.17933 0.20559 0.21184 Eigenvalues --- 0.22005 0.22291 0.22821 0.22928 0.23543 Eigenvalues --- 0.23857 0.24043 0.24364 0.24615 0.24997 Eigenvalues --- 0.25032 0.25372 0.26000 0.26321 0.28226 Eigenvalues --- 0.29510 0.29921 0.31000 0.31653 0.33059 Eigenvalues --- 0.33266 0.33594 0.34392 0.34476 0.34921 Eigenvalues --- 0.35034 0.35148 0.35267 0.35305 0.35403 Eigenvalues --- 0.35433 0.35508 0.35586 0.35715 0.35906 Eigenvalues --- 0.35966 0.36364 0.37309 0.40249 0.42178 Eigenvalues --- 0.42498 0.43747 0.45799 0.46135 0.46418 Eigenvalues --- 0.46899 0.47795 0.48511 0.49081 0.49490 Eigenvalues --- 0.50393 0.51131 0.52133 0.52350 0.53848 Eigenvalues --- 0.54840 0.55831 0.56959 0.58919 0.61492 Eigenvalues --- 0.65005 0.67499 1.30021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.03713515D-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: 0.15304 0.84696 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 -0.00000 0.00000 3.29601 R2 3.24046 -0.00000 -0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 0.00000 2.55193 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 -0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 -0.00000 0.00000 2.49502 R9 2.55234 0.00000 0.00000 -0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 -0.00000 0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 -0.00000 0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 -0.00000 0.00000 -0.00000 2.45647 R14 2.60288 0.00000 0.00000 -0.00000 -0.00000 2.60288 R15 2.18766 -0.00000 -0.00000 0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 -0.00000 0.00000 2.04129 R17 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R18 2.86562 -0.00000 -0.00000 0.00000 -0.00000 2.86562 R19 2.05492 -0.00000 -0.00000 0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 -0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 0.00000 -0.00000 0.00000 -0.00000 2.78295 R23 2.80658 0.00000 -0.00000 0.00000 -0.00000 2.80658 R24 2.78803 0.00000 -0.00000 0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 -0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 -0.00000 0.00000 2.54359 R27 2.04635 0.00000 0.00000 -0.00000 0.00000 2.04635 R28 2.75267 -0.00000 -0.00000 0.00000 -0.00000 2.75267 R29 2.53568 -0.00000 0.00000 -0.00000 0.00000 2.53568 R30 2.05637 -0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00000 0.00000 2.51083 R32 2.79206 0.00000 -0.00000 0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 -0.00000 -0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 0.00000 0.00000 -0.00000 0.00000 2.04093 R36 2.78739 0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 0.00000 -0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 0.00000 -0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 -0.00000 0.00000 2.04987 R41 2.64513 -0.00000 -0.00000 0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 -0.00000 0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 -0.00000 0.00000 0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 0.00000 2.62076 R46 2.04899 -0.00000 -0.00000 0.00000 -0.00000 2.04899 R47 2.04752 0.00000 0.00000 -0.00000 0.00000 2.04752 A1 1.55228 0.00000 0.00000 -0.00000 0.00000 1.55228 A2 1.87132 0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 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3.08463 D55 -2.44611 -0.00000 -0.00001 0.00000 -0.00000 -2.44612 D56 0.53763 0.00000 -0.00000 0.00000 -0.00000 0.53763 D57 1.27399 -0.00000 -0.00001 0.00000 -0.00000 1.27399 D58 -2.02545 0.00000 -0.00000 -0.00000 -0.00000 -2.02545 D59 -0.19238 0.00000 -0.00000 0.00000 -0.00000 -0.19238 D60 -2.54930 0.00000 -0.00000 -0.00000 -0.00000 -2.54930 D61 2.32753 0.00000 -0.00000 0.00000 -0.00000 2.32753 D62 -0.02939 0.00000 -0.00000 0.00000 -0.00000 -0.02939 D63 3.13785 0.00000 -0.00000 -0.00000 -0.00000 3.13785 D64 -0.20508 -0.00000 -0.00000 0.00000 -0.00000 -0.20508 D65 -0.01840 0.00000 -0.00000 -0.00000 -0.00000 -0.01840 D66 2.92186 -0.00000 -0.00000 0.00000 -0.00000 2.92186 D67 -2.82269 0.00000 0.00000 -0.00000 -0.00000 -2.82269 D68 0.53623 0.00000 -0.00000 0.00000 -0.00000 0.53623 D69 0.51590 0.00000 0.00000 -0.00000 0.00000 0.51590 D70 -2.40836 0.00000 -0.00000 0.00000 -0.00000 -2.40836 D71 -0.28212 -0.00000 -0.00000 0.00000 -0.00000 -0.28212 D72 2.62557 0.00000 0.00000 -0.00000 0.00000 2.62557 D73 2.72193 0.00000 0.00001 -0.00000 0.00000 2.72193 D74 -0.25477 -0.00000 0.00000 -0.00000 0.00000 -0.25477 D75 -0.14305 0.00000 0.00000 -0.00000 -0.00000 -0.14305 D76 2.98584 0.00000 -0.00000 -0.00000 -0.00000 2.98584 D77 1.17345 0.00000 0.00000 -0.00000 -0.00000 1.17345 D78 -1.98084 0.00000 -0.00000 -0.00000 -0.00000 -1.98084 D79 -2.75551 0.00000 -0.00000 -0.00000 -0.00000 -2.75551 D80 0.37338 0.00000 -0.00000 -0.00000 -0.00000 0.37338 D81 0.01167 -0.00000 -0.00000 0.00000 0.00000 0.01167 D82 -3.13820 -0.00000 -0.00000 0.00000 -0.00000 -3.13820 D83 -3.12472 0.00000 0.00000 0.00000 0.00000 -3.12472 D84 0.00859 0.00000 0.00000 0.00000 0.00000 0.00859 D85 -3.00740 0.00000 0.00002 0.00000 0.00002 -3.00738 D86 0.13489 0.00000 0.00002 0.00000 0.00002 0.13491 D87 0.14282 0.00000 0.00002 0.00000 0.00002 0.14284 D88 -2.99807 0.00000 0.00002 0.00000 0.00002 -2.99805 D89 -3.13341 -0.00000 0.00000 -0.00000 0.00000 -3.13341 D90 0.01836 0.00000 0.00000 -0.00000 0.00000 0.01836 D91 0.00748 -0.00000 0.00000 -0.00000 0.00000 0.00748 D92 -3.12393 0.00000 0.00000 0.00000 0.00000 -3.12393 D93 3.13492 -0.00000 -0.00000 0.00000 -0.00000 3.13492 D94 -0.00544 0.00000 -0.00000 0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 -0.00000 0.00000 -0.00000 -0.00599 D96 3.13684 0.00000 -0.00000 -0.00000 -0.00000 3.13684 D97 -0.00384 0.00000 -0.00000 0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12770 0.00000 -0.00000 -0.00000 -0.00000 3.12770 D100 -0.00897 -0.00000 -0.00000 0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 -0.00000 0.00000 -0.00000 -0.00136 D102 -3.14007 -0.00000 -0.00000 0.00000 0.00000 -3.14007 D103 3.13534 -0.00000 -0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 -0.00000 -0.00000 -0.00000 -0.00336 D105 0.00282 -0.00000 0.00000 -0.00000 0.00000 0.00283 D106 -3.14003 -0.00000 0.00000 -0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 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 0.000013 0.000004 NO Predicted change in Energy=-3.432189D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582882 5.331209 7.264142 2 9 0 -1.125999 7.964920 3.820210 3 9 0 3.877095 9.621371 3.832059 4 8 0 3.100062 5.639934 4.899424 5 1 0 3.275080 5.388970 3.970584 6 7 0 5.296556 7.400555 0.961295 7 7 0 4.416028 5.999738 2.488761 8 7 0 4.967718 7.072056 3.097034 9 7 0 2.037246 7.549119 8.475043 10 7 0 -0.334682 9.377307 15.478927 11 6 0 4.635395 6.244790 1.209165 12 6 0 5.483603 7.895712 2.170858 13 6 0 4.926131 7.189518 4.545752 14 6 0 3.519081 6.945287 5.055739 15 6 0 2.407026 8.020745 4.910691 16 6 0 1.047493 7.532789 4.565266 17 6 0 0.103313 8.392312 4.139250 18 6 0 0.339754 9.824187 4.264388 19 6 0 1.628860 10.191345 4.201978 20 6 0 2.656124 9.361247 4.347044 21 6 0 3.043496 7.598262 6.287085 22 6 0 2.260645 6.935973 7.350809 23 6 0 0.956786 5.544713 8.846189 24 6 0 1.298771 6.773334 9.341066 25 6 0 0.947365 7.316160 10.666791 26 6 0 0.338606 6.517209 11.643160 27 6 0 0.005173 7.042990 12.881086 28 6 0 0.283828 8.385915 13.160691 29 6 0 0.897015 9.192521 12.196466 30 6 0 1.225070 8.656925 10.959996 31 6 0 -0.058788 8.935564 14.445037 32 1 0 4.306300 5.565838 0.436146 33 1 0 5.967363 8.828061 2.423261 34 1 0 0.817138 6.480078 4.671911 35 1 0 -0.478095 10.459467 4.598586 36 1 0 3.666276 8.391698 6.688358 37 1 0 0.375609 4.764117 9.314524 38 1 0 0.129788 5.471879 11.442294 39 1 0 -0.464992 6.421846 13.635068 40 1 0 1.111114 10.231520 12.420750 41 1 0 1.700042 9.271274 10.204386 42 1 0 5.297149 8.175399 4.815672 43 1 0 5.570575 6.422147 4.984055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112253 0.000000 3 F 5.953831 5.270192 0.000000 4 O 2.826489 4.942657 4.194626 0.000000 5 H 3.703295 5.101728 4.277246 0.977936 0.000000 6 N 7.602595 7.052738 3.897202 4.840788 4.145921 7 N 5.592666 6.028994 3.900145 2.769932 1.967384 8 N 5.643798 6.201095 2.868576 2.964409 2.541828 9 N 2.567461 5.643269 5.407086 4.190420 5.146711 10 N 9.355782 11.770586 12.387420 11.734194 12.703510 11 C 6.842165 6.555156 4.342338 4.042414 3.195046 12 C 6.908968 6.812634 2.884156 4.267888 3.794777 13 C 4.692576 6.144586 2.742944 2.420913 2.509733 14 C 3.351292 4.913548 2.964286 1.379840 1.912909 15 C 3.667635 3.697909 2.426223 2.479655 2.926356 16 C 3.523851 2.337929 3.592550 2.812046 3.148293 17 C 4.617837 1.340022 3.980751 4.139318 4.371340 18 C 5.543531 2.408859 3.569429 5.052775 5.326688 19 C 5.744552 3.562578 2.348675 4.833860 5.081967 20 C 5.089451 4.065924 1.350424 3.788189 4.037798 21 C 2.868373 4.858456 3.288619 2.400802 3.209482 22 C 1.744174 4.999322 4.712311 2.897176 3.853339 23 C 1.714776 5.954482 7.091464 4.492178 5.400951 24 C 2.544417 6.146481 6.716266 4.925183 5.887643 25 C 3.990229 7.182993 7.785299 6.380153 7.346530 26 C 4.704320 8.089468 9.119761 7.339839 8.292420 27 C 6.080249 9.177635 10.174711 8.674897 9.634580 28 C 6.766688 9.455656 10.072801 9.149870 10.118663 29 C 6.301425 8.704093 8.889775 8.409584 9.369489 30 C 4.984752 7.548705 7.666217 7.024839 7.983355 31 C 8.200715 10.722315 11.340054 10.581032 11.550203 32 H 7.354834 6.835010 5.306957 4.623997 3.686048 33 H 7.408493 7.280952 2.642588 4.951459 4.633566 34 H 2.936992 2.589581 4.465021 2.443225 2.779183 35 H 6.136110 2.692288 4.500850 6.010126 6.339610 36 H 3.746819 5.601277 3.116887 3.330628 4.068869 37 H 2.446052 6.533564 8.118544 5.261446 6.111880 38 H 4.425859 8.117168 9.443319 7.187483 8.107169 39 H 6.780264 9.957381 11.188819 9.467443 10.414280 40 H 7.129251 9.171229 9.043703 9.033766 9.976891 41 H 4.917608 7.102870 6.743047 6.579460 7.510879 42 H 5.280171 6.503236 2.252750 3.356008 3.545014 43 H 4.721296 6.969848 3.798685 2.592769 2.713646 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191556 6.625313 6.143146 0.000000 10 N 15.696498 14.238035 13.665317 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431800 12 C 1.320307 2.198976 1.342515 7.193070 14.599735 13 C 3.609721 2.430431 1.454067 4.890225 12.328701 14 C 4.486776 2.878881 2.439497 3.775194 11.375810 15 C 4.932723 3.739828 3.278187 3.614384 11.002037 16 C 5.573207 4.243719 4.211430 4.033142 11.154401 17 C 6.168691 5.200773 5.147011 4.821844 11.390800 18 C 6.430731 5.864748 5.509536 5.078094 11.243686 19 C 5.634051 5.317235 4.700940 5.040558 11.475527 20 C 4.720116 4.224953 3.485167 4.550516 11.526664 21 C 5.786139 4.343546 3.762439 2.408758 9.953243 22 C 7.089322 5.400160 5.043943 1.299907 8.874803 23 C 9.189631 7.251918 7.174479 2.307116 7.768518 24 C 9.305711 7.567683 7.248333 1.377382 6.864560 25 C 10.635753 8.980243 8.574616 2.458834 5.389678 26 C 11.809480 10.034749 9.735133 3.739944 4.831830 27 C 13.046380 11.337745 10.970660 4.878391 3.509033 28 C 13.225871 11.690125 11.177757 5.072475 2.596079 29 C 12.198204 10.808185 10.191499 4.224912 3.510808 30 C 10.868740 9.434230 8.851294 2.839341 4.834512 31 C 14.589287 13.099451 12.550522 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585213 16.197261 33 H 2.150605 3.226506 2.129980 7.328409 14.507510 34 H 5.889069 4.236613 4.478615 4.134650 11.247765 35 H 7.478866 6.949316 6.586812 5.461135 10.934965 36 H 6.036508 4.890830 4.041387 2.560454 9.708409 37 H 10.047038 8.027627 8.066674 3.349925 7.732134 38 H 11.843421 9.940636 9.778011 4.093641 5.635823 39 H 13.956283 12.175496 11.873806 5.844467 3.485907 40 H 12.524033 11.290476 10.572951 4.860206 3.488904 41 H 10.093029 8.809676 8.125805 2.463767 5.654390 42 H 3.931489 3.305207 2.068721 4.940668 12.118874 43 H 4.149093 2.781709 2.084866 5.093278 12.399490 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617346 1.516418 0.000000 15 C 4.671290 4.121607 2.677687 1.553807 0.000000 16 C 5.078918 5.054105 3.893848 2.587367 1.485177 17 C 5.808358 5.750538 4.987136 3.821165 2.457697 18 C 6.371735 5.878865 5.296744 4.361470 2.818461 19 C 5.794091 4.924878 4.472263 3.852108 2.412326 20 C 4.845216 3.857230 3.147829 2.661542 1.475362 21 C 5.491020 4.794363 2.596849 1.472674 1.574181 22 C 6.620950 6.175795 3.877814 2.617459 2.674385 23 C 8.505670 8.401150 6.079050 4.784818 4.870532 24 C 8.805693 8.377614 6.027104 4.829427 4.734182 25 C 10.207649 9.648533 7.301625 6.183459 5.979944 26 C 11.287377 10.867188 8.477652 7.327536 7.201744 27 C 12.582124 12.060237 9.680656 8.578645 8.381653 28 C 12.898045 12.167760 9.858982 8.844915 8.526654 29 C 11.974364 11.100960 8.875765 7.931914 7.532310 30 C 10.607895 9.796096 7.549415 6.561436 6.196437 31 C 14.299089 13.507585 11.220247 10.243108 9.890444 32 H 1.080202 3.134259 4.461994 4.885001 5.445675 33 H 3.149835 1.080281 2.876448 4.058184 4.417586 34 H 5.159948 5.480436 4.171696 2.768436 2.226750 35 H 7.443082 6.928820 6.316725 5.341897 3.790607 36 H 5.964056 4.894536 2.761019 2.186141 2.209845 37 H 9.275507 9.323650 7.023604 5.725048 5.841749 38 H 11.207802 10.977150 8.574233 7.378775 7.371863 39 H 13.433107 12.999468 10.595715 9.473738 9.323074 40 H 12.410247 11.385734 9.264109 8.416711 7.935231 41 H 9.934279 8.985826 6.838237 5.935291 5.485148 42 H 4.143919 2.666089 1.087416 2.175393 2.895818 43 H 3.893047 3.176953 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745521 2.359607 1.341824 0.000000 20 C 2.445112 2.738404 2.363622 1.328675 0.000000 21 C 2.636849 3.726712 4.044288 3.615653 2.649893 22 C 3.096317 4.133899 4.643016 4.572935 3.880846 23 C 4.720909 5.567092 6.299804 6.603906 6.139706 24 C 4.842332 5.577553 6.000006 6.180775 5.786186 25 C 6.106190 6.669281 6.902909 7.108089 6.858676 26 C 7.185437 7.738220 8.085938 8.398525 8.166563 27 C 8.395189 8.845903 9.060602 9.374189 9.232104 28 C 8.671352 9.023250 9.011991 9.237274 9.179294 29 C 7.811054 8.135664 7.976679 8.089813 8.045890 30 C 6.495213 6.917437 6.854011 6.941779 6.802582 31 C 10.039996 10.321369 10.227126 10.456835 10.465248 32 H 5.615902 6.274316 6.965806 6.538004 5.694150 33 H 5.520058 6.125486 6.004331 4.883133 3.866463 34 H 1.082884 2.109482 3.402504 3.827954 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478975 4.380942 4.358142 3.684003 2.728036 37 H 5.538269 6.326248 7.149089 7.560659 7.142144 38 H 7.237613 7.865372 8.396964 8.771701 8.476563 39 H 9.261917 9.714745 10.001659 10.371910 10.229801 40 H 8.306373 8.542927 8.202876 8.235162 8.266145 41 H 5.936987 6.333087 6.118797 6.072931 5.935540 42 H 4.305256 5.242188 5.253397 4.230485 2.932723 43 H 4.676236 5.872495 6.281185 5.509593 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096938 4.721639 3.025052 2.507420 1.400788 27 C 7.281524 5.973489 4.408037 3.778605 2.421870 28 C 7.448667 6.305939 5.209628 4.268497 2.793600 29 C 6.486126 5.516510 4.953224 3.763932 2.421399 30 C 5.124797 4.130414 3.771739 2.484810 1.400264 31 C 8.829764 7.726979 6.623923 5.706902 4.232016 32 H 6.321306 7.339928 9.052543 9.476332 10.909270 33 H 4.999054 6.449844 8.782953 8.594979 9.769442 34 H 2.969140 3.077020 4.280071 4.703081 6.054302 35 H 4.841398 5.243133 6.652506 6.263861 6.981077 36 H 1.085548 2.129266 4.483625 3.906538 4.937326 37 H 4.931063 3.482312 1.080016 2.211309 2.944223 38 H 6.291850 4.839873 2.725617 2.734130 2.161298 39 H 8.227168 6.869158 5.071900 4.655412 3.406644 40 H 6.949101 6.155189 5.896394 4.634514 3.406246 41 H 4.466440 3.729719 4.035391 2.673208 2.145416 42 H 2.752653 4.145293 6.481076 6.199355 7.341288 43 H 3.076891 4.101363 6.080545 6.111888 7.380163 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926646 13.249838 13.639911 12.770324 11.392990 33 H 11.046695 12.169647 12.156911 11.016206 9.767010 34 H 6.987753 8.268417 8.716423 7.998915 6.666715 35 H 8.113842 8.972496 8.842500 7.824568 6.827699 36 H 6.255970 7.319329 7.302883 6.216863 4.927142 37 H 2.915003 4.248629 5.283829 5.309257 4.310813 38 H 1.084743 2.134020 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599497 9.712790 9.737406 8.652852 7.386909 43 H 8.469133 9.681025 9.932948 9.029729 7.719425 31 32 33 34 35 31 C 0.000000 32 H 15.055168 0.000000 33 H 13.448017 4.165316 0.000000 34 H 10.114873 5.563434 6.090507 0.000000 35 H 9.972498 8.010241 6.995532 4.185516 0.000000 36 H 8.621947 6.890955 4.865847 3.979690 5.081204 37 H 6.626600 9.742623 9.760782 4.969238 7.443514 38 H 4.587934 11.772314 11.255407 6.879462 8.490106 39 H 2.672046 14.060922 13.147991 9.054580 9.897503 40 H 2.673183 13.251737 11.202796 8.614189 7.985224 41 H 4.603185 10.767606 8.885514 6.259278 6.130341 42 H 11.044845 5.193442 2.568809 4.792211 6.214302 43 H 11.292350 4.797409 3.536032 4.764027 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605452 2.255828 0.000000 39 H 8.318923 4.703379 2.462612 0.000000 40 H 6.540193 6.331042 4.957273 4.297940 0.000000 41 H 4.123370 4.781259 4.293427 4.957438 2.486198 42 H 2.492687 7.489865 8.827387 10.679840 8.921196 43 H 3.226473 6.963455 8.497883 10.548369 9.471143 41 42 43 41 H 0.000000 42 H 6.571024 0.000000 43 H 7.095801 1.782416 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): 0.3255869 0.0636694 0.0617263 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 2864.6317669300 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000017 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1745. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 3321 2664. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1745. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3330 363. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001655 -0.000000426 -0.000000002 2 9 -0.000000613 -0.000002199 0.000000409 3 9 -0.000001786 0.000001344 -0.000000135 4 8 0.000001172 0.000000742 -0.000000199 5 1 0.000001206 0.000000906 -0.000000209 6 7 -0.000000589 0.000002443 -0.000000353 7 7 0.000000596 0.000001763 -0.000000336 8 7 -0.000000077 0.000002139 -0.000000325 9 7 0.000000241 -0.000000137 0.000000005 10 7 -0.000000267 -0.000002098 0.000000371 11 6 0.000000310 0.000001995 -0.000000384 12 6 -0.000000744 0.000002528 -0.000000413 13 6 0.000000003 0.000002068 -0.000000319 14 6 0.000000180 0.000000952 -0.000000168 15 6 -0.000000521 0.000000308 0.000000062 16 6 -0.000000226 -0.000000714 0.000000119 17 6 -0.000000888 -0.000001391 0.000000247 18 6 -0.000001894 -0.000001096 0.000000319 19 6 -0.000002218 -0.000000350 0.000000190 20 6 -0.000001556 0.000000462 -0.000000036 21 6 -0.000000054 0.000000680 -0.000000143 22 6 0.000000491 0.000000047 -0.000000041 23 6 0.000001664 -0.000000966 0.000000069 24 6 0.000000862 -0.000000702 0.000000051 25 6 0.000000634 -0.000001011 0.000000132 26 6 0.000001316 -0.000001492 0.000000200 27 6 0.000001099 -0.000001750 0.000000245 28 6 0.000000161 -0.000001551 0.000000284 29 6 -0.000000538 -0.000001110 0.000000223 30 6 -0.000000293 -0.000000796 0.000000163 31 6 -0.000000051 -0.000001902 0.000000239 32 1 0.000000668 0.000001767 -0.000000316 33 1 -0.000001400 0.000002864 -0.000000391 34 1 0.000000521 -0.000000860 0.000000113 35 1 -0.000002296 -0.000001801 0.000000411 36 1 -0.000000600 0.000001055 -0.000000135 37 1 0.000002281 -0.000001356 0.000000097 38 1 0.000002047 -0.000001617 0.000000158 39 1 0.000001630 -0.000002119 0.000000261 40 1 -0.000001241 -0.000000968 0.000000219 41 1 -0.000000815 -0.000000454 0.000000114 42 1 -0.000000671 0.000002306 -0.000000348 43 1 0.000000603 0.000002499 -0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002864 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 0.000000075 RMS 0.000000019 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 18 105 DE= -5.00D-12 DEPred=-3.43D-11 R= 1.46D-01 Trust test= 1.46D-01 RLast= 4.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00157 0.00238 0.00368 0.01047 0.01149 Eigenvalues --- 0.01336 0.01539 0.01595 0.01754 0.01796 Eigenvalues --- 0.01810 0.01895 0.01913 0.02048 0.02087 Eigenvalues --- 0.02100 0.02146 0.02152 0.02184 0.02190 Eigenvalues --- 0.02205 0.02218 0.02250 0.02365 0.02408 Eigenvalues --- 0.02511 0.02525 0.02562 0.02587 0.02645 Eigenvalues --- 0.03182 0.03472 0.04654 0.05322 0.05723 Eigenvalues --- 0.05881 0.06216 0.06550 0.07128 0.07670 Eigenvalues --- 0.08332 0.09120 0.09195 0.11100 0.12760 Eigenvalues --- 0.13044 0.14134 0.15787 0.15894 0.15968 Eigenvalues --- 0.15996 0.16007 0.16008 0.16055 0.16140 Eigenvalues --- 0.16659 0.17478 0.17915 0.20539 0.21109 Eigenvalues --- 0.21992 0.22259 0.22824 0.22927 0.23540 Eigenvalues --- 0.23853 0.24023 0.24371 0.24613 0.24984 Eigenvalues --- 0.25030 0.25308 0.25998 0.26202 0.28216 Eigenvalues --- 0.29488 0.29906 0.30848 0.31634 0.33065 Eigenvalues --- 0.33248 0.33576 0.34382 0.34468 0.34916 Eigenvalues --- 0.35034 0.35149 0.35260 0.35306 0.35402 Eigenvalues --- 0.35433 0.35508 0.35583 0.35716 0.35903 Eigenvalues --- 0.35961 0.36358 0.37255 0.40228 0.42194 Eigenvalues --- 0.42498 0.43666 0.45798 0.46101 0.46205 Eigenvalues --- 0.46856 0.47787 0.48442 0.49113 0.49251 Eigenvalues --- 0.50196 0.51218 0.52111 0.52330 0.53761 Eigenvalues --- 0.54767 0.55859 0.56980 0.58905 0.61503 Eigenvalues --- 0.65014 0.67451 1.30005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-7.16102815D-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= 1.56666094D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 -0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 -0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 -0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 -0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 -0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 -0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 -0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 -0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 -0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 -0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 -0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 -0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 -0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 0.00000 0.00000 -0.00000 -0.00000 2.09573 A7 2.27677 -0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 -0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 -0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 -0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 -0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90258 -0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 -0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 -0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10532 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13684 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12770 0.00000 0.00000 -0.00000 -0.00000 3.12769 D100 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 D103 3.13534 -0.00000 0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 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 0.000014 0.000004 NO Predicted change in Energy=-3.216172D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582876 5.331209 7.264141 2 9 0 -1.125995 7.964933 3.820207 3 9 0 3.877105 9.621370 3.832068 4 8 0 3.100057 5.639933 4.899422 5 1 0 3.275074 5.388970 3.970582 6 7 0 5.296555 7.400554 0.961295 7 7 0 4.416023 5.999737 2.488759 8 7 0 4.967716 7.072052 3.097034 9 7 0 2.037246 7.549117 8.475044 10 7 0 -0.334685 9.377307 15.478926 11 6 0 4.635391 6.244790 1.209163 12 6 0 5.483603 7.895708 2.170860 13 6 0 4.926131 7.189511 4.545753 14 6 0 3.519080 6.945285 5.055739 15 6 0 2.407028 8.020746 4.910692 16 6 0 1.047494 7.532794 4.565265 17 6 0 0.103318 8.392321 4.139248 18 6 0 0.339764 9.824195 4.264388 19 6 0 1.628870 10.191350 4.201981 20 6 0 2.656130 9.361249 4.347048 21 6 0 3.043496 7.598259 6.287086 22 6 0 2.260644 6.935972 7.350809 23 6 0 0.956781 5.544714 8.846189 24 6 0 1.298770 6.773334 9.341066 25 6 0 0.947365 7.316159 10.666791 26 6 0 0.338630 6.517201 11.643170 27 6 0 0.005195 7.042982 12.881095 28 6 0 0.283826 8.385915 13.160691 29 6 0 0.896990 9.192527 12.196456 30 6 0 1.225046 8.656931 10.959987 31 6 0 -0.058791 8.935564 14.445036 32 1 0 4.306294 5.565841 0.436143 33 1 0 5.967367 8.828055 2.423265 34 1 0 0.817136 6.480084 4.671908 35 1 0 -0.478085 10.459477 4.598586 36 1 0 3.666278 8.391693 6.688359 37 1 0 0.375601 4.764120 9.314523 38 1 0 0.129833 5.471866 11.442311 39 1 0 -0.464951 6.421834 13.635084 40 1 0 1.111070 10.231532 12.420734 41 1 0 1.700000 9.271285 10.204369 42 1 0 5.297154 8.175389 4.815674 43 1 0 5.570571 6.422135 4.984053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112256 0.000000 3 F 5.953830 5.270193 0.000000 4 O 2.826489 4.942656 4.194626 0.000000 5 H 3.703296 5.101726 4.277247 0.977936 0.000000 6 N 7.602596 7.052734 3.897204 4.840789 4.145922 7 N 5.592667 6.028990 3.900147 2.769933 1.967385 8 N 5.643798 6.201092 2.868577 2.964409 2.541828 9 N 2.567461 5.643271 5.407082 4.190420 5.146711 10 N 9.355781 11.770587 12.387415 11.734194 12.703510 11 C 6.842166 6.555152 4.342340 4.042415 3.195047 12 C 6.908968 6.812630 2.884157 4.267888 3.794778 13 C 4.692576 6.144585 2.742944 2.420913 2.509733 14 C 3.351292 4.913547 2.964286 1.379840 1.912909 15 C 3.667636 3.697909 2.426222 2.479654 2.926355 16 C 3.523853 2.337929 3.592551 2.812045 3.148292 17 C 4.617840 1.340022 3.980752 4.139317 4.371339 18 C 5.543533 2.408858 3.569429 5.052774 5.326686 19 C 5.744554 3.562578 2.348675 4.833861 5.081967 20 C 5.089452 4.065923 1.350425 3.788189 4.037798 21 C 2.868373 4.858457 3.288616 2.400801 3.209482 22 C 1.744174 4.999324 4.712309 2.897176 3.853339 23 C 1.714776 5.954487 7.091462 4.492178 5.400952 24 C 2.544417 6.146485 6.716263 4.925183 5.887643 25 C 3.990229 7.182997 7.785295 6.380153 7.346530 26 C 4.704320 8.089487 9.119758 7.339837 8.292419 27 C 6.080249 9.177652 10.174708 8.674896 9.634579 28 C 6.766688 9.455658 10.072796 9.149870 10.118663 29 C 6.301425 8.704080 8.889769 8.409586 9.369490 30 C 4.984752 7.548690 7.666211 7.024841 7.983356 31 C 8.200714 10.722316 11.340049 10.581032 11.550203 32 H 7.354836 6.835005 5.306960 4.623999 3.686049 33 H 7.408493 7.280948 2.642588 4.951459 4.633567 34 H 2.936995 2.589581 4.465022 2.443224 2.779181 35 H 6.136112 2.692287 4.500850 6.010125 6.339608 36 H 3.746819 5.601277 3.116882 3.330628 4.068869 37 H 2.446052 6.533568 8.118542 5.261447 6.111881 38 H 4.425859 8.117202 9.443317 7.187480 8.107166 39 H 6.780264 9.957407 11.188817 9.467441 10.414278 40 H 7.129250 9.171204 9.043695 9.033768 9.976892 41 H 4.917607 7.102840 6.743039 6.579463 7.510881 42 H 5.280171 6.503237 2.252750 3.356008 3.545014 43 H 4.721296 6.969847 3.798685 2.592768 2.713644 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191556 6.625313 6.143145 0.000000 10 N 15.696497 14.238036 13.665318 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431800 12 C 1.320307 2.198976 1.342515 7.193069 14.599734 13 C 3.609721 2.430431 1.454067 4.890225 12.328703 14 C 4.486776 2.878882 2.439497 3.775194 11.375810 15 C 4.932721 3.739827 3.278186 3.614385 11.002037 16 C 5.573204 4.243717 4.211428 4.033144 11.154400 17 C 6.168687 5.200770 5.147008 4.821845 11.390800 18 C 6.430727 5.864745 5.509533 5.078095 11.243685 19 C 5.634049 5.317234 4.700939 5.040559 11.475526 20 C 4.720115 4.224953 3.485167 4.550515 11.526662 21 C 5.786139 4.343546 3.762439 2.408758 9.953243 22 C 7.089322 5.400161 5.043943 1.299906 8.874803 23 C 9.189632 7.251919 7.174479 2.307117 7.768517 24 C 9.305710 7.567684 7.248333 1.377382 6.864560 25 C 10.635752 8.980244 8.574616 2.458834 5.389678 26 C 11.809478 10.034747 9.735129 3.739943 4.831830 27 C 13.046378 11.337744 10.970657 4.878391 3.509033 28 C 13.225870 11.690126 11.177757 5.072475 2.596079 29 C 12.198204 10.808187 10.191502 4.224913 3.510808 30 C 10.868740 9.434232 8.851297 2.839342 4.834512 31 C 14.589286 13.099452 12.550522 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585214 16.197262 33 H 2.150605 3.226506 2.129980 7.328408 14.507509 34 H 5.889067 4.236611 4.478613 4.134651 11.247765 35 H 7.478861 6.949313 6.586810 5.461137 10.934965 36 H 6.036507 4.890830 4.041387 2.560454 9.708409 37 H 10.047039 8.027629 8.066675 3.349925 7.732132 38 H 11.843418 9.940633 9.778004 4.093638 5.635824 39 H 13.956281 12.175494 11.873801 5.844465 3.485906 40 H 12.524035 11.290480 10.572956 4.860208 3.488904 41 H 10.093031 8.809680 8.125812 2.463771 5.654390 42 H 3.931489 3.305207 2.068721 4.940668 12.118876 43 H 4.149092 2.781707 2.084866 5.093279 12.399494 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617345 1.516418 0.000000 15 C 4.671289 4.121605 2.677688 1.553807 0.000000 16 C 5.078915 5.054102 3.893847 2.587367 1.485177 17 C 5.808354 5.750535 4.987135 3.821165 2.457697 18 C 6.371731 5.878861 5.296743 4.361469 2.818460 19 C 5.794089 4.924875 4.472264 3.852108 2.412327 20 C 4.845215 3.857228 3.147829 2.661542 1.475362 21 C 5.491020 4.794363 2.596850 1.472674 1.574181 22 C 6.620950 6.175794 3.877814 2.617459 2.674385 23 C 8.505671 8.401149 6.079050 4.784818 4.870533 24 C 8.805694 8.377614 6.027104 4.829427 4.734183 25 C 10.207649 9.648533 7.301625 6.183459 5.979944 26 C 11.287376 10.867184 8.477647 7.327534 7.201748 27 C 12.582124 12.060234 9.680652 8.578644 8.381656 28 C 12.898045 12.167760 9.858983 8.844915 8.526654 29 C 11.974365 11.100962 8.875771 7.931916 7.532307 30 C 10.607896 9.796098 7.549421 6.561438 6.196433 31 C 14.299089 13.507585 11.220248 10.243109 9.890444 32 H 1.080202 3.134259 4.461994 4.885002 5.445673 33 H 3.149835 1.080281 2.876448 4.058184 4.417584 34 H 5.159946 5.480434 4.171695 2.768436 2.226750 35 H 7.443078 6.928816 6.316725 5.341897 3.790606 36 H 5.964055 4.894535 2.761020 2.186141 2.209844 37 H 9.275509 9.323651 7.023604 5.725048 5.841750 38 H 11.207800 10.977143 8.574223 7.378771 7.371869 39 H 13.433107 12.999463 10.595709 9.473735 9.323079 40 H 12.410248 11.385738 9.264119 8.416714 7.935226 41 H 9.934281 8.985830 6.838249 5.935295 5.485140 42 H 4.143919 2.666089 1.087416 2.175393 2.895819 43 H 3.893046 3.176954 1.093744 2.118358 3.545271 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456650 0.000000 19 C 2.745522 2.359608 1.341825 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636850 3.726713 4.044288 3.615654 2.649893 22 C 3.096318 4.133900 4.643017 4.572936 3.880845 23 C 4.720912 5.567096 6.299807 6.603908 6.139707 24 C 4.842334 5.577556 6.000008 6.180776 5.786186 25 C 6.106192 6.669284 6.902911 7.108090 6.858675 26 C 7.185448 7.738235 8.085952 8.398534 8.166567 27 C 8.395198 8.845916 9.060614 9.374197 9.232106 28 C 8.671353 9.023251 9.011991 9.237274 9.179292 29 C 7.811047 8.135653 7.976666 8.089804 8.045884 30 C 6.495205 6.917425 6.853997 6.941770 6.802575 31 C 10.039996 10.321369 10.227126 10.456834 10.465246 32 H 5.615900 6.274312 6.965802 6.538002 5.694149 33 H 5.520055 6.125482 6.004327 4.883130 3.866461 34 H 1.082884 2.109482 3.402504 3.827955 3.433445 35 H 3.300602 2.195940 1.088186 2.160659 3.330568 36 H 3.478975 4.380942 4.358141 3.684003 2.728035 37 H 5.538272 6.326251 7.149091 7.560661 7.142144 38 H 7.237630 7.865398 8.396988 8.771717 8.476570 39 H 9.261930 9.714765 10.001678 10.371923 10.229806 40 H 8.306360 8.542907 8.202853 8.235146 8.266136 41 H 5.936970 6.333061 6.118768 6.072911 5.935528 42 H 4.305257 5.242189 5.253399 4.230488 2.932725 43 H 4.676235 5.872494 6.281184 5.509594 4.187855 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096936 4.721638 3.025053 2.507420 1.400788 27 C 7.281523 5.973489 4.408038 3.778605 2.421870 28 C 7.448667 6.305939 5.209628 4.268497 2.793600 29 C 6.486127 5.516511 4.953222 3.763932 2.421399 30 C 5.124798 4.130415 3.771738 2.484810 1.400264 31 C 8.829764 7.726979 6.623922 5.706902 4.232016 32 H 6.321306 7.339929 9.052544 9.476333 10.909270 33 H 4.999053 6.449842 8.782952 8.594978 9.769440 34 H 2.969140 3.077021 4.280074 4.703084 6.054304 35 H 4.841398 5.243134 6.652509 6.263863 6.981079 36 H 1.085548 2.129266 4.483625 3.906538 4.937326 37 H 4.931064 3.482313 1.080016 2.211308 2.944223 38 H 6.291846 4.839871 2.725619 2.734129 2.161298 39 H 8.227166 6.869157 5.071901 4.655412 3.406643 40 H 6.949103 6.155190 5.896392 4.634514 3.406246 41 H 4.466443 3.729721 4.035389 2.673208 2.145416 42 H 2.752654 4.145293 6.481075 6.199355 7.341288 43 H 3.076893 4.101364 6.080545 6.111889 7.380164 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926647 13.249839 13.639912 12.770324 11.392990 33 H 11.046690 12.169642 12.156909 11.016208 9.767012 34 H 6.987763 8.268425 8.716423 7.998909 6.666707 35 H 8.113860 8.972511 8.842500 7.824553 6.827683 36 H 6.255966 7.319326 7.302883 6.216867 4.927147 37 H 2.915005 4.248629 5.283827 5.309254 4.310810 38 H 1.084743 2.134020 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599491 9.712785 9.737406 8.652858 7.386916 43 H 8.469126 9.681020 9.932951 9.029740 7.719436 31 32 33 34 35 31 C 0.000000 32 H 15.055169 0.000000 33 H 13.448016 4.165316 0.000000 34 H 10.114873 5.563432 6.090504 0.000000 35 H 9.972498 8.010236 6.995528 4.185516 0.000000 36 H 8.621948 6.890955 4.865845 3.979690 5.081204 37 H 6.626599 9.742625 9.760781 4.969241 7.443517 38 H 4.587935 11.772315 11.255399 6.879480 8.490136 39 H 2.672046 14.060923 13.147985 9.054593 9.897527 40 H 2.673183 13.251737 11.202801 8.614177 7.985197 41 H 4.603185 10.767606 8.885520 6.259263 6.130307 42 H 11.044846 5.193442 2.568809 4.792212 6.214304 43 H 11.292354 4.797408 3.536033 4.764026 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605445 2.255834 0.000000 39 H 8.318918 4.703381 2.462613 0.000000 40 H 6.540200 6.331039 4.957273 4.297940 0.000000 41 H 4.123380 4.781255 4.293427 4.957438 2.486198 42 H 2.492687 7.489865 8.827376 10.679831 8.921208 43 H 3.226476 6.963455 8.497867 10.548359 9.471160 41 42 43 41 H 0.000000 42 H 6.571038 0.000000 43 H 7.095821 1.782416 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): 0.3255870 0.0636694 0.0617263 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 2864.6317667136 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000017 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2669 633. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2289 1833. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 3 cycles NFock= 3 Conv=0.37D-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 0.000001682 -0.000000468 -0.000000026 2 9 -0.000000583 -0.000002186 0.000000414 3 9 -0.000001772 0.000001319 -0.000000169 4 8 0.000001147 0.000000710 -0.000000171 5 1 0.000001210 0.000000909 -0.000000233 6 7 -0.000000670 0.000002439 -0.000000396 7 7 0.000000666 0.000001850 -0.000000285 8 7 -0.000000144 0.000002079 -0.000000350 9 7 0.000000179 -0.000000051 0.000000145 10 7 -0.000000268 -0.000002080 0.000000402 11 6 0.000000330 0.000001983 -0.000000454 12 6 -0.000000702 0.000002527 -0.000000325 13 6 0.000000047 0.000002092 -0.000000354 14 6 0.000000219 0.000000868 -0.000000204 15 6 -0.000000518 0.000000356 0.000000150 16 6 -0.000000225 -0.000000750 0.000000131 17 6 -0.000000929 -0.000001399 0.000000251 18 6 -0.000001872 -0.000000929 0.000000257 19 6 -0.000002217 -0.000000652 0.000000286 20 6 -0.000001571 0.000000673 -0.000000080 21 6 -0.000000063 0.000000744 -0.000000250 22 6 0.000000425 -0.000000056 -0.000000044 23 6 0.000001621 -0.000000935 0.000000093 24 6 0.000000931 -0.000000723 0.000000006 25 6 0.000000633 -0.000001039 0.000000086 26 6 0.000001280 -0.000001519 0.000000251 27 6 0.000001076 -0.000001857 0.000000188 28 6 0.000000166 -0.000001489 0.000000322 29 6 -0.000000500 -0.000001102 0.000000166 30 6 -0.000000264 -0.000000726 0.000000178 31 6 -0.000000056 -0.000001925 0.000000226 32 1 0.000000664 0.000001760 -0.000000300 33 1 -0.000001387 0.000002856 -0.000000398 34 1 0.000000516 -0.000000883 0.000000127 35 1 -0.000002301 -0.000001817 0.000000412 36 1 -0.000000580 0.000001047 -0.000000116 37 1 0.000002305 -0.000001333 0.000000063 38 1 0.000002040 -0.000001588 0.000000155 39 1 0.000001626 -0.000002117 0.000000260 40 1 -0.000001230 -0.000000962 0.000000220 41 1 -0.000000816 -0.000000468 0.000000135 42 1 -0.000000683 0.000002310 -0.000000344 43 1 0.000000585 0.000002532 -0.000000424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002856 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 0.000000214 RMS 0.000000033 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 18 106 DE= -3.41D-11 DEPred=-3.22D-12 R= 1.06D+01 Trust test= 1.06D+01 RLast= 5.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00164 0.00236 0.00426 0.01067 0.01128 Eigenvalues --- 0.01339 0.01538 0.01588 0.01754 0.01796 Eigenvalues --- 0.01811 0.01895 0.01912 0.02046 0.02087 Eigenvalues --- 0.02100 0.02146 0.02152 0.02183 0.02191 Eigenvalues --- 0.02205 0.02218 0.02251 0.02365 0.02411 Eigenvalues --- 0.02511 0.02521 0.02563 0.02588 0.02646 Eigenvalues --- 0.03187 0.03402 0.04670 0.05324 0.05719 Eigenvalues --- 0.05885 0.06177 0.06545 0.07101 0.07691 Eigenvalues --- 0.08223 0.09118 0.09190 0.11106 0.12756 Eigenvalues --- 0.13102 0.13962 0.15785 0.15892 0.15965 Eigenvalues --- 0.15997 0.16007 0.16008 0.16059 0.16143 Eigenvalues --- 0.16672 0.17428 0.17923 0.20542 0.21079 Eigenvalues --- 0.22000 0.22231 0.22817 0.22917 0.23541 Eigenvalues --- 0.23842 0.24041 0.24379 0.24621 0.24994 Eigenvalues --- 0.25034 0.25379 0.25984 0.26280 0.28057 Eigenvalues --- 0.29452 0.29859 0.30960 0.31542 0.32945 Eigenvalues --- 0.33193 0.33476 0.34394 0.34473 0.34917 Eigenvalues --- 0.35034 0.35149 0.35263 0.35306 0.35403 Eigenvalues --- 0.35432 0.35505 0.35588 0.35719 0.35902 Eigenvalues --- 0.35965 0.36360 0.37181 0.40286 0.42209 Eigenvalues --- 0.42498 0.43527 0.45797 0.46105 0.46335 Eigenvalues --- 0.46853 0.47783 0.48464 0.48990 0.49458 Eigenvalues --- 0.50337 0.51127 0.52132 0.52312 0.53756 Eigenvalues --- 0.54806 0.55864 0.56921 0.58919 0.61496 Eigenvalues --- 0.65007 0.67376 1.29992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-9.57703844D-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= 1.64336950D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 -0.00000 0.00000 -0.00000 -0.00000 2.60288 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 -0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 -0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 -0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 -0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 -0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 -0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 -0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10533 0.00000 0.00000 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A63 2.07689 0.00000 0.00000 -0.00000 -0.00000 2.07689 A64 2.08816 -0.00000 0.00000 0.00000 0.00000 2.08816 A65 2.10397 0.00000 0.00000 0.00000 0.00000 2.10397 A66 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A67 2.09768 0.00000 0.00000 -0.00000 -0.00000 2.09768 A68 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A69 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A70 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A71 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A72 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A73 2.10547 -0.00000 0.00000 0.00000 0.00000 2.10547 A74 2.07582 0.00000 0.00000 -0.00000 -0.00000 2.07581 A75 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A76 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A77 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.01086 0.00000 0.00000 0.00000 0.00000 0.01086 D2 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D3 -0.01220 -0.00000 0.00000 -0.00000 -0.00000 -0.01220 D4 3.12469 -0.00000 0.00000 0.00000 0.00000 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0.00000 -0.19238 D60 -2.54930 0.00000 0.00000 0.00000 0.00000 -2.54930 D61 2.32753 0.00000 0.00000 0.00000 0.00000 2.32753 D62 -0.02939 0.00000 0.00000 0.00000 0.00000 -0.02939 D63 3.13785 -0.00000 0.00000 0.00000 0.00000 3.13785 D64 -0.20508 -0.00000 0.00000 0.00000 0.00000 -0.20508 D65 -0.01840 -0.00000 0.00000 -0.00000 -0.00000 -0.01840 D66 2.92186 -0.00000 0.00000 0.00000 0.00000 2.92186 D67 -2.82269 -0.00000 0.00000 0.00000 0.00000 -2.82269 D68 0.53623 0.00000 0.00000 0.00000 0.00000 0.53623 D69 0.51590 -0.00000 0.00000 -0.00000 -0.00000 0.51590 D70 -2.40836 -0.00000 0.00000 0.00000 0.00000 -2.40836 D71 -0.28212 0.00000 0.00000 0.00000 0.00000 -0.28212 D72 2.62557 -0.00000 0.00000 -0.00000 -0.00000 2.62557 D73 2.72194 -0.00000 0.00000 -0.00000 -0.00000 2.72193 D74 -0.25477 -0.00000 0.00000 -0.00000 -0.00000 -0.25477 D75 -0.14305 0.00000 0.00000 0.00000 0.00000 -0.14305 D76 2.98584 0.00000 0.00000 0.00000 0.00000 2.98584 D77 1.17345 0.00000 0.00000 0.00000 0.00000 1.17345 D78 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0.00000 0.00000 0.00000 3.13684 D97 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12769 0.00000 0.00000 0.00000 0.00000 3.12769 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D103 3.13534 -0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00336 -0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 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 0.000005 0.000004 NO Predicted change in Energy=-1.093625D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582880 5.331209 7.264141 2 9 0 -1.125998 7.964931 3.820214 3 9 0 3.877100 9.621370 3.832060 4 8 0 3.100059 5.639934 4.899422 5 1 0 3.275076 5.388970 3.970582 6 7 0 5.296557 7.400552 0.961294 7 7 0 4.416024 5.999737 2.488759 8 7 0 4.967717 7.072053 3.097033 9 7 0 2.037247 7.549118 8.475043 10 7 0 -0.334687 9.377308 15.478924 11 6 0 4.635392 6.244789 1.209163 12 6 0 5.483605 7.895707 2.170858 13 6 0 4.926131 7.189513 4.545751 14 6 0 3.519081 6.945285 5.055739 15 6 0 2.407028 8.020746 4.910692 16 6 0 1.047494 7.532793 4.565267 17 6 0 0.103316 8.392320 4.139254 18 6 0 0.339761 9.824194 4.264394 19 6 0 1.628867 10.191348 4.201983 20 6 0 2.656129 9.361248 4.347047 21 6 0 3.043497 7.598260 6.287085 22 6 0 2.260646 6.935972 7.350809 23 6 0 0.956784 5.544713 8.846189 24 6 0 1.298771 6.773333 9.341065 25 6 0 0.947365 7.316159 10.666790 26 6 0 0.338623 6.517203 11.643166 27 6 0 0.005188 7.042984 12.881092 28 6 0 0.283825 8.385915 13.160690 29 6 0 0.896995 9.192526 12.196458 30 6 0 1.225052 8.656929 10.959989 31 6 0 -0.058793 8.935565 14.445035 32 1 0 4.306294 5.565839 0.436143 33 1 0 5.967369 8.828055 2.423262 34 1 0 0.817136 6.480083 4.671911 35 1 0 -0.478087 10.459475 4.598595 36 1 0 3.666279 8.391694 6.688358 37 1 0 0.375605 4.764118 9.314523 38 1 0 0.129820 5.471869 11.442306 39 1 0 -0.464964 6.421837 13.635078 40 1 0 1.111080 10.231529 12.420737 41 1 0 1.700011 9.271282 10.204373 42 1 0 5.297152 8.175393 4.815672 43 1 0 5.570573 6.422140 4.984053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112254 0.000000 3 F 5.953832 5.270192 0.000000 4 O 2.826489 4.942657 4.194626 0.000000 5 H 3.703295 5.101729 4.277245 0.977936 0.000000 6 N 7.602595 7.052741 3.897202 4.840789 4.145921 7 N 5.592666 6.028994 3.900144 2.769932 1.967384 8 N 5.643797 6.201096 2.868576 2.964409 2.541828 9 N 2.567461 5.643266 5.407087 4.190420 5.146711 10 N 9.355782 11.770578 12.387420 11.734194 12.703510 11 C 6.842165 6.555158 4.342337 4.042414 3.195046 12 C 6.908968 6.812637 2.884156 4.267888 3.794778 13 C 4.692576 6.144586 2.742945 2.420913 2.509733 14 C 3.351292 4.913548 2.964287 1.379840 1.912909 15 C 3.667636 3.697909 2.426223 2.479654 2.926356 16 C 3.523852 2.337929 3.592550 2.812046 3.148293 17 C 4.617838 1.340022 3.980751 4.139318 4.371340 18 C 5.543531 2.408859 3.569429 5.052776 5.326688 19 C 5.744552 3.562578 2.348675 4.833860 5.081967 20 C 5.089452 4.065924 1.350424 3.788189 4.037798 21 C 2.868373 4.858456 3.288619 2.400802 3.209482 22 C 1.744174 4.999321 4.712312 2.897176 3.853339 23 C 1.714776 5.954482 7.091464 4.492178 5.400951 24 C 2.544417 6.146479 6.716266 4.925183 5.887643 25 C 3.990229 7.182989 7.785299 6.380153 7.346530 26 C 4.704320 8.089475 9.119762 7.339837 8.292419 27 C 6.080249 9.177639 10.174712 8.674896 9.634579 28 C 6.766688 9.455649 10.072801 9.149870 10.118663 29 C 6.301425 8.704076 8.889774 8.409585 9.369490 30 C 4.984752 7.548687 7.666217 7.024840 7.983355 31 C 8.200714 10.722307 11.340054 10.581033 11.550203 32 H 7.354834 6.835011 5.306956 4.623998 3.686048 33 H 7.408494 7.280955 2.642590 4.951459 4.633567 34 H 2.936994 2.589582 4.465021 2.443225 2.779182 35 H 6.136110 2.692288 4.500850 6.010126 6.339610 36 H 3.746819 5.601276 3.116888 3.330628 4.068870 37 H 2.446052 6.533563 8.118544 5.261446 6.111880 38 H 4.425859 8.117186 9.443320 7.187481 8.107167 39 H 6.780264 9.957392 11.188820 9.467441 10.414279 40 H 7.129251 9.171203 9.043701 9.033767 9.976892 41 H 4.917608 7.102842 6.743045 6.579463 7.510881 42 H 5.280171 6.503237 2.252751 3.356008 3.545014 43 H 4.721296 6.969849 3.798685 2.592769 2.713646 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191557 6.625313 6.143146 0.000000 10 N 15.696498 14.238035 13.665318 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431800 12 C 1.320307 2.198976 1.342515 7.193070 14.599736 13 C 3.609721 2.430431 1.454067 4.890225 12.328703 14 C 4.486777 2.878881 2.439497 3.775194 11.375810 15 C 4.932723 3.739827 3.278186 3.614384 11.002036 16 C 5.573208 4.243718 4.211430 4.033141 11.154397 17 C 6.168694 5.200773 5.147012 4.821841 11.390794 18 C 6.430733 5.864748 5.509537 5.078090 11.243677 19 C 5.634053 5.317235 4.700941 5.040556 11.475522 20 C 4.720117 4.224953 3.485168 4.550515 11.526662 21 C 5.786140 4.343546 3.762439 2.408758 9.953243 22 C 7.089322 5.400160 5.043943 1.299907 8.874803 23 C 9.189632 7.251917 7.174479 2.307117 7.768517 24 C 9.305711 7.567683 7.248333 1.377382 6.864560 25 C 10.635753 8.980243 8.574616 2.458834 5.389678 26 C 11.809480 10.034747 9.735130 3.739943 4.831830 27 C 13.046379 11.337744 10.970658 4.878391 3.509033 28 C 13.225872 11.690125 11.177758 5.072475 2.596079 29 C 12.198205 10.808186 10.191502 4.224913 3.510808 30 C 10.868741 9.434231 8.851297 2.839342 4.834512 31 C 14.589287 13.099451 12.550523 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585213 16.197261 33 H 2.150605 3.226506 2.129980 7.328410 14.507512 34 H 5.889070 4.236611 4.478615 4.134649 11.247762 35 H 7.478868 6.949316 6.586813 5.461130 10.934954 36 H 6.036508 4.890829 4.041387 2.560454 9.708410 37 H 10.047039 8.027627 8.066675 3.349925 7.732133 38 H 11.843419 9.940633 9.778006 4.093639 5.635824 39 H 13.956282 12.175494 11.873803 5.844466 3.485907 40 H 12.524036 11.290479 10.572956 4.860207 3.488904 41 H 10.093031 8.809679 8.125810 2.463769 5.654390 42 H 3.931489 3.305207 2.068721 4.940668 12.118877 43 H 4.149092 2.781709 2.084866 5.093278 12.399493 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617346 1.516418 0.000000 15 C 4.671289 4.121608 2.677687 1.553806 0.000000 16 C 5.078918 5.054106 3.893848 2.587368 1.485177 17 C 5.808359 5.750540 4.987137 3.821165 2.457697 18 C 6.371736 5.878868 5.296744 4.361469 2.818461 19 C 5.794091 4.924880 4.472264 3.852107 2.412326 20 C 4.845216 3.857231 3.147829 2.661542 1.475362 21 C 5.491020 4.794364 2.596849 1.472674 1.574181 22 C 6.620950 6.175796 3.877814 2.617460 2.674385 23 C 8.505670 8.401150 6.079050 4.784818 4.870532 24 C 8.805693 8.377615 6.027104 4.829427 4.734182 25 C 10.207649 9.648534 7.301625 6.183459 5.979943 26 C 11.287376 10.867186 8.477649 7.327535 7.201746 27 C 12.582123 12.060236 9.680653 8.578644 8.381654 28 C 12.898045 12.167761 9.858983 8.844915 8.526653 29 C 11.974365 11.100963 8.875770 7.931916 7.532307 30 C 10.607895 9.796099 7.549420 6.561438 6.196433 31 C 14.299089 13.507586 11.220249 10.243109 9.890443 32 H 1.080202 3.134259 4.461994 4.885001 5.445674 33 H 3.149835 1.080281 2.876448 4.058185 4.417588 34 H 5.159948 5.480437 4.171696 2.768437 2.226750 35 H 7.443083 6.928823 6.316725 5.341897 3.790606 36 H 5.964056 4.894536 2.761020 2.186141 2.209845 37 H 9.275507 9.323651 7.023604 5.725048 5.841749 38 H 11.207800 10.977146 8.574226 7.378772 7.371867 39 H 13.433107 12.999466 10.595711 9.473736 9.323077 40 H 12.410248 11.385739 9.264117 8.416713 7.935226 41 H 9.934280 8.985830 6.838246 5.935294 5.485141 42 H 4.143919 2.666088 1.087416 2.175393 2.895818 43 H 3.893047 3.176953 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745521 2.359607 1.341824 0.000000 20 C 2.445112 2.738404 2.363622 1.328675 0.000000 21 C 2.636849 3.726712 4.044287 3.615652 2.649893 22 C 3.096317 4.133898 4.643014 4.572934 3.880845 23 C 4.720909 5.567092 6.299803 6.603905 6.139706 24 C 4.842331 5.577551 6.000004 6.180773 5.786186 25 C 6.106189 6.669278 6.902905 7.108086 6.858675 26 C 7.185442 7.738225 8.085943 8.398528 8.166565 27 C 8.395192 8.845907 9.060604 9.374191 9.232105 28 C 8.671349 9.023244 9.011984 9.237270 9.179292 29 C 7.811045 8.135649 7.976663 8.089802 8.045885 30 C 6.495204 6.917423 6.853994 6.941768 6.802577 31 C 10.039993 10.321362 10.227119 10.456830 10.465246 32 H 5.615902 6.274316 6.965807 6.538004 5.694150 33 H 5.520060 6.125488 6.004334 4.883136 3.866465 34 H 1.082884 2.109482 3.402504 3.827954 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478975 4.380941 4.358140 3.684001 2.728036 37 H 5.538269 6.326247 7.149088 7.560658 7.142144 38 H 7.237623 7.865386 8.396977 8.771709 8.476568 39 H 9.261924 9.714753 10.001667 10.371915 10.229804 40 H 8.306360 8.542906 8.202852 8.235146 8.266138 41 H 5.936972 6.333063 6.118770 6.072913 5.935531 42 H 4.305257 5.242188 5.253397 4.230485 2.932723 43 H 4.676236 5.872495 6.281184 5.509593 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096936 4.721638 3.025053 2.507420 1.400788 27 C 7.281523 5.973489 4.408038 3.778605 2.421870 28 C 7.448667 6.305939 5.209628 4.268497 2.793600 29 C 6.486127 5.516510 4.953223 3.763932 2.421399 30 C 5.124798 4.130415 3.771738 2.484810 1.400264 31 C 8.829764 7.726979 6.623923 5.706902 4.232016 32 H 6.321306 7.339928 9.052543 9.476332 10.909269 33 H 4.999055 6.449844 8.782954 8.594980 9.769443 34 H 2.969140 3.077020 4.280072 4.703081 6.054301 35 H 4.841396 5.243131 6.652503 6.263856 6.981071 36 H 1.085548 2.129266 4.483625 3.906538 4.937326 37 H 4.931064 3.482312 1.080016 2.211308 2.944223 38 H 6.291848 4.839871 2.725619 2.734130 2.161298 39 H 8.227167 6.869157 5.071901 4.655412 3.406643 40 H 6.949102 6.155190 5.896392 4.634514 3.406246 41 H 4.466442 3.729720 4.035390 2.673208 2.145416 42 H 2.752653 4.145294 6.481076 6.199356 7.341288 43 H 3.076892 4.101363 6.080544 6.111889 7.380164 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926646 13.249838 13.639911 12.770324 11.392990 33 H 11.046694 12.169646 12.156912 11.016210 9.767013 34 H 6.987758 8.268420 8.716421 7.998908 6.666707 35 H 8.113847 8.972498 8.842490 7.824547 6.827678 36 H 6.255968 7.319327 7.302883 6.216866 4.927146 37 H 2.915005 4.248629 5.283827 5.309255 4.310811 38 H 1.084743 2.134020 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599494 9.712787 9.737407 8.652857 7.386915 43 H 8.469128 9.681022 9.932951 9.029737 7.719433 31 32 33 34 35 31 C 0.000000 32 H 15.055168 0.000000 33 H 13.448018 4.165316 0.000000 34 H 10.114870 5.563433 6.090508 0.000000 35 H 9.972487 8.010242 6.995535 4.185516 0.000000 36 H 8.621948 6.890955 4.865847 3.979690 5.081201 37 H 6.626599 9.742623 9.760783 4.969239 7.443512 38 H 4.587935 11.772314 11.255403 6.879473 8.490120 39 H 2.672046 14.060922 13.147989 9.054587 9.897511 40 H 2.673183 13.251737 11.202802 8.614178 7.985194 41 H 4.603185 10.767606 8.885521 6.259266 6.130307 42 H 11.044847 5.193442 2.568809 4.792211 6.214301 43 H 11.292353 4.797409 3.536032 4.764027 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605447 2.255832 0.000000 39 H 8.318920 4.703380 2.462612 0.000000 40 H 6.540199 6.331040 4.957273 4.297940 0.000000 41 H 4.123378 4.781256 4.293427 4.957438 2.486198 42 H 2.492687 7.489866 8.827380 10.679835 8.921205 43 H 3.226474 6.963455 8.497872 10.548362 9.471155 41 42 43 41 H 0.000000 42 H 6.571035 0.000000 43 H 7.095816 1.782416 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): 0.3255870 0.0636694 0.0617263 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 2864.6318214183 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3422 2682. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1751 1296. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001611 -0.000000501 0.000000011 2 9 -0.000000513 -0.000002193 0.000000422 3 9 -0.000001674 0.000001342 -0.000000135 4 8 0.000001137 0.000000731 -0.000000189 5 1 0.000001213 0.000000905 -0.000000229 6 7 -0.000000597 0.000002485 -0.000000481 7 7 0.000000689 0.000001861 -0.000000323 8 7 -0.000000133 0.000002047 -0.000000368 9 7 0.000000217 -0.000000103 0.000000172 10 7 -0.000000261 -0.000002103 0.000000369 11 6 0.000000260 0.000001906 -0.000000311 12 6 -0.000000754 0.000002543 -0.000000256 13 6 0.000000035 0.000002079 -0.000000403 14 6 0.000000242 0.000000887 -0.000000168 15 6 -0.000000427 0.000000290 0.000000133 16 6 -0.000000291 -0.000000769 0.000000115 17 6 -0.000001044 -0.000001236 0.000000177 18 6 -0.000001739 -0.000001060 0.000000314 19 6 -0.000002300 -0.000000568 0.000000250 20 6 -0.000001739 0.000000706 -0.000000101 21 6 0.000000004 0.000000700 -0.000000208 22 6 0.000000422 0.000000019 -0.000000048 23 6 0.000001662 -0.000000910 0.000000084 24 6 0.000000881 -0.000000748 -0.000000040 25 6 0.000000624 -0.000001043 0.000000125 26 6 0.000001340 -0.000001507 0.000000205 27 6 0.000001120 -0.000001828 0.000000227 28 6 0.000000170 -0.000001563 0.000000260 29 6 -0.000000537 -0.000001071 0.000000162 30 6 -0.000000312 -0.000000769 0.000000145 31 6 -0.000000079 -0.000001861 0.000000333 32 1 0.000000669 0.000001766 -0.000000337 33 1 -0.000001390 0.000002886 -0.000000404 34 1 0.000000518 -0.000000936 0.000000129 35 1 -0.000002290 -0.000001832 0.000000391 36 1 -0.000000575 0.000001080 -0.000000113 37 1 0.000002305 -0.000001326 0.000000075 38 1 0.000002080 -0.000001604 0.000000170 39 1 0.000001655 -0.000002127 0.000000283 40 1 -0.000001264 -0.000000950 0.000000215 41 1 -0.000000845 -0.000000453 0.000000109 42 1 -0.000000674 0.000002318 -0.000000331 43 1 0.000000586 0.000002511 -0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002886 RMS 0.000001105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000059 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 18 107 DE= 2.00D-11 DEPred=-1.09D-12 R=-1.83D+01 Trust test=-1.83D+01 RLast= 2.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00112 0.00246 0.00426 0.01072 0.01138 Eigenvalues --- 0.01349 0.01540 0.01594 0.01765 0.01796 Eigenvalues --- 0.01812 0.01898 0.01913 0.02049 0.02087 Eigenvalues --- 0.02101 0.02146 0.02152 0.02183 0.02191 Eigenvalues --- 0.02205 0.02218 0.02251 0.02367 0.02413 Eigenvalues --- 0.02510 0.02523 0.02563 0.02590 0.02648 Eigenvalues --- 0.03184 0.03436 0.04661 0.05337 0.05720 Eigenvalues --- 0.05886 0.06243 0.06557 0.07115 0.07676 Eigenvalues --- 0.08191 0.09132 0.09213 0.11293 0.12800 Eigenvalues --- 0.13123 0.14348 0.15802 0.15893 0.15966 Eigenvalues --- 0.15997 0.16007 0.16008 0.16059 0.16149 Eigenvalues --- 0.16707 0.17579 0.17928 0.20545 0.21175 Eigenvalues --- 0.21997 0.22296 0.22825 0.22920 0.23543 Eigenvalues --- 0.23836 0.24049 0.24371 0.24622 0.24997 Eigenvalues --- 0.25037 0.25395 0.25971 0.26337 0.28107 Eigenvalues --- 0.29400 0.29892 0.30893 0.31581 0.32987 Eigenvalues --- 0.33201 0.33490 0.34392 0.34500 0.34912 Eigenvalues --- 0.35034 0.35149 0.35266 0.35305 0.35404 Eigenvalues --- 0.35432 0.35505 0.35590 0.35719 0.35905 Eigenvalues --- 0.35966 0.36371 0.37224 0.40230 0.42190 Eigenvalues --- 0.42499 0.43492 0.45798 0.46106 0.46424 Eigenvalues --- 0.46863 0.47791 0.48452 0.49001 0.49561 Eigenvalues --- 0.50374 0.51141 0.52218 0.52294 0.53792 Eigenvalues --- 0.54817 0.55902 0.56943 0.58914 0.61568 Eigenvalues --- 0.65030 0.67474 1.30030 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-7.62341515D-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: 0.07131 0.92869 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 0.00000 2.55193 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60752 0.00000 -0.00000 0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 -0.00000 0.00000 2.55942 R8 2.49502 0.00000 -0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 -0.00000 0.00000 2.53699 R12 2.74779 -0.00000 -0.00000 0.00000 -0.00000 2.74779 R13 2.45647 0.00000 -0.00000 0.00000 0.00000 2.45647 R14 2.60288 -0.00000 0.00000 -0.00000 -0.00000 2.60287 R15 2.18766 0.00000 -0.00000 0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 -0.00000 0.00000 2.04129 R17 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R18 2.86562 0.00000 -0.00000 0.00000 0.00000 2.86562 R19 2.05492 0.00000 -0.00000 0.00000 -0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 0.00000 2.06688 R21 2.93627 0.00000 0.00000 -0.00000 0.00000 2.93627 R22 2.78295 0.00000 -0.00000 0.00000 -0.00000 2.78295 R23 2.80658 0.00000 -0.00000 0.00000 -0.00000 2.80658 R24 2.78803 0.00000 -0.00000 0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 -0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 0.00000 -0.00000 0.00000 0.00000 2.04635 R28 2.75267 -0.00000 -0.00000 0.00000 -0.00000 2.75267 R29 2.53568 -0.00000 0.00000 -0.00000 0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00000 0.00000 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3.08463 D55 -2.44612 -0.00000 -0.00000 0.00000 -0.00000 -2.44612 D56 0.53763 0.00000 -0.00000 0.00000 -0.00000 0.53763 D57 1.27399 -0.00000 -0.00000 0.00000 -0.00000 1.27399 D58 -2.02545 -0.00000 -0.00000 0.00000 -0.00000 -2.02545 D59 -0.19238 0.00000 -0.00000 0.00000 -0.00000 -0.19238 D60 -2.54930 0.00000 -0.00000 0.00000 -0.00000 -2.54930 D61 2.32753 0.00000 -0.00000 0.00000 -0.00000 2.32753 D62 -0.02939 0.00000 -0.00000 -0.00000 -0.00000 -0.02939 D63 3.13785 -0.00000 -0.00000 0.00000 -0.00000 3.13785 D64 -0.20508 -0.00000 -0.00000 0.00000 -0.00000 -0.20508 D65 -0.01840 -0.00000 0.00000 -0.00000 0.00000 -0.01840 D66 2.92186 -0.00000 -0.00000 0.00000 -0.00000 2.92186 D67 -2.82269 0.00000 -0.00000 0.00000 -0.00000 -2.82269 D68 0.53623 -0.00000 -0.00000 0.00000 -0.00000 0.53623 D69 0.51590 0.00000 0.00000 -0.00000 0.00000 0.51590 D70 -2.40836 0.00000 -0.00000 0.00000 -0.00000 -2.40836 D71 -0.28212 0.00000 -0.00000 0.00000 -0.00000 -0.28212 D72 2.62557 0.00000 0.00000 -0.00000 0.00000 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0.00748 -0.00000 0.00000 -0.00000 0.00000 0.00748 D92 -3.12393 0.00000 0.00000 0.00000 0.00000 -3.12393 D93 3.13492 -0.00000 -0.00000 0.00000 -0.00000 3.13492 D94 -0.00544 0.00000 -0.00000 0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 -0.00000 -0.00000 -0.00000 -0.00599 D96 3.13684 0.00000 -0.00000 -0.00000 -0.00000 3.13684 D97 -0.00384 0.00000 -0.00000 0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12769 -0.00000 -0.00000 -0.00000 -0.00000 3.12769 D100 -0.00897 -0.00000 -0.00000 0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14006 D103 3.13534 -0.00000 -0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 -0.00000 -0.00000 -0.00000 -0.00336 D105 0.00283 -0.00000 0.00000 -0.00000 0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 -0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-7.120001D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582876 5.331210 7.264140 2 9 0 -1.125997 7.964935 3.820211 3 9 0 3.877103 9.621370 3.832062 4 8 0 3.100057 5.639934 4.899422 5 1 0 3.275074 5.388970 3.970582 6 7 0 5.296557 7.400551 0.961295 7 7 0 4.416024 5.999735 2.488759 8 7 0 4.967717 7.072051 3.097034 9 7 0 2.037246 7.549118 8.475043 10 7 0 -0.334686 9.377306 15.478926 11 6 0 4.635392 6.244788 1.209163 12 6 0 5.483605 7.895706 2.170859 13 6 0 4.926131 7.189512 4.545752 14 6 0 3.519080 6.945285 5.055739 15 6 0 2.407028 8.020746 4.910692 16 6 0 1.047494 7.532795 4.565266 17 6 0 0.103317 8.392322 4.139252 18 6 0 0.339763 9.824196 4.264392 19 6 0 1.628869 10.191350 4.201983 20 6 0 2.656130 9.361249 4.347047 21 6 0 3.043497 7.598259 6.287085 22 6 0 2.260644 6.935972 7.350809 23 6 0 0.956781 5.544714 8.846188 24 6 0 1.298770 6.773334 9.341065 25 6 0 0.947365 7.316159 10.666790 26 6 0 0.338630 6.517201 11.643169 27 6 0 0.005195 7.042982 12.881095 28 6 0 0.283825 8.385914 13.160690 29 6 0 0.896988 9.192527 12.196455 30 6 0 1.225045 8.656931 10.959986 31 6 0 -0.058792 8.935564 14.445036 32 1 0 4.306295 5.565838 0.436144 33 1 0 5.967368 8.828054 2.423263 34 1 0 0.817136 6.480085 4.671909 35 1 0 -0.478085 10.459478 4.598592 36 1 0 3.666279 8.391693 6.688359 37 1 0 0.375601 4.764120 9.314522 38 1 0 0.129834 5.471865 11.442311 39 1 0 -0.464950 6.421833 13.635084 40 1 0 1.111068 10.231532 12.420733 41 1 0 1.699999 9.271286 10.204369 42 1 0 5.297153 8.175391 4.815673 43 1 0 5.570572 6.422137 4.984054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112254 0.000000 3 F 5.953831 5.270192 0.000000 4 O 2.826489 4.942657 4.194626 0.000000 5 H 3.703295 5.101729 4.277246 0.977936 0.000000 6 N 7.602595 7.052739 3.897203 4.840788 4.145921 7 N 5.592666 6.028994 3.900145 2.769932 1.967384 8 N 5.643798 6.201095 2.868577 2.964409 2.541828 9 N 2.567461 5.643268 5.407086 4.190420 5.146711 10 N 9.355781 11.770581 12.387419 11.734194 12.703510 11 C 6.842165 6.555157 4.342339 4.042414 3.195046 12 C 6.908968 6.812634 2.884156 4.267888 3.794777 13 C 4.692576 6.144586 2.742945 2.420913 2.509733 14 C 3.351292 4.913548 2.964286 1.379840 1.912909 15 C 3.667636 3.697909 2.426223 2.479654 2.926356 16 C 3.523852 2.337929 3.592551 2.812046 3.148293 17 C 4.617838 1.340022 3.980752 4.139318 4.371341 18 C 5.543531 2.408858 3.569429 5.052775 5.326688 19 C 5.744552 3.562578 2.348675 4.833860 5.081967 20 C 5.089452 4.065924 1.350424 3.788189 4.037799 21 C 2.868373 4.858456 3.288619 2.400801 3.209482 22 C 1.744174 4.999322 4.712311 2.897176 3.853339 23 C 1.714776 5.954484 7.091464 4.492178 5.400952 24 C 2.544417 6.146482 6.716266 4.925183 5.887643 25 C 3.990229 7.182993 7.785298 6.380153 7.346530 26 C 4.704320 8.089483 9.119761 7.339837 8.292419 27 C 6.080249 9.177647 10.174711 8.674896 9.634579 28 C 6.766688 9.455653 10.072800 9.149870 10.118663 29 C 6.301425 8.704075 8.889773 8.409586 9.369490 30 C 4.984752 7.548685 7.666215 7.024841 7.983356 31 C 8.200714 10.722311 11.340053 10.581032 11.550203 32 H 7.354835 6.835011 5.306958 4.623998 3.686048 33 H 7.408493 7.280952 2.642588 4.951459 4.633566 34 H 2.936994 2.589582 4.465021 2.443225 2.779182 35 H 6.136110 2.692288 4.500850 6.010125 6.339610 36 H 3.746819 5.601276 3.116886 3.330628 4.068870 37 H 2.446052 6.533564 8.118544 5.261447 6.111881 38 H 4.425859 8.117198 9.443320 7.187480 8.107166 39 H 6.780264 9.957403 11.188820 9.467440 10.414278 40 H 7.129250 9.171199 9.043700 9.033768 9.976892 41 H 4.917607 7.102835 6.743043 6.579464 7.510881 42 H 5.280171 6.503237 2.252751 3.356008 3.545014 43 H 4.721296 6.969848 3.798685 2.592769 2.713645 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191556 6.625313 6.143146 0.000000 10 N 15.696498 14.238036 13.665318 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431800 12 C 1.320307 2.198976 1.342515 7.193070 14.599735 13 C 3.609721 2.430431 1.454067 4.890225 12.328703 14 C 4.486776 2.878881 2.439497 3.775194 11.375810 15 C 4.932722 3.739827 3.278186 3.614385 11.002037 16 C 5.573206 4.243719 4.211430 4.033143 11.154399 17 C 6.168692 5.200773 5.147011 4.821843 11.390797 18 C 6.430732 5.864749 5.509536 5.078092 11.243680 19 C 5.634052 5.317236 4.700941 5.040557 11.475524 20 C 4.720117 4.224954 3.485168 4.550516 11.526663 21 C 5.786140 4.343546 3.762439 2.408758 9.953243 22 C 7.089322 5.400160 5.043943 1.299907 8.874803 23 C 9.189631 7.251918 7.174479 2.307117 7.768517 24 C 9.305711 7.567683 7.248333 1.377382 6.864560 25 C 10.635753 8.980243 8.574616 2.458834 5.389678 26 C 11.809479 10.034747 9.735129 3.739942 4.831830 27 C 13.046379 11.337743 10.970657 4.878391 3.509033 28 C 13.225871 11.690126 11.177758 5.072475 2.596079 29 C 12.198205 10.808187 10.191503 4.224913 3.510808 30 C 10.868741 9.434232 8.851297 2.839342 4.834512 31 C 14.589287 13.099451 12.550523 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585213 16.197261 33 H 2.150605 3.226506 2.129980 7.328409 14.507511 34 H 5.889069 4.236612 4.478614 4.134651 11.247764 35 H 7.478867 6.949317 6.586812 5.461132 10.934959 36 H 6.036508 4.890830 4.041387 2.560454 9.708410 37 H 10.047038 8.027628 8.066675 3.349925 7.732132 38 H 11.843418 9.940632 9.778004 4.093638 5.635824 39 H 13.956281 12.175493 11.873801 5.844465 3.485907 40 H 12.524036 11.290480 10.572957 4.860208 3.488904 41 H 10.093032 8.809680 8.125812 2.463771 5.654390 42 H 3.931489 3.305207 2.068721 4.940668 12.118876 43 H 4.149093 2.781708 2.084866 5.093278 12.399493 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617345 1.516418 0.000000 15 C 4.671290 4.121606 2.677687 1.553806 0.000000 16 C 5.078917 5.054104 3.893848 2.587368 1.485177 17 C 5.808358 5.750538 4.987136 3.821165 2.457697 18 C 6.371736 5.878865 5.296744 4.361469 2.818460 19 C 5.794092 4.924878 4.472264 3.852108 2.412327 20 C 4.845216 3.857230 3.147829 2.661542 1.475362 21 C 5.491021 4.794363 2.596849 1.472674 1.574181 22 C 6.620950 6.175795 3.877814 2.617460 2.674385 23 C 8.505670 8.401150 6.079050 4.784818 4.870532 24 C 8.805693 8.377614 6.027104 4.829427 4.734182 25 C 10.207649 9.648533 7.301625 6.183459 5.979944 26 C 11.287376 10.867185 8.477647 7.327534 7.201748 27 C 12.582123 12.060235 9.680652 8.578644 8.381656 28 C 12.898045 12.167761 9.858983 8.844915 8.526653 29 C 11.974365 11.100963 8.875772 7.931916 7.532307 30 C 10.607896 9.796099 7.549421 6.561438 6.196433 31 C 14.299089 13.507586 11.220248 10.243109 9.890444 32 H 1.080202 3.134259 4.461994 4.885001 5.445674 33 H 3.149835 1.080281 2.876448 4.058184 4.417586 34 H 5.159947 5.480435 4.171696 2.768437 2.226750 35 H 7.443083 6.928820 6.316725 5.341897 3.790606 36 H 5.964056 4.894536 2.761020 2.186141 2.209845 37 H 9.275508 9.323650 7.023604 5.725048 5.841749 38 H 11.207799 10.977143 8.574223 7.378771 7.371869 39 H 13.433106 12.999464 10.595708 9.473735 9.323079 40 H 12.410249 11.385740 9.264120 8.416714 7.935225 41 H 9.934281 8.985832 6.838249 5.935295 5.485140 42 H 4.143919 2.666089 1.087416 2.175393 2.895818 43 H 3.893047 3.176953 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745521 2.359607 1.341824 0.000000 20 C 2.445112 2.738404 2.363622 1.328675 0.000000 21 C 2.636850 3.726712 4.044287 3.615652 2.649893 22 C 3.096317 4.133898 4.643015 4.572934 3.880845 23 C 4.720910 5.567093 6.299804 6.603906 6.139707 24 C 4.842332 5.577553 6.000005 6.180774 5.786186 25 C 6.106190 6.669281 6.902907 7.108087 6.858675 26 C 7.185446 7.738232 8.085949 8.398532 8.166567 27 C 8.395196 8.845913 9.060610 9.374195 9.232107 28 C 8.671351 9.023247 9.011987 9.237271 9.179293 29 C 7.811045 8.135649 7.976662 8.089802 8.045885 30 C 6.495203 6.917421 6.853993 6.941767 6.802576 31 C 10.039994 10.321365 10.227122 10.456832 10.465247 32 H 5.615902 6.274316 6.965808 6.538005 5.694151 33 H 5.520057 6.125485 6.004331 4.883133 3.866463 34 H 1.082884 2.109482 3.402504 3.827954 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330568 36 H 3.478975 4.380941 4.358140 3.684001 2.728036 37 H 5.538270 6.326248 7.149088 7.560659 7.142144 38 H 7.237629 7.865395 8.396985 8.771715 8.476570 39 H 9.261929 9.714761 10.001675 10.371920 10.229806 40 H 8.306358 8.542903 8.202849 8.235143 8.266136 41 H 5.936969 6.333057 6.118764 6.072908 5.935528 42 H 4.305257 5.242188 5.253397 4.230486 2.932724 43 H 4.676236 5.872495 6.281184 5.509593 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096936 4.721638 3.025053 2.507420 1.400788 27 C 7.281523 5.973488 4.408038 3.778605 2.421870 28 C 7.448667 6.305939 5.209628 4.268497 2.793600 29 C 6.486127 5.516511 4.953222 3.763932 2.421399 30 C 5.124798 4.130415 3.771738 2.484810 1.400264 31 C 8.829764 7.726979 6.623922 5.706902 4.232016 32 H 6.321306 7.339928 9.052543 9.476333 10.909270 33 H 4.999054 6.449843 8.782953 8.594979 9.769442 34 H 2.969140 3.077021 4.280073 4.703083 6.054303 35 H 4.841396 5.243131 6.652505 6.263859 6.981074 36 H 1.085548 2.129266 4.483625 3.906538 4.937326 37 H 4.931064 3.482312 1.080016 2.211308 2.944223 38 H 6.291846 4.839871 2.725619 2.734129 2.161298 39 H 8.227166 6.869157 5.071901 4.655412 3.406643 40 H 6.949103 6.155190 5.896392 4.634514 3.406246 41 H 4.466443 3.729721 4.035389 2.673208 2.145416 42 H 2.752654 4.145294 6.481076 6.199355 7.341288 43 H 3.076892 4.101363 6.080544 6.111888 7.380164 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926646 13.249839 13.639911 12.770324 11.392990 33 H 11.046692 12.169644 12.156911 11.016210 9.767014 34 H 6.987762 8.268424 8.716422 7.998908 6.666706 35 H 8.113855 8.972506 8.842494 7.824546 6.827676 36 H 6.255966 7.319326 7.302883 6.216867 4.927147 37 H 2.915005 4.248629 5.283827 5.309254 4.310810 38 H 1.084743 2.134020 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599491 9.712785 9.737407 8.652859 7.386917 43 H 8.469125 9.681019 9.932950 9.029739 7.719435 31 32 33 34 35 31 C 0.000000 32 H 15.055168 0.000000 33 H 13.448018 4.165316 0.000000 34 H 10.114872 5.563433 6.090506 0.000000 35 H 9.972491 8.010242 6.995531 4.185516 0.000000 36 H 8.621948 6.890956 4.865846 3.979690 5.081201 37 H 6.626599 9.742623 9.760782 4.969240 7.443512 38 H 4.587935 11.772314 11.255400 6.879479 8.490131 39 H 2.672046 14.060922 13.147986 9.054593 9.897522 40 H 2.673183 13.251738 11.202803 8.614176 7.985190 41 H 4.603185 10.767606 8.885522 6.259262 6.130300 42 H 11.044847 5.193442 2.568809 4.792211 6.214302 43 H 11.292353 4.797409 3.536033 4.764027 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605444 2.255834 0.000000 39 H 8.318918 4.703381 2.462613 0.000000 40 H 6.540200 6.331039 4.957273 4.297940 0.000000 41 H 4.123381 4.781255 4.293427 4.957438 2.486198 42 H 2.492687 7.489866 8.827376 10.679832 8.921208 43 H 3.226474 6.963455 8.497866 10.548358 9.471159 41 42 43 41 H 0.000000 42 H 6.571039 0.000000 43 H 7.095821 1.782416 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): 0.3255870 0.0636694 0.0617263 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 2864.6317827894 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 581. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1222 351. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3187. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1911 11. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001711 -0.000000397 -0.000000013 2 9 -0.000000650 -0.000002204 0.000000403 3 9 -0.000001847 0.000001340 -0.000000129 4 8 0.000001190 0.000000744 -0.000000208 5 1 0.000001196 0.000000907 -0.000000193 6 7 -0.000000633 0.000002443 -0.000000331 7 7 0.000000610 0.000001783 -0.000000317 8 7 -0.000000083 0.000002132 -0.000000335 9 7 0.000000242 -0.000000137 -0.000000018 10 7 -0.000000275 -0.000002089 0.000000395 11 6 0.000000340 0.000002017 -0.000000436 12 6 -0.000000718 0.000002515 -0.000000425 13 6 0.000000001 0.000002074 -0.000000303 14 6 0.000000142 0.000000907 -0.000000148 15 6 -0.000000580 0.000000399 0.000000063 16 6 -0.000000170 -0.000000715 0.000000134 17 6 -0.000000841 -0.000001463 0.000000272 18 6 -0.000001988 -0.000001050 0.000000292 19 6 -0.000002094 -0.000000391 0.000000209 20 6 -0.000001514 0.000000428 -0.000000045 21 6 -0.000000048 0.000000684 -0.000000172 22 6 0.000000471 0.000000025 -0.000000072 23 6 0.000001647 -0.000000965 0.000000075 24 6 0.000000856 -0.000000688 0.000000086 25 6 0.000000638 -0.000001009 0.000000119 26 6 0.000001288 -0.000001489 0.000000216 27 6 0.000001078 -0.000001754 0.000000231 28 6 0.000000157 -0.000001533 0.000000312 29 6 -0.000000519 -0.000001129 0.000000219 30 6 -0.000000271 -0.000000781 0.000000179 31 6 -0.000000036 -0.000001925 0.000000189 32 1 0.000000665 0.000001768 -0.000000299 33 1 -0.000001401 0.000002843 -0.000000393 34 1 0.000000521 -0.000000821 0.000000113 35 1 -0.000002314 -0.000001791 0.000000416 36 1 -0.000000602 0.000001029 -0.000000133 37 1 0.000002278 -0.000001363 0.000000102 38 1 0.000002035 -0.000001613 0.000000147 39 1 0.000001620 -0.000002115 0.000000251 40 1 -0.000001226 -0.000000973 0.000000220 41 1 -0.000000805 -0.000000466 0.000000125 42 1 -0.000000677 0.000002306 -0.000000350 43 1 0.000000604 0.000002516 -0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002843 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 0.000000103 RMS 0.000000022 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 18 108 DE= -1.27D-11 DEPred=-7.12D-12 R= 1.79D+00 Trust test= 1.79D+00 RLast= 1.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00173 0.00237 0.00363 0.01052 0.01141 Eigenvalues --- 0.01339 0.01536 0.01594 0.01756 0.01796 Eigenvalues --- 0.01809 0.01895 0.01913 0.02047 0.02087 Eigenvalues --- 0.02101 0.02146 0.02152 0.02183 0.02190 Eigenvalues --- 0.02205 0.02218 0.02250 0.02368 0.02409 Eigenvalues --- 0.02512 0.02526 0.02563 0.02589 0.02648 Eigenvalues --- 0.03185 0.03443 0.04675 0.05330 0.05720 Eigenvalues --- 0.05887 0.06201 0.06544 0.07106 0.07680 Eigenvalues --- 0.08208 0.09130 0.09198 0.11155 0.12762 Eigenvalues --- 0.13036 0.14169 0.15792 0.15896 0.15967 Eigenvalues --- 0.15996 0.16006 0.16008 0.16057 0.16144 Eigenvalues --- 0.16693 0.17501 0.17927 0.20535 0.21116 Eigenvalues --- 0.21996 0.22288 0.22828 0.22927 0.23546 Eigenvalues --- 0.23845 0.24041 0.24375 0.24628 0.24993 Eigenvalues --- 0.25036 0.25366 0.25976 0.26338 0.28141 Eigenvalues --- 0.29478 0.29898 0.30857 0.31577 0.33029 Eigenvalues --- 0.33207 0.33508 0.34390 0.34483 0.34904 Eigenvalues --- 0.35035 0.35151 0.35264 0.35305 0.35404 Eigenvalues --- 0.35433 0.35509 0.35591 0.35716 0.35903 Eigenvalues --- 0.35959 0.36368 0.37234 0.40203 0.42170 Eigenvalues --- 0.42499 0.43597 0.45798 0.46073 0.46407 Eigenvalues --- 0.46859 0.47776 0.48479 0.49083 0.49436 Eigenvalues --- 0.50388 0.51187 0.52175 0.52309 0.53790 Eigenvalues --- 0.54759 0.55912 0.56957 0.58917 0.61569 Eigenvalues --- 0.65044 0.67432 1.30021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-5.80327558D-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= 1.73015757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60287 0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 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0.00000 2.58511 R35 2.04093 0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 -0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 -0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 -0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 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0.00000 -0.00599 D96 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12769 0.00000 0.00000 0.00000 0.00000 3.12770 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00336 -0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.649070D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582891 5.331204 7.264145 2 9 0 -1.126000 7.964926 3.820225 3 9 0 3.877096 9.621369 3.832055 4 8 0 3.100063 5.639932 4.899422 5 1 0 3.275076 5.388971 3.970580 6 7 0 5.296555 7.400556 0.961291 7 7 0 4.416018 5.999743 2.488755 8 7 0 4.967716 7.072055 3.097030 9 7 0 2.037249 7.549117 8.475043 10 7 0 -0.334696 9.377313 15.478919 11 6 0 4.635386 6.244795 1.209159 12 6 0 5.483607 7.895709 2.170856 13 6 0 4.926132 7.189515 4.545749 14 6 0 3.519083 6.945285 5.055738 15 6 0 2.407029 8.020744 4.910694 16 6 0 1.047494 7.532790 4.565272 17 6 0 0.103314 8.392315 4.139261 18 6 0 0.339758 9.824190 4.264401 19 6 0 1.628863 10.191345 4.201987 20 6 0 2.656127 9.361246 4.347047 21 6 0 3.043501 7.598258 6.287086 22 6 0 2.260651 6.935970 7.350810 23 6 0 0.956794 5.544709 8.846192 24 6 0 1.298775 6.773332 9.341066 25 6 0 0.947366 7.316159 10.666790 26 6 0 0.338611 6.517208 11.643161 27 6 0 0.005173 7.042990 12.881085 28 6 0 0.283821 8.385918 13.160687 29 6 0 0.897004 9.192524 12.196459 30 6 0 1.225063 8.656926 10.959991 31 6 0 -0.058800 8.935569 14.445030 32 1 0 4.306285 5.565848 0.436139 33 1 0 5.967375 8.828053 2.423261 34 1 0 0.817138 6.480079 4.671916 35 1 0 -0.478090 10.459470 4.598604 36 1 0 3.666283 8.391693 6.688358 37 1 0 0.375618 4.764112 9.314527 38 1 0 0.129799 5.471876 11.442298 39 1 0 -0.464989 6.421847 13.635068 40 1 0 1.111097 10.231525 12.420741 41 1 0 1.700032 9.271276 10.204379 42 1 0 5.297152 8.175396 4.815669 43 1 0 5.570576 6.422143 4.984050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112256 0.000000 3 F 5.953833 5.270191 0.000000 4 O 2.826488 4.942658 4.194626 0.000000 5 H 3.703295 5.101727 4.277243 0.977936 0.000000 6 N 7.602597 7.052746 3.897199 4.840790 4.145923 7 N 5.592665 6.028990 3.900137 2.769931 1.967384 8 N 5.643797 6.201097 2.868574 2.964409 2.541829 9 N 2.567461 5.643259 5.407088 4.190420 5.146711 10 N 9.355782 11.770562 12.387420 11.734195 12.703510 11 C 6.842165 6.555157 4.342331 4.042415 3.195047 12 C 6.908970 6.812644 2.884157 4.267890 3.794780 13 C 4.692575 6.144587 2.742945 2.420913 2.509734 14 C 3.351292 4.913548 2.964287 1.379840 1.912909 15 C 3.667637 3.697909 2.426223 2.479655 2.926354 16 C 3.523854 2.337929 3.592550 2.812046 3.148291 17 C 4.617840 1.340022 3.980751 4.139319 4.371339 18 C 5.543534 2.408859 3.569429 5.052776 5.326686 19 C 5.744554 3.562577 2.348675 4.833860 5.081964 20 C 5.089454 4.065924 1.350424 3.788189 4.037796 21 C 2.868373 4.858455 3.288621 2.400802 3.209482 22 C 1.744174 4.999319 4.712314 2.897176 3.853339 23 C 1.714776 5.954479 7.091466 4.492178 5.400951 24 C 2.544417 6.146472 6.716268 4.925183 5.887643 25 C 3.990229 7.182979 7.785300 6.380154 7.346530 26 C 4.704320 8.089456 9.119763 7.339840 8.292421 27 C 6.080249 9.177620 10.174712 8.674898 9.634580 28 C 6.766688 9.455636 10.072802 9.149871 10.118664 29 C 6.301425 8.704070 8.889775 8.409585 9.369489 30 C 4.984752 7.548684 7.666218 7.024840 7.983355 31 C 8.200714 10.722292 11.340055 10.581033 11.550203 32 H 7.354834 6.835008 5.306948 4.623998 3.686048 33 H 7.408496 7.280966 2.642597 4.951462 4.633569 34 H 2.936995 2.589582 4.465021 2.443225 2.779181 35 H 6.136112 2.692288 4.500850 6.010126 6.339608 36 H 3.746818 5.601276 3.116891 3.330628 4.068869 37 H 2.446052 6.533561 8.118546 5.261446 6.111880 38 H 4.425859 8.117161 9.443321 7.187484 8.107170 39 H 6.780264 9.957368 11.188821 9.467444 10.414281 40 H 7.129251 9.171202 9.043703 9.033767 9.976891 41 H 4.917608 7.102847 6.743047 6.579461 7.510879 42 H 5.280170 6.503236 2.252752 3.356008 3.545015 43 H 4.721294 6.969849 3.798685 2.592769 2.713649 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191558 6.625311 6.143146 0.000000 10 N 15.696499 14.238034 13.665319 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825895 15.431799 12 C 1.320307 2.198975 1.342515 7.193072 14.599738 13 C 3.609721 2.430432 1.454067 4.890226 12.328705 14 C 4.486778 2.878879 2.439497 3.775194 11.375811 15 C 4.932725 3.739822 3.278186 3.614382 11.002032 16 C 5.573211 4.243714 4.211431 4.033137 11.154389 17 C 6.168698 5.200768 5.147013 4.821835 11.390781 18 C 6.430737 5.864743 5.509537 5.078085 11.243665 19 C 5.634055 5.317229 4.700940 5.040552 11.475513 20 C 4.720118 4.224947 3.485166 4.550514 11.526658 21 C 5.786141 4.343544 3.762439 2.408758 9.953243 22 C 7.089324 5.400158 5.043944 1.299907 8.874803 23 C 9.189633 7.251917 7.174479 2.307117 7.768518 24 C 9.305712 7.567682 7.248334 1.377382 6.864560 25 C 10.635754 8.980242 8.574617 2.458834 5.389678 26 C 11.809482 10.034748 9.735134 3.739944 4.831830 27 C 13.046381 11.337744 10.970661 4.878391 3.509033 28 C 13.225872 11.690125 11.177759 5.072475 2.596079 29 C 12.198205 10.808184 10.191501 4.224912 3.510808 30 C 10.868741 9.434228 8.851295 2.839341 4.834512 31 C 14.589288 13.099450 12.550524 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585211 16.197258 33 H 2.150605 3.226506 2.129980 7.328413 14.507515 34 H 5.889074 4.236608 4.478616 4.134645 11.247755 35 H 7.478872 6.949311 6.586813 5.461124 10.934938 36 H 6.036509 4.890828 4.041387 2.560455 9.708411 37 H 10.047040 8.027626 8.066675 3.349926 7.732133 38 H 11.843423 9.940636 9.778011 4.093641 5.635823 39 H 13.956285 12.175496 11.873807 5.844467 3.485906 40 H 12.524034 11.290475 10.572953 4.860206 3.488904 41 H 10.093030 8.809675 8.125807 2.463768 5.654390 42 H 3.931489 3.305207 2.068721 4.940669 12.118878 43 H 4.149092 2.781712 2.084866 5.093281 12.399498 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617348 1.516418 0.000000 15 C 4.671288 4.121611 2.677687 1.553806 0.000000 16 C 5.078916 5.054111 3.893848 2.587367 1.485177 17 C 5.808357 5.750547 4.987137 3.821165 2.457697 18 C 6.371733 5.878874 5.296744 4.361470 2.818461 19 C 5.794087 4.924885 4.472263 3.852107 2.412326 20 C 4.845211 3.857234 3.147828 2.661542 1.475362 21 C 5.491020 4.794366 2.596849 1.472674 1.574181 22 C 6.620949 6.175797 3.877814 2.617460 2.674384 23 C 8.505671 8.401152 6.079050 4.784818 4.870532 24 C 8.805693 8.377617 6.027105 4.829428 4.734180 25 C 10.207648 9.648536 7.301627 6.183460 5.979941 26 C 11.287377 10.867190 8.477654 7.327537 7.201742 27 C 12.582124 12.060240 9.680658 8.578646 8.381650 28 C 12.898044 12.167763 9.858985 8.844916 8.526649 29 C 11.974363 11.100963 8.875770 7.931915 7.532305 30 C 10.607894 9.796099 7.549418 6.561437 6.196432 31 C 14.299088 13.507588 11.220251 10.243109 9.890439 32 H 1.080202 3.134259 4.461995 4.885000 5.445670 33 H 3.149835 1.080281 2.876448 4.058188 4.417594 34 H 5.159948 5.480442 4.171696 2.768436 2.226750 35 H 7.443081 6.928828 6.316725 5.341897 3.790606 36 H 5.964055 4.894537 2.761019 2.186141 2.209845 37 H 9.275508 9.323652 7.023604 5.725048 5.841749 38 H 11.207803 10.977152 8.574234 7.378775 7.371862 39 H 13.433108 12.999470 10.595717 9.473738 9.323072 40 H 12.410245 11.385738 9.264114 8.416712 7.935225 41 H 9.934278 8.985829 6.838242 5.935292 5.485142 42 H 4.143919 2.666088 1.087416 2.175393 2.895817 43 H 3.893049 3.176951 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359607 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636849 3.726711 4.044286 3.615651 2.649894 22 C 3.096315 4.133896 4.643013 4.572933 3.880846 23 C 4.720907 5.567089 6.299801 6.603904 6.139707 24 C 4.842327 5.577545 5.999998 6.180769 5.786185 25 C 6.106183 6.669270 6.902897 7.108080 6.858673 26 C 7.185432 7.738211 8.085928 8.398518 8.166561 27 C 8.395182 8.845891 9.060589 9.374180 9.232100 28 C 8.671342 9.023233 9.011973 9.237262 9.179289 29 C 7.811042 8.135645 7.976658 8.089799 8.045884 30 C 6.495202 6.917420 6.853992 6.941766 6.802576 31 C 10.039985 10.321351 10.227107 10.456822 10.465242 32 H 5.615898 6.274312 6.965802 6.537998 5.694144 33 H 5.520068 6.125499 6.004345 4.883146 3.866473 34 H 1.082884 2.109482 3.402504 3.827953 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380941 4.358140 3.684002 2.728037 37 H 5.538269 6.326246 7.149087 7.560658 7.142144 38 H 7.237611 7.865367 8.396959 8.771698 8.476563 39 H 9.261911 9.714734 10.001648 10.371902 10.229798 40 H 8.306359 8.542905 8.202851 8.235145 8.266138 41 H 5.936975 6.333067 6.118775 6.072916 5.935533 42 H 4.305256 5.242187 5.253396 4.230484 2.932722 43 H 4.676236 5.872495 6.281185 5.509592 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096938 4.721639 3.025052 2.507420 1.400788 27 C 7.281524 5.973489 4.408037 3.778605 2.421870 28 C 7.448667 6.305939 5.209628 4.268497 2.793600 29 C 6.486126 5.516510 4.953223 3.763932 2.421399 30 C 5.124797 4.130414 3.771739 2.484810 1.400264 31 C 8.829764 7.726979 6.623923 5.706902 4.232016 32 H 6.321304 7.339927 9.052542 9.476331 10.909268 33 H 4.999058 6.449847 8.782957 8.594983 9.769446 34 H 2.969139 3.077018 4.280070 4.703077 6.054295 35 H 4.841395 5.243129 6.652502 6.263850 6.981061 36 H 1.085548 2.129266 4.483625 3.906539 4.937327 37 H 4.931064 3.482312 1.080016 2.211309 2.944223 38 H 6.291850 4.839873 2.725617 2.734130 2.161298 39 H 8.227168 6.869158 5.071900 4.655412 3.406644 40 H 6.949101 6.155189 5.896393 4.634514 3.406246 41 H 4.466440 3.729719 4.035391 2.673208 2.145416 42 H 2.752653 4.145293 6.481076 6.199356 7.341290 43 H 3.076891 4.101363 6.080545 6.111891 7.380167 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926645 13.249837 13.639909 12.770321 11.392987 33 H 11.046699 12.169651 12.156916 11.016211 9.767015 34 H 6.987748 8.268410 8.716414 7.998905 6.666705 35 H 8.113829 8.972479 8.842476 7.824541 6.827675 36 H 6.255971 7.319330 7.302884 6.216865 4.927145 37 H 2.915004 4.248629 5.283828 5.309256 4.310813 38 H 1.084743 2.134020 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599498 9.712792 9.737409 8.652856 7.386913 43 H 8.469136 9.681030 9.932955 9.029736 7.719432 31 32 33 34 35 31 C 0.000000 32 H 15.055165 0.000000 33 H 13.448022 4.165316 0.000000 34 H 10.114863 5.563431 6.090515 0.000000 35 H 9.972472 8.010237 6.995546 4.185516 0.000000 36 H 8.621949 6.890954 4.865850 3.979690 5.081201 37 H 6.626600 9.742623 9.760785 4.969237 7.443511 38 H 4.587934 11.772314 11.255410 6.879460 8.490098 39 H 2.672046 14.060921 13.147995 9.054575 9.897488 40 H 2.673183 13.251733 11.202802 8.614177 7.985193 41 H 4.603185 10.767602 8.885520 6.259267 6.130313 42 H 11.044849 5.193442 2.568809 4.792211 6.214300 43 H 11.292358 4.797412 3.536028 4.764027 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605451 2.255829 0.000000 39 H 8.318923 4.703379 2.462612 0.000000 40 H 6.540196 6.331042 4.957273 4.297940 0.000000 41 H 4.123374 4.781259 4.293427 4.957438 2.486198 42 H 2.492686 7.489865 8.827387 10.679841 8.921202 43 H 3.226473 6.963454 8.497884 10.548373 9.471152 41 42 43 41 H 0.000000 42 H 6.571029 0.000000 43 H 7.095810 1.782416 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): 0.3255873 0.0636694 0.0617263 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 2864.6320020661 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000024 -0.000017 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1496. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2102 373. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1496. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2517 1391. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001619 -0.000000474 -0.000000071 2 9 -0.000000618 -0.000002206 0.000000396 3 9 -0.000001773 0.000001340 -0.000000123 4 8 0.000001144 0.000000743 -0.000000194 5 1 0.000001224 0.000000898 -0.000000211 6 7 -0.000000568 0.000002461 -0.000000316 7 7 0.000000618 0.000001693 -0.000000333 8 7 -0.000000041 0.000002206 -0.000000302 9 7 0.000000161 -0.000000216 0.000000131 10 7 -0.000000264 -0.000002093 0.000000406 11 6 0.000000303 0.000002001 -0.000000378 12 6 -0.000000815 0.000002531 -0.000000461 13 6 -0.000000009 0.000002050 -0.000000337 14 6 0.000000218 0.000001004 -0.000000222 15 6 -0.000000520 0.000000284 0.000000002 16 6 -0.000000241 -0.000000683 0.000000143 17 6 -0.000000903 -0.000001402 0.000000268 18 6 -0.000001857 -0.000001155 0.000000293 19 6 -0.000002129 -0.000000324 0.000000167 20 6 -0.000001649 0.000000479 0.000000012 21 6 -0.000000051 0.000000649 -0.000000139 22 6 0.000000486 0.000000063 -0.000000012 23 6 0.000001677 -0.000000835 0.000000097 24 6 0.000000891 -0.000000649 0.000000099 25 6 0.000000634 -0.000001016 0.000000121 26 6 0.000001416 -0.000001433 0.000000041 27 6 0.000001097 -0.000001923 0.000000219 28 6 0.000000175 -0.000001603 0.000000219 29 6 -0.000000473 -0.000001003 0.000000047 30 6 -0.000000340 -0.000000955 0.000000079 31 6 -0.000000119 -0.000001797 0.000000460 32 1 0.000000683 0.000001760 -0.000000322 33 1 -0.000001419 0.000002862 -0.000000389 34 1 0.000000518 -0.000000884 0.000000114 35 1 -0.000002320 -0.000001780 0.000000423 36 1 -0.000000580 0.000001088 -0.000000127 37 1 0.000002285 -0.000001353 0.000000091 38 1 0.000002073 -0.000001615 0.000000193 39 1 0.000001640 -0.000002140 0.000000318 40 1 -0.000001263 -0.000000916 0.000000243 41 1 -0.000000855 -0.000000445 0.000000135 42 1 -0.000000663 0.000002309 -0.000000342 43 1 0.000000608 0.000002479 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002862 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 0.000000272 RMS 0.000000055 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 18 109 DE= -9.09D-12 DEPred=-2.65D-12 R= 3.43D+00 Trust test= 3.43D+00 RLast= 5.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00111 0.00245 0.00434 0.01072 0.01134 Eigenvalues --- 0.01351 0.01543 0.01591 0.01759 0.01796 Eigenvalues --- 0.01813 0.01899 0.01914 0.02050 0.02088 Eigenvalues --- 0.02101 0.02146 0.02152 0.02183 0.02191 Eigenvalues --- 0.02205 0.02218 0.02253 0.02368 0.02415 Eigenvalues --- 0.02511 0.02522 0.02563 0.02591 0.02648 Eigenvalues --- 0.03185 0.03425 0.04666 0.05333 0.05718 Eigenvalues --- 0.05889 0.06239 0.06549 0.07106 0.07704 Eigenvalues --- 0.08210 0.09138 0.09204 0.11227 0.12781 Eigenvalues --- 0.13114 0.14212 0.15790 0.15888 0.15967 Eigenvalues --- 0.15997 0.16007 0.16008 0.16062 0.16148 Eigenvalues --- 0.16712 0.17532 0.17935 0.20541 0.21122 Eigenvalues --- 0.21996 0.22281 0.22843 0.22918 0.23546 Eigenvalues --- 0.23837 0.24047 0.24379 0.24628 0.24998 Eigenvalues --- 0.25037 0.25395 0.25981 0.26374 0.28123 Eigenvalues --- 0.29408 0.29873 0.30962 0.31565 0.32943 Eigenvalues --- 0.33205 0.33474 0.34394 0.34485 0.34909 Eigenvalues --- 0.35036 0.35150 0.35266 0.35305 0.35404 Eigenvalues --- 0.35432 0.35509 0.35591 0.35717 0.35904 Eigenvalues --- 0.35965 0.36377 0.37194 0.40255 0.42204 Eigenvalues --- 0.42500 0.43475 0.45798 0.46085 0.46460 Eigenvalues --- 0.46911 0.47776 0.48466 0.49003 0.49521 Eigenvalues --- 0.50513 0.51166 0.52209 0.52303 0.53828 Eigenvalues --- 0.54797 0.55947 0.56967 0.58919 0.61628 Eigenvalues --- 0.65078 0.67398 1.30028 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-7.61868200D-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: 0.17538 0.82462 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 -0.00000 0.00000 3.29601 R2 3.24046 0.00000 -0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 -0.00000 0.00000 0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 0.00000 2.55193 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 0.00000 -0.00000 0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 -0.00000 0.00000 -0.00000 2.74779 R13 2.45647 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-0.00132 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 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 0.000011 0.000004 NO Predicted change in Energy=-1.811109D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582881 5.331208 7.264142 2 9 0 -1.125997 7.964935 3.820216 3 9 0 3.877102 9.621369 3.832061 4 8 0 3.100058 5.639933 4.899422 5 1 0 3.275073 5.388970 3.970581 6 7 0 5.296556 7.400553 0.961294 7 7 0 4.416021 5.999738 2.488757 8 7 0 4.967717 7.072052 3.097033 9 7 0 2.037247 7.549117 8.475043 10 7 0 -0.334690 9.377309 15.478923 11 6 0 4.635389 6.244791 1.209161 12 6 0 5.483606 7.895706 2.170858 13 6 0 4.926131 7.189511 4.545751 14 6 0 3.519081 6.945284 5.055738 15 6 0 2.407029 8.020746 4.910693 16 6 0 1.047494 7.532795 4.565268 17 6 0 0.103317 8.392322 4.139255 18 6 0 0.339763 9.824196 4.264395 19 6 0 1.628869 10.191349 4.201985 20 6 0 2.656131 9.361248 4.347048 21 6 0 3.043498 7.598258 6.287085 22 6 0 2.260646 6.935971 7.350809 23 6 0 0.956785 5.544712 8.846189 24 6 0 1.298772 6.773333 9.341065 25 6 0 0.947365 7.316159 10.666790 26 6 0 0.338628 6.517202 11.643168 27 6 0 0.005192 7.042983 12.881093 28 6 0 0.283823 8.385915 13.160689 29 6 0 0.896989 9.192528 12.196455 30 6 0 1.225046 8.656931 10.959986 31 6 0 -0.058795 8.935565 14.445034 32 1 0 4.306290 5.565842 0.436142 33 1 0 5.967371 8.828052 2.423263 34 1 0 0.817136 6.480084 4.671912 35 1 0 -0.478084 10.459478 4.598595 36 1 0 3.666281 8.391692 6.688359 37 1 0 0.375606 4.764118 9.314524 38 1 0 0.129831 5.471867 11.442309 39 1 0 -0.464955 6.421835 13.635082 40 1 0 1.111069 10.231532 12.420732 41 1 0 1.700002 9.271285 10.204369 42 1 0 5.297153 8.175391 4.815672 43 1 0 5.570573 6.422137 4.984052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112256 0.000000 3 F 5.953832 5.270192 0.000000 4 O 2.826489 4.942657 4.194626 0.000000 5 H 3.703295 5.101727 4.277245 0.977936 0.000000 6 N 7.602596 7.052741 3.897201 4.840789 4.145921 7 N 5.592666 6.028992 3.900143 2.769932 1.967384 8 N 5.643797 6.201095 2.868576 2.964409 2.541828 9 N 2.567461 5.643265 5.407086 4.190420 5.146711 10 N 9.355781 11.770574 12.387419 11.734194 12.703510 11 C 6.842165 6.555156 4.342336 4.042415 3.195047 12 C 6.908968 6.812637 2.884157 4.267888 3.794778 13 C 4.692575 6.144586 2.742945 2.420913 2.509733 14 C 3.351292 4.913548 2.964286 1.379840 1.912909 15 C 3.667637 3.697909 2.426223 2.479654 2.926355 16 C 3.523853 2.337929 3.592550 2.812046 3.148292 17 C 4.617840 1.340022 3.980751 4.139318 4.371340 18 C 5.543533 2.408859 3.569429 5.052775 5.326687 19 C 5.744554 3.562578 2.348675 4.833860 5.081966 20 C 5.089453 4.065924 1.350424 3.788189 4.037798 21 C 2.868373 4.858456 3.288619 2.400802 3.209482 22 C 1.744174 4.999321 4.712312 2.897176 3.853339 23 C 1.714776 5.954483 7.091464 4.492178 5.400951 24 C 2.544417 6.146479 6.716266 4.925183 5.887643 25 C 3.990229 7.182988 7.785298 6.380153 7.346530 26 C 4.704319 8.089477 9.119761 7.339837 8.292419 27 C 6.080249 9.177640 10.174711 8.674896 9.634579 28 C 6.766688 9.455647 10.072800 9.149871 10.118663 29 C 6.301425 8.704070 8.889773 8.409586 9.369490 30 C 4.984752 7.548681 7.666216 7.024841 7.983356 31 C 8.200714 10.722304 11.340053 10.581033 11.550203 32 H 7.354835 6.835009 5.306955 4.623998 3.686048 33 H 7.408494 7.280956 2.642591 4.951460 4.633567 34 H 2.936995 2.589582 4.465021 2.443225 2.779182 35 H 6.136112 2.692288 4.500850 6.010126 6.339609 36 H 3.746818 5.601276 3.116888 3.330628 4.068869 37 H 2.446052 6.533564 8.118545 5.261447 6.111880 38 H 4.425859 8.117192 9.443320 7.187480 8.107167 39 H 6.780264 9.957395 11.188820 9.467441 10.414279 40 H 7.129251 9.171195 9.043700 9.033768 9.976892 41 H 4.917608 7.102833 6.743044 6.579464 7.510881 42 H 5.280171 6.503237 2.252751 3.356008 3.545014 43 H 4.721295 6.969849 3.798685 2.592769 2.713646 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191557 6.625312 6.143146 0.000000 10 N 15.696498 14.238035 13.665319 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431800 12 C 1.320307 2.198976 1.342515 7.193070 14.599736 13 C 3.609721 2.430431 1.454067 4.890225 12.328704 14 C 4.486777 2.878881 2.439497 3.775194 11.375811 15 C 4.932723 3.739826 3.278186 3.614383 11.002035 16 C 5.573208 4.243717 4.211430 4.033140 11.154395 17 C 6.168693 5.200771 5.147011 4.821840 11.390791 18 C 6.430732 5.864746 5.509536 5.078090 11.243675 19 C 5.634053 5.317234 4.700940 5.040555 11.475520 20 C 4.720117 4.224951 3.485167 4.550515 11.526661 21 C 5.786140 4.343545 3.762439 2.408758 9.953243 22 C 7.089323 5.400160 5.043943 1.299907 8.874803 23 C 9.189632 7.251918 7.174479 2.307117 7.768517 24 C 9.305711 7.567683 7.248334 1.377382 6.864560 25 C 10.635753 8.980243 8.574616 2.458834 5.389678 26 C 11.809479 10.034747 9.735130 3.739943 4.831830 27 C 13.046379 11.337743 10.970658 4.878391 3.509033 28 C 13.225872 11.690125 11.177758 5.072475 2.596079 29 C 12.198205 10.808186 10.191503 4.224913 3.510808 30 C 10.868741 9.434231 8.851298 2.839342 4.834512 31 C 14.589287 13.099451 12.550523 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585213 16.197260 33 H 2.150605 3.226506 2.129980 7.328410 14.507513 34 H 5.889071 4.236611 4.478615 4.134648 11.247760 35 H 7.478868 6.949314 6.586812 5.461130 10.934952 36 H 6.036508 4.890829 4.041387 2.560454 9.708410 37 H 10.047039 8.027628 8.066675 3.349925 7.732132 38 H 11.843419 9.940632 9.778005 4.093638 5.635824 39 H 13.956282 12.175494 11.873802 5.844466 3.485906 40 H 12.524036 11.290479 10.572957 4.860207 3.488904 41 H 10.093032 8.809679 8.125812 2.463770 5.654390 42 H 3.931489 3.305207 2.068721 4.940668 12.118877 43 H 4.149092 2.781709 2.084866 5.093279 12.399495 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617346 1.516418 0.000000 15 C 4.671289 4.121608 2.677687 1.553807 0.000000 16 C 5.078917 5.054106 3.893848 2.587367 1.485177 17 C 5.808357 5.750541 4.987136 3.821165 2.457697 18 C 6.371734 5.878868 5.296744 4.361469 2.818461 19 C 5.794090 4.924880 4.472264 3.852108 2.412326 20 C 4.845214 3.857231 3.147829 2.661542 1.475362 21 C 5.491020 4.794364 2.596849 1.472674 1.574181 22 C 6.620949 6.175796 3.877814 2.617460 2.674385 23 C 8.505671 8.401150 6.079050 4.784818 4.870532 24 C 8.805693 8.377615 6.027104 4.829427 4.734182 25 C 10.207648 9.648534 7.301626 6.183459 5.979943 26 C 11.287376 10.867186 8.477648 7.327535 7.201746 27 C 12.582123 12.060236 9.680653 8.578644 8.381654 28 C 12.898044 12.167762 9.858984 8.844916 8.526652 29 C 11.974365 11.100963 8.875772 7.931916 7.532305 30 C 10.607895 9.796100 7.549422 6.561438 6.196432 31 C 14.299089 13.507587 11.220249 10.243109 9.890442 32 H 1.080202 3.134259 4.461994 4.885001 5.445673 33 H 3.149835 1.080281 2.876448 4.058185 4.417589 34 H 5.159948 5.480437 4.171696 2.768436 2.226750 35 H 7.443081 6.928823 6.316725 5.341897 3.790606 36 H 5.964055 4.894536 2.761019 2.186141 2.209845 37 H 9.275508 9.323651 7.023604 5.725048 5.841749 38 H 11.207800 10.977145 8.574224 7.378771 7.371868 39 H 13.433106 12.999465 10.595710 9.473736 9.323077 40 H 12.410248 11.385740 9.264120 8.416714 7.935224 41 H 9.934280 8.985832 6.838249 5.935295 5.485138 42 H 4.143919 2.666088 1.087416 2.175393 2.895818 43 H 3.893048 3.176953 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745521 2.359607 1.341824 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636849 3.726712 4.044287 3.615652 2.649893 22 C 3.096317 4.133898 4.643015 4.572934 3.880845 23 C 4.720910 5.567093 6.299804 6.603906 6.139707 24 C 4.842330 5.577551 6.000004 6.180773 5.786186 25 C 6.106188 6.669277 6.902904 7.108085 6.858674 26 C 7.185443 7.738227 8.085945 8.398529 8.166566 27 C 8.395193 8.845908 9.060605 9.374192 9.232105 28 C 8.671348 9.023242 9.011982 9.237268 9.179291 29 C 7.811042 8.135645 7.976658 8.089799 8.045883 30 C 6.495200 6.917418 6.853990 6.941765 6.802575 31 C 10.039991 10.321360 10.227117 10.456829 10.465245 32 H 5.615901 6.274314 6.965805 6.538002 5.694148 33 H 5.520061 6.125490 6.004336 4.883137 3.866466 34 H 1.082884 2.109482 3.402504 3.827954 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478975 4.380941 4.358141 3.684002 2.728036 37 H 5.538270 6.326248 7.149089 7.560659 7.142144 38 H 7.237626 7.865390 8.396981 8.771712 8.476569 39 H 9.261925 9.714756 10.001670 10.371917 10.229805 40 H 8.306355 8.542899 8.202845 8.235141 8.266135 41 H 5.936967 6.333055 6.118762 6.072907 5.935528 42 H 4.305257 5.242188 5.253397 4.230486 2.932724 43 H 4.676236 5.872495 6.281184 5.509593 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096936 4.721638 3.025053 2.507420 1.400788 27 C 7.281523 5.973489 4.408037 3.778605 2.421870 28 C 7.448667 6.305939 5.209628 4.268497 2.793600 29 C 6.486127 5.516511 4.953222 3.763932 2.421399 30 C 5.124798 4.130415 3.771738 2.484810 1.400264 31 C 8.829764 7.726979 6.623922 5.706902 4.232016 32 H 6.321305 7.339928 9.052543 9.476332 10.909269 33 H 4.999055 6.449845 8.782954 8.594980 9.769443 34 H 2.969140 3.077019 4.280072 4.703080 6.054300 35 H 4.841397 5.243131 6.652505 6.263857 6.981070 36 H 1.085548 2.129266 4.483625 3.906538 4.937326 37 H 4.931064 3.482312 1.080016 2.211308 2.944223 38 H 6.291847 4.839871 2.725619 2.734129 2.161298 39 H 8.227166 6.869157 5.071901 4.655412 3.406643 40 H 6.949103 6.155190 5.896392 4.634514 3.406246 41 H 4.466443 3.729721 4.035389 2.673208 2.145416 42 H 2.752653 4.145293 6.481075 6.199356 7.341289 43 H 3.076892 4.101363 6.080544 6.111889 7.380165 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926646 13.249838 13.639911 12.770323 11.392989 33 H 11.046693 12.169645 12.156913 11.016211 9.767015 34 H 6.987758 8.268420 8.716419 7.998905 6.666703 35 H 8.113850 8.972500 8.842489 7.824542 6.827673 36 H 6.255967 7.319327 7.302884 6.216867 4.927147 37 H 2.915005 4.248629 5.283827 5.309254 4.310811 38 H 1.084743 2.134020 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599492 9.712787 9.737408 8.652859 7.386917 43 H 8.469127 9.681021 9.932952 9.029740 7.719436 31 32 33 34 35 31 C 0.000000 32 H 15.055167 0.000000 33 H 13.448019 4.165316 0.000000 34 H 10.114868 5.563433 6.090509 0.000000 35 H 9.972485 8.010239 6.995536 4.185516 0.000000 36 H 8.621949 6.890955 4.865847 3.979690 5.081202 37 H 6.626599 9.742624 9.760783 4.969239 7.443513 38 H 4.587935 11.772314 11.255401 6.879475 8.490126 39 H 2.672046 14.060922 13.147988 9.054588 9.897516 40 H 2.673183 13.251736 11.202804 8.614173 7.985186 41 H 4.603185 10.767605 8.885523 6.259260 6.130299 42 H 11.044848 5.193442 2.568809 4.792211 6.214302 43 H 11.292355 4.797410 3.536031 4.764027 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605445 2.255833 0.000000 39 H 8.318919 4.703381 2.462613 0.000000 40 H 6.540201 6.331039 4.957273 4.297940 0.000000 41 H 4.123381 4.781255 4.293427 4.957438 2.486198 42 H 2.492687 7.489865 8.827377 10.679833 8.921208 43 H 3.226474 6.963455 8.497869 10.548361 9.471160 41 42 43 41 H 0.000000 42 H 6.571038 0.000000 43 H 7.095821 1.782416 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): 0.3255871 0.0636694 0.0617263 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 2864.6318582036 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000019 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3023. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2838 1353. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2143. Iteration 1 A^-1*A deviation from orthogonality is 3.96D-15 for 3293 2688. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 4 cycles NFock= 4 Conv=0.21D-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 0.000001665 -0.000000419 -0.000000007 2 9 -0.000000600 -0.000002199 0.000000409 3 9 -0.000001791 0.000001338 -0.000000136 4 8 0.000001168 0.000000739 -0.000000200 5 1 0.000001206 0.000000910 -0.000000198 6 7 -0.000000594 0.000002462 -0.000000352 7 7 0.000000609 0.000001771 -0.000000319 8 7 -0.000000082 0.000002148 -0.000000352 9 7 0.000000232 -0.000000109 -0.000000020 10 7 -0.000000262 -0.000002104 0.000000359 11 6 0.000000310 0.000001988 -0.000000388 12 6 -0.000000748 0.000002517 -0.000000402 13 6 0.000000006 0.000002065 -0.000000321 14 6 0.000000186 0.000000931 -0.000000170 15 6 -0.000000512 0.000000309 0.000000068 16 6 -0.000000239 -0.000000706 0.000000124 17 6 -0.000000909 -0.000001383 0.000000253 18 6 -0.000001918 -0.000001104 0.000000301 19 6 -0.000002219 -0.000000352 0.000000194 20 6 -0.000001527 0.000000472 -0.000000018 21 6 -0.000000057 0.000000668 -0.000000153 22 6 0.000000476 0.000000039 -0.000000023 23 6 0.000001651 -0.000000979 0.000000049 24 6 0.000000883 -0.000000717 0.000000053 25 6 0.000000634 -0.000001010 0.000000128 26 6 0.000001293 -0.000001512 0.000000221 27 6 0.000001092 -0.000001778 0.000000231 28 6 0.000000169 -0.000001559 0.000000262 29 6 -0.000000523 -0.000001103 0.000000205 30 6 -0.000000276 -0.000000767 0.000000163 31 6 -0.000000070 -0.000001874 0.000000304 32 1 0.000000667 0.000001763 -0.000000319 33 1 -0.000001401 0.000002859 -0.000000393 34 1 0.000000521 -0.000000869 0.000000117 35 1 -0.000002289 -0.000001802 0.000000409 36 1 -0.000000596 0.000001055 -0.000000138 37 1 0.000002286 -0.000001351 0.000000096 38 1 0.000002042 -0.000001613 0.000000154 39 1 0.000001624 -0.000002122 0.000000260 40 1 -0.000001231 -0.000000961 0.000000222 41 1 -0.000000809 -0.000000458 0.000000114 42 1 -0.000000670 0.000002310 -0.000000347 43 1 0.000000600 0.000002506 -0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002859 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 0.000000061 RMS 0.000000014 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 18 110 DE= 4.09D-12 DEPred=-1.81D-11 R=-2.26D-01 Trust test=-2.26D-01 RLast= 4.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00161 0.00240 0.00371 0.01049 0.01137 Eigenvalues --- 0.01335 0.01534 0.01592 0.01757 0.01796 Eigenvalues --- 0.01809 0.01895 0.01913 0.02048 0.02087 Eigenvalues --- 0.02101 0.02146 0.02152 0.02183 0.02190 Eigenvalues --- 0.02205 0.02218 0.02250 0.02368 0.02405 Eigenvalues --- 0.02511 0.02525 0.02563 0.02591 0.02649 Eigenvalues --- 0.03185 0.03434 0.04681 0.05324 0.05719 Eigenvalues --- 0.05891 0.06210 0.06540 0.07102 0.07683 Eigenvalues --- 0.08205 0.09132 0.09198 0.11193 0.12759 Eigenvalues --- 0.13033 0.14205 0.15791 0.15890 0.15967 Eigenvalues --- 0.15996 0.16006 0.16008 0.16061 0.16147 Eigenvalues --- 0.16711 0.17504 0.17933 0.20526 0.21109 Eigenvalues --- 0.21993 0.22285 0.22827 0.22922 0.23544 Eigenvalues --- 0.23836 0.24034 0.24374 0.24626 0.24995 Eigenvalues --- 0.25034 0.25390 0.25977 0.26366 0.28131 Eigenvalues --- 0.29393 0.29894 0.30955 0.31562 0.32984 Eigenvalues --- 0.33210 0.33488 0.34392 0.34484 0.34893 Eigenvalues --- 0.35038 0.35153 0.35270 0.35305 0.35404 Eigenvalues --- 0.35433 0.35512 0.35589 0.35720 0.35906 Eigenvalues --- 0.35966 0.36378 0.37233 0.40199 0.42169 Eigenvalues --- 0.42500 0.43538 0.45798 0.46063 0.46462 Eigenvalues --- 0.46853 0.47776 0.48430 0.49010 0.49545 Eigenvalues --- 0.50497 0.51154 0.52201 0.52302 0.53773 Eigenvalues --- 0.54786 0.55945 0.56973 0.58899 0.61656 Eigenvalues --- 0.65081 0.67392 1.30060 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-2.25883282D-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= 1.60980524D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 -0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 -0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 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R35 2.04093 -0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 -0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 -0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 -0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 -0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 0.00000 0.00000 -0.00000 -0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 -0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 -0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 -0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 -0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10532 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13684 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12769 -0.00000 0.00000 -0.00000 -0.00000 3.12769 D100 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 D103 3.13534 -0.00000 0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 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 0.000006 0.000004 NO Predicted change in Energy=-5.697766D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582880 5.331207 7.264142 2 9 0 -1.125996 7.964940 3.820215 3 9 0 3.877106 9.621368 3.832065 4 8 0 3.100056 5.639932 4.899421 5 1 0 3.275070 5.388970 3.970579 6 7 0 5.296556 7.400553 0.961294 7 7 0 4.416018 5.999738 2.488756 8 7 0 4.967716 7.072050 3.097032 9 7 0 2.037247 7.549116 8.475043 10 7 0 -0.334692 9.377310 15.478922 11 6 0 4.635386 6.244792 1.209160 12 6 0 5.483606 7.895705 2.170859 13 6 0 4.926131 7.189508 4.545751 14 6 0 3.519080 6.945283 5.055738 15 6 0 2.407030 8.020746 4.910694 16 6 0 1.047495 7.532797 4.565268 17 6 0 0.103319 8.392325 4.139255 18 6 0 0.339767 9.824198 4.264396 19 6 0 1.628873 10.191351 4.201986 20 6 0 2.656133 9.361249 4.347050 21 6 0 3.043499 7.598257 6.287086 22 6 0 2.260646 6.935970 7.350809 23 6 0 0.956784 5.544712 8.846189 24 6 0 1.298771 6.773332 9.341066 25 6 0 0.947365 7.316159 10.666790 26 6 0 0.338637 6.517199 11.643172 27 6 0 0.005200 7.042981 12.881097 28 6 0 0.283822 8.385916 13.160688 29 6 0 0.896979 9.192530 12.196451 30 6 0 1.225037 8.656933 10.959982 31 6 0 -0.058797 8.935566 14.445033 32 1 0 4.306286 5.565845 0.436140 33 1 0 5.967374 8.828050 2.423265 34 1 0 0.817135 6.480086 4.671911 35 1 0 -0.478080 10.459482 4.598596 36 1 0 3.666283 8.391689 6.688360 37 1 0 0.375604 4.764118 9.314524 38 1 0 0.129847 5.471861 11.442316 39 1 0 -0.464940 6.421831 13.635088 40 1 0 1.111052 10.231537 12.420725 41 1 0 1.699986 9.271289 10.204363 42 1 0 5.297155 8.175387 4.815673 43 1 0 5.570572 6.422132 4.984051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112258 0.000000 3 F 5.953832 5.270192 0.000000 4 O 2.826489 4.942657 4.194626 0.000000 5 H 3.703295 5.101726 4.277246 0.977936 0.000000 6 N 7.602596 7.052739 3.897202 4.840789 4.145922 7 N 5.592666 6.028990 3.900143 2.769932 1.967384 8 N 5.643798 6.201094 2.868576 2.964409 2.541829 9 N 2.567461 5.643265 5.407084 4.190420 5.146711 10 N 9.355781 11.770573 12.387417 11.734195 12.703511 11 C 6.842166 6.555153 4.342336 4.042415 3.195047 12 C 6.908969 6.812636 2.884157 4.267889 3.794779 13 C 4.692575 6.144586 2.742945 2.420913 2.509733 14 C 3.351292 4.913548 2.964286 1.379840 1.912909 15 C 3.667637 3.697909 2.426222 2.479654 2.926355 16 C 3.523855 2.337929 3.592551 2.812046 3.148292 17 C 4.617842 1.340022 3.980752 4.139318 4.371338 18 C 5.543535 2.408858 3.569429 5.052775 5.326686 19 C 5.744555 3.562578 2.348675 4.833860 5.081966 20 C 5.089453 4.065924 1.350424 3.788189 4.037798 21 C 2.868373 4.858456 3.288618 2.400802 3.209482 22 C 1.744174 4.999322 4.712311 2.897176 3.853339 23 C 1.714776 5.954485 7.091464 4.492178 5.400952 24 C 2.544417 6.146480 6.716265 4.925183 5.887643 25 C 3.990229 7.182989 7.785297 6.380154 7.346530 26 C 4.704320 8.089484 9.119760 7.339837 8.292419 27 C 6.080249 9.177646 10.174710 8.674896 9.634579 28 C 6.766688 9.455646 10.072798 9.149871 10.118664 29 C 6.301425 8.704064 8.889770 8.409587 9.369490 30 C 4.984752 7.548674 7.666213 7.024842 7.983356 31 C 8.200714 10.722303 11.340051 10.581033 11.550203 32 H 7.354836 6.835006 5.306955 4.623998 3.686049 33 H 7.408494 7.280956 2.642592 4.951460 4.633568 34 H 2.936996 2.589582 4.465022 2.443225 2.779181 35 H 6.136114 2.692287 4.500850 6.010126 6.339608 36 H 3.746818 5.601277 3.116886 3.330628 4.068869 37 H 2.446052 6.533566 8.118544 5.261447 6.111881 38 H 4.425859 8.117204 9.443319 7.187480 8.107166 39 H 6.780264 9.957405 11.188819 9.467441 10.414279 40 H 7.129250 9.171184 9.043696 9.033769 9.976893 41 H 4.917607 7.102820 6.743040 6.579465 7.510882 42 H 5.280170 6.503237 2.252751 3.356008 3.545014 43 H 4.721294 6.969848 3.798685 2.592768 2.713646 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191556 6.625312 6.143146 0.000000 10 N 15.696498 14.238035 13.665319 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431800 12 C 1.320307 2.198976 1.342515 7.193070 14.599736 13 C 3.609721 2.430431 1.454067 4.890226 12.328705 14 C 4.486777 2.878880 2.439497 3.775194 11.375811 15 C 4.932723 3.739825 3.278186 3.614383 11.002034 16 C 5.573207 4.243716 4.211429 4.033140 11.154394 17 C 6.168692 5.200769 5.147010 4.821840 11.390790 18 C 6.430731 5.864744 5.509535 5.078089 11.243674 19 C 5.634051 5.317232 4.700939 5.040555 11.475519 20 C 4.720116 4.224950 3.485167 4.550514 11.526659 21 C 5.786140 4.343545 3.762439 2.408758 9.953243 22 C 7.089323 5.400160 5.043943 1.299907 8.874803 23 C 9.189632 7.251918 7.174479 2.307117 7.768517 24 C 9.305711 7.567683 7.248333 1.377382 6.864560 25 C 10.635753 8.980243 8.574616 2.458834 5.389678 26 C 11.809479 10.034746 9.735129 3.739942 4.831830 27 C 13.046379 11.337743 10.970657 4.878390 3.509033 28 C 13.225871 11.690126 11.177758 5.072475 2.596079 29 C 12.198205 10.808187 10.191504 4.224914 3.510808 30 C 10.868741 9.434232 8.851299 2.839343 4.834512 31 C 14.589287 13.099451 12.550524 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585212 16.197260 33 H 2.150605 3.226506 2.129980 7.328410 14.507512 34 H 5.889070 4.236610 4.478614 4.134648 11.247759 35 H 7.478866 6.949312 6.586811 5.461130 10.934951 36 H 6.036507 4.890829 4.041387 2.560454 9.708411 37 H 10.047040 8.027628 8.066675 3.349926 7.732131 38 H 11.843418 9.940631 9.778003 4.093637 5.635824 39 H 13.956281 12.175493 11.873801 5.844465 3.485906 40 H 12.524036 11.290480 10.572959 4.860208 3.488904 41 H 10.093032 8.809680 8.125814 2.463771 5.654390 42 H 3.931489 3.305207 2.068721 4.940668 12.118878 43 H 4.149092 2.781709 2.084866 5.093280 12.399497 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617346 1.516418 0.000000 15 C 4.671288 4.121608 2.677687 1.553807 0.000000 16 C 5.078915 5.054106 3.893847 2.587367 1.485177 17 C 5.808355 5.750540 4.987136 3.821165 2.457697 18 C 6.371731 5.878867 5.296744 4.361469 2.818461 19 C 5.794088 4.924879 4.472264 3.852108 2.412327 20 C 4.845213 3.857231 3.147829 2.661542 1.475362 21 C 5.491020 4.794364 2.596849 1.472674 1.574181 22 C 6.620949 6.175796 3.877814 2.617460 2.674385 23 C 8.505671 8.401150 6.079050 4.784818 4.870533 24 C 8.805693 8.377615 6.027104 4.829427 4.734181 25 C 10.207648 9.648534 7.301626 6.183459 5.979942 26 C 11.287376 10.867185 8.477646 7.327534 7.201748 27 C 12.582123 12.060235 9.680652 8.578644 8.381655 28 C 12.898044 12.167761 9.858984 8.844916 8.526651 29 C 11.974364 11.100964 8.875775 7.931917 7.532303 30 C 10.607895 9.796100 7.549424 6.561439 6.196430 31 C 14.299089 13.507587 11.220250 10.243109 9.890441 32 H 1.080202 3.134259 4.461994 4.885001 5.445672 33 H 3.149835 1.080281 2.876448 4.058186 4.417589 34 H 5.159947 5.480437 4.171696 2.768436 2.226750 35 H 7.443079 6.928821 6.316725 5.341897 3.790607 36 H 5.964055 4.894536 2.761020 2.186141 2.209844 37 H 9.275509 9.323652 7.023604 5.725048 5.841750 38 H 11.207800 10.977143 8.574221 7.378770 7.371870 39 H 13.433106 12.999464 10.595708 9.473735 9.323079 40 H 12.410248 11.385741 9.264124 8.416715 7.935221 41 H 9.934280 8.985833 6.838253 5.935296 5.485135 42 H 4.143919 2.666088 1.087416 2.175393 2.895819 43 H 3.893047 3.176953 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456650 0.000000 19 C 2.745521 2.359607 1.341824 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636849 3.726712 4.044287 3.615653 2.649893 22 C 3.096317 4.133898 4.643015 4.572935 3.880845 23 C 4.720911 5.567094 6.299805 6.603907 6.139707 24 C 4.842331 5.577551 6.000004 6.180773 5.786185 25 C 6.106187 6.669277 6.902904 7.108085 6.858673 26 C 7.185446 7.738232 8.085950 8.398532 8.166566 27 C 8.395195 8.845912 9.060609 9.374194 9.232105 28 C 8.671347 9.023241 9.011981 9.237267 9.179290 29 C 7.811038 8.135639 7.976652 8.089794 8.045880 30 C 6.495196 6.917412 6.853984 6.941760 6.802572 31 C 10.039990 10.321359 10.227116 10.456827 10.465243 32 H 5.615899 6.274311 6.965802 6.538000 5.694147 33 H 5.520061 6.125489 6.004335 4.883137 3.866466 34 H 1.082884 2.109482 3.402504 3.827954 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478975 4.380941 4.358141 3.684002 2.728036 37 H 5.538271 6.326250 7.149090 7.560660 7.142144 38 H 7.237632 7.865400 8.396990 8.771718 8.476571 39 H 9.261929 9.714762 10.001676 10.371921 10.229806 40 H 8.306349 8.542890 8.202836 8.235133 8.266131 41 H 5.936959 6.333045 6.118751 6.072898 5.935522 42 H 4.305257 5.242188 5.253398 4.230486 2.932724 43 H 4.676235 5.872494 6.281184 5.509593 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096935 4.721638 3.025053 2.507420 1.400788 27 C 7.281522 5.973488 4.408038 3.778605 2.421870 28 C 7.448667 6.305939 5.209627 4.268497 2.793600 29 C 6.486128 5.516511 4.953222 3.763932 2.421399 30 C 5.124799 4.130415 3.771737 2.484810 1.400264 31 C 8.829764 7.726979 6.623922 5.706902 4.232016 32 H 6.321305 7.339928 9.052544 9.476332 10.909269 33 H 4.999055 6.449844 8.782954 8.594980 9.769443 34 H 2.969140 3.077019 4.280073 4.703081 6.054300 35 H 4.841397 5.243132 6.652507 6.263858 6.981071 36 H 1.085548 2.129266 4.483625 3.906538 4.937326 37 H 4.931064 3.482313 1.080016 2.211308 2.944222 38 H 6.291846 4.839870 2.725620 2.734129 2.161298 39 H 8.227166 6.869157 5.071901 4.655412 3.406643 40 H 6.949104 6.155191 5.896392 4.634514 3.406246 41 H 4.466444 3.729721 4.035389 2.673208 2.145416 42 H 2.752653 4.145293 6.481075 6.199355 7.341289 43 H 3.076892 4.101363 6.080544 6.111890 7.380166 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926646 13.249838 13.639910 12.770322 11.392989 33 H 11.046692 12.169644 12.156912 11.016212 9.767016 34 H 6.987761 8.268422 8.716418 7.998901 6.666700 35 H 8.113856 8.972505 8.842488 7.824535 6.827666 36 H 6.255966 7.319326 7.302884 6.216869 4.927149 37 H 2.915006 4.248630 5.283827 5.309253 4.310810 38 H 1.084743 2.134020 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599490 9.712785 9.737408 8.652862 7.386919 43 H 8.469125 9.681020 9.932954 9.029745 7.719441 31 32 33 34 35 31 C 0.000000 32 H 15.055167 0.000000 33 H 13.448019 4.165316 0.000000 34 H 10.114867 5.563432 6.090509 0.000000 35 H 9.972484 8.010236 6.995535 4.185516 0.000000 36 H 8.621949 6.890954 4.865847 3.979690 5.081203 37 H 6.626598 9.742625 9.760783 4.969240 7.443515 38 H 4.587935 11.772314 11.255399 6.879481 8.490137 39 H 2.672046 14.060922 13.147986 9.054592 9.897524 40 H 2.673183 13.251735 11.202806 8.614167 7.985174 41 H 4.603185 10.767604 8.885525 6.259253 6.130285 42 H 11.044848 5.193442 2.568809 4.792211 6.214303 43 H 11.292357 4.797410 3.536031 4.764026 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605443 2.255836 0.000000 39 H 8.318917 4.703381 2.462613 0.000000 40 H 6.540203 6.331038 4.957273 4.297940 0.000000 41 H 4.123384 4.781254 4.293427 4.957438 2.486198 42 H 2.492687 7.489865 8.827373 10.679830 8.921212 43 H 3.226475 6.963455 8.497863 10.548357 9.471167 41 42 43 41 H 0.000000 42 H 6.571043 0.000000 43 H 7.095829 1.782416 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): 0.3255871 0.0636694 0.0617263 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 2864.6318804122 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2356 41. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1795 1303. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 2 cycles NFock= 2 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 0.000001682 -0.000000382 0.000000002 2 9 -0.000000572 -0.000002193 0.000000420 3 9 -0.000001794 0.000001339 -0.000000149 4 8 0.000001167 0.000000749 -0.000000198 5 1 0.000001208 0.000000913 -0.000000190 6 7 -0.000000607 0.000002481 -0.000000376 7 7 0.000000646 0.000001784 -0.000000300 8 7 -0.000000106 0.000002127 -0.000000371 9 7 0.000000275 -0.000000083 -0.000000034 10 7 -0.000000251 -0.000002117 0.000000349 11 6 0.000000320 0.000001975 -0.000000383 12 6 -0.000000753 0.000002522 -0.000000378 13 6 0.000000014 0.000002065 -0.000000337 14 6 0.000000190 0.000000890 -0.000000163 15 6 -0.000000527 0.000000321 0.000000096 16 6 -0.000000241 -0.000000711 0.000000113 17 6 -0.000000932 -0.000001381 0.000000245 18 6 -0.000001953 -0.000001099 0.000000297 19 6 -0.000002208 -0.000000376 0.000000205 20 6 -0.000001502 0.000000483 -0.000000026 21 6 -0.000000082 0.000000668 -0.000000156 22 6 0.000000466 0.000000002 -0.000000048 23 6 0.000001647 -0.000000994 0.000000036 24 6 0.000000853 -0.000000750 0.000000056 25 6 0.000000635 -0.000001008 0.000000120 26 6 0.000001242 -0.000001518 0.000000258 27 6 0.000001059 -0.000001788 0.000000208 28 6 0.000000181 -0.000001574 0.000000234 29 6 -0.000000484 -0.000001109 0.000000208 30 6 -0.000000241 -0.000000726 0.000000189 31 6 -0.000000088 -0.000001846 0.000000349 32 1 0.000000674 0.000001760 -0.000000315 33 1 -0.000001405 0.000002857 -0.000000398 34 1 0.000000526 -0.000000863 0.000000121 35 1 -0.000002285 -0.000001804 0.000000408 36 1 -0.000000592 0.000001056 -0.000000140 37 1 0.000002287 -0.000001348 0.000000099 38 1 0.000002018 -0.000001608 0.000000135 39 1 0.000001604 -0.000002111 0.000000249 40 1 -0.000001207 -0.000000968 0.000000231 41 1 -0.000000786 -0.000000468 0.000000119 42 1 -0.000000671 0.000002315 -0.000000345 43 1 0.000000594 0.000002518 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002857 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 0.000000147 RMS 0.000000036 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 18 111 Trust test= 0.00D+00 RLast= 1.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00184 0.00236 0.00407 0.01063 0.01127 Eigenvalues --- 0.01337 0.01543 0.01591 0.01753 0.01796 Eigenvalues --- 0.01812 0.01896 0.01913 0.02046 0.02087 Eigenvalues --- 0.02101 0.02146 0.02152 0.02183 0.02191 Eigenvalues --- 0.02205 0.02218 0.02251 0.02368 0.02413 Eigenvalues --- 0.02511 0.02520 0.02563 0.02591 0.02650 Eigenvalues --- 0.03191 0.03400 0.04701 0.05306 0.05718 Eigenvalues --- 0.05893 0.06163 0.06526 0.07091 0.07680 Eigenvalues --- 0.08195 0.09137 0.09186 0.11150 0.12735 Eigenvalues --- 0.13069 0.14010 0.15783 0.15888 0.15962 Eigenvalues --- 0.15996 0.16007 0.16008 0.16060 0.16146 Eigenvalues --- 0.16709 0.17436 0.17935 0.20523 0.21064 Eigenvalues --- 0.21991 0.22263 0.22822 0.22918 0.23541 Eigenvalues --- 0.23829 0.24048 0.24376 0.24624 0.24997 Eigenvalues --- 0.25030 0.25392 0.25973 0.26359 0.28008 Eigenvalues --- 0.29341 0.29871 0.30915 0.31524 0.32856 Eigenvalues --- 0.33181 0.33458 0.34390 0.34479 0.34902 Eigenvalues --- 0.35036 0.35149 0.35270 0.35307 0.35404 Eigenvalues --- 0.35432 0.35504 0.35588 0.35719 0.35905 Eigenvalues --- 0.35966 0.36370 0.37174 0.40202 0.42160 Eigenvalues --- 0.42499 0.43386 0.45798 0.46044 0.46434 Eigenvalues --- 0.46842 0.47773 0.48397 0.48991 0.49460 Eigenvalues --- 0.50487 0.51130 0.52204 0.52282 0.53732 Eigenvalues --- 0.54781 0.55951 0.56951 0.58901 0.61662 Eigenvalues --- 0.65078 0.67296 1.30041 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-3.32703756D-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= 1.84201662D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 -0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 -0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 -0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 -0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 -0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 -0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 -0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04093 -0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 0.00000 0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 -0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 -0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 -0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 -0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 -0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A26 2.03695 0.00000 0.00000 0.00000 0.00000 2.03695 A27 2.14564 0.00000 0.00000 0.00000 0.00000 2.14564 A28 1.94359 -0.00000 0.00000 -0.00000 -0.00000 1.94359 A29 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A30 2.10554 0.00000 0.00000 0.00000 0.00000 2.10555 A31 2.10126 0.00000 0.00000 0.00000 0.00000 2.10126 A32 2.08428 -0.00000 0.00000 -0.00000 -0.00000 2.08428 A33 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11203 -0.00000 0.00000 0.00000 0.00000 2.11204 A35 2.07474 0.00000 0.00000 -0.00000 -0.00000 2.07474 A36 2.07906 -0.00000 0.00000 0.00000 0.00000 2.07906 A37 2.00525 -0.00000 0.00000 -0.00000 -0.00000 2.00525 A38 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 A39 2.18534 0.00000 0.00000 0.00000 0.00000 2.18534 A40 2.17335 0.00000 0.00000 0.00000 0.00000 2.17335 A41 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 A42 2.13774 0.00000 0.00000 0.00000 0.00000 2.13774 A43 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 A44 2.18258 0.00000 0.00000 -0.00000 -0.00000 2.18258 A45 2.03519 -0.00000 0.00000 0.00000 0.00000 2.03519 A46 2.13598 -0.00000 0.00000 -0.00000 -0.00000 2.13598 A47 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A48 1.94494 0.00000 0.00000 -0.00000 -0.00000 1.94494 A49 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A50 2.19265 0.00000 0.00000 0.00000 0.00000 2.19265 A51 2.09703 -0.00000 0.00000 -0.00000 -0.00000 2.09703 A52 1.93297 -0.00000 0.00000 0.00000 0.00000 1.93297 A53 2.10199 0.00000 0.00000 -0.00000 -0.00000 2.10199 A54 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A55 1.99592 -0.00000 0.00000 -0.00000 -0.00000 1.99592 A56 2.07780 -0.00000 0.00000 -0.00000 -0.00000 2.07780 A57 2.20944 0.00000 0.00000 0.00000 0.00000 2.20944 A58 2.11776 0.00000 0.00000 0.00000 0.00000 2.11776 A59 2.08670 -0.00000 0.00000 0.00000 0.00000 2.08670 A60 2.07872 -0.00000 0.00000 -0.00000 -0.00000 2.07872 A61 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A62 2.09928 -0.00000 0.00000 0.00000 0.00000 2.09928 A63 2.07689 0.00000 0.00000 -0.00000 -0.00000 2.07689 A64 2.08816 0.00000 0.00000 0.00000 0.00000 2.08816 A65 2.10397 -0.00000 0.00000 0.00000 0.00000 2.10397 A66 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A67 2.09768 0.00000 0.00000 -0.00000 -0.00000 2.09768 A68 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A69 2.09393 -0.00000 0.00000 0.00000 0.00000 2.09393 A70 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A71 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A72 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A73 2.10547 -0.00000 0.00000 0.00000 0.00000 2.10547 A74 2.07581 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A75 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A76 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 A77 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.01086 0.00000 0.00000 0.00000 0.00000 0.01086 D2 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D3 -0.01220 -0.00000 0.00000 -0.00000 -0.00000 -0.01220 D4 3.12469 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0.00001 1.19653 D23 2.27397 -0.00000 0.00000 0.00000 0.00000 2.27398 D24 0.12418 -0.00000 0.00000 0.00001 0.00001 0.12418 D25 -1.95423 0.00000 0.00000 0.00001 0.00001 -1.95422 D26 -0.00626 -0.00000 0.00000 -0.00000 -0.00000 -0.00626 D27 -3.13653 -0.00000 0.00000 -0.00000 -0.00000 -3.13653 D28 -0.00356 0.00000 0.00000 0.00000 0.00000 -0.00356 D29 -3.13754 0.00000 0.00000 -0.00000 -0.00000 -3.13754 D30 1.19150 0.00000 0.00000 -0.00000 -0.00000 1.19150 D31 -1.32025 -0.00000 0.00000 -0.00001 -0.00001 -1.32026 D32 -2.62308 0.00000 0.00000 -0.00000 -0.00000 -2.62308 D33 -2.98486 -0.00000 0.00000 -0.00000 -0.00000 -2.98486 D34 0.78657 -0.00000 0.00000 -0.00001 -0.00001 0.78656 D35 -0.51626 0.00000 0.00000 -0.00001 -0.00001 -0.51626 D36 -0.88075 -0.00000 0.00000 -0.00001 -0.00001 -0.88075 D37 2.89068 -0.00000 0.00000 -0.00001 -0.00001 2.89067 D38 1.58785 -0.00000 0.00000 -0.00001 -0.00001 1.58785 D39 -0.04510 0.00000 0.00000 0.00000 0.00000 -0.04509 D40 -2.56303 0.00000 0.00000 0.00000 0.00000 -2.56303 D41 2.45539 0.00000 0.00000 0.00000 0.00000 2.45540 D42 -0.06254 0.00000 0.00000 0.00001 0.00001 -0.06253 D43 0.07343 -0.00000 0.00000 -0.00000 -0.00000 0.07343 D44 2.66170 -0.00000 0.00000 -0.00000 -0.00000 2.66169 D45 -2.38733 -0.00000 0.00000 -0.00000 -0.00000 -2.38733 D46 0.20094 -0.00000 0.00000 -0.00000 -0.00000 0.20094 D47 -2.88943 -0.00000 0.00000 -0.00000 -0.00000 -2.88943 D48 0.26671 -0.00000 0.00000 -0.00000 -0.00000 0.26670 D49 -0.30208 -0.00000 0.00000 -0.00000 -0.00000 -0.30208 D50 2.85406 -0.00000 0.00000 -0.00000 -0.00000 2.85406 D51 2.27139 0.00000 0.00000 -0.00000 -0.00000 2.27139 D52 -0.85566 0.00000 0.00000 -0.00000 -0.00000 -0.85566 D53 0.10088 0.00000 0.00000 0.00001 0.00001 0.10089 D54 3.08463 -0.00000 0.00000 0.00000 0.00000 3.08463 D55 -2.44612 0.00000 0.00000 0.00001 0.00001 -2.44611 D56 0.53763 -0.00000 0.00000 0.00001 0.00001 0.53763 D57 1.27399 0.00000 0.00000 0.00001 0.00001 1.27400 D58 -2.02545 -0.00000 0.00000 0.00001 0.00001 -2.02545 D59 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0.00000 -0.00000 -0.00000 1.17345 D78 -1.98084 -0.00000 0.00000 -0.00000 -0.00000 -1.98084 D79 -2.75551 -0.00000 0.00000 -0.00000 -0.00000 -2.75551 D80 0.37338 -0.00000 0.00000 0.00000 0.00000 0.37338 D81 0.01167 0.00000 0.00000 -0.00000 -0.00000 0.01167 D82 -3.13821 0.00000 0.00000 0.00000 0.00000 -3.13820 D83 -3.12471 -0.00000 0.00000 -0.00001 -0.00001 -3.12472 D84 0.00859 -0.00000 0.00000 -0.00000 -0.00000 0.00859 D85 -3.00735 -0.00000 0.00000 -0.00005 -0.00005 -3.00740 D86 0.13494 -0.00000 0.00000 -0.00005 -0.00005 0.13489 D87 0.14288 -0.00000 0.00000 -0.00005 -0.00005 0.14282 D88 -2.99802 -0.00000 0.00000 -0.00005 -0.00005 -2.99807 D89 -3.13341 0.00000 0.00000 -0.00000 -0.00000 -3.13341 D90 0.01837 -0.00000 0.00000 -0.00001 -0.00001 0.01836 D91 0.00748 0.00000 0.00000 -0.00000 -0.00000 0.00748 D92 -3.12393 -0.00000 0.00000 -0.00001 -0.00001 -3.12393 D93 3.13492 0.00000 0.00000 0.00000 0.00000 3.13492 D94 -0.00544 -0.00000 0.00000 0.00000 0.00000 -0.00544 D95 -0.00599 0.00000 0.00000 0.00000 0.00000 -0.00599 D96 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12769 -0.00000 0.00000 0.00000 0.00000 3.12770 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 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 0.000032 0.000004 NO Predicted change in Energy=-1.656420D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582891 5.331205 7.264143 2 9 0 -1.126006 7.964912 3.820227 3 9 0 3.877082 9.621370 3.832041 4 8 0 3.100068 5.639934 4.899423 5 1 0 3.275084 5.388971 3.970583 6 7 0 5.296563 7.400554 0.961293 7 7 0 4.416031 5.999740 2.488760 8 7 0 4.967721 7.072059 3.097032 9 7 0 2.037247 7.549119 8.475042 10 7 0 -0.334683 9.377310 15.478924 11 6 0 4.635401 6.244790 1.209163 12 6 0 5.483608 7.895712 2.170856 13 6 0 4.926131 7.189525 4.545750 14 6 0 3.519082 6.945288 5.055737 15 6 0 2.407024 8.020744 4.910691 16 6 0 1.047490 7.532785 4.565271 17 6 0 0.103307 8.392306 4.139261 18 6 0 0.339745 9.824182 4.264400 19 6 0 1.628849 10.191340 4.201984 20 6 0 2.656117 9.361246 4.347041 21 6 0 3.043497 7.598262 6.287083 22 6 0 2.260649 6.935972 7.350809 23 6 0 0.956792 5.544710 8.846190 24 6 0 1.298773 6.773333 9.341065 25 6 0 0.947366 7.316160 10.666789 26 6 0 0.338585 6.517216 11.643151 27 6 0 0.005152 7.042997 12.881077 28 6 0 0.283827 8.385917 13.160689 29 6 0 0.897034 9.192517 12.196470 30 6 0 1.225090 8.656920 10.960002 31 6 0 -0.058789 8.935567 14.445034 32 1 0 4.306307 5.565836 0.436146 33 1 0 5.967370 8.828061 2.423258 34 1 0 0.817139 6.480073 4.671915 35 1 0 -0.478104 10.459460 4.598605 36 1 0 3.666276 8.391698 6.688356 37 1 0 0.375619 4.764112 9.314526 38 1 0 0.129750 5.471891 11.442279 39 1 0 -0.465030 6.421859 13.635052 40 1 0 1.111149 10.231511 12.420760 41 1 0 1.700077 9.271264 10.204397 42 1 0 5.297142 8.175410 4.815667 43 1 0 5.570579 6.422160 4.984057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112249 0.000000 3 F 5.953835 5.270188 0.000000 4 O 2.826489 4.942660 4.194626 0.000000 5 H 3.703296 5.101733 4.277242 0.977936 0.000000 6 N 7.602598 7.052758 3.897197 4.840790 4.145922 7 N 5.592666 6.029004 3.900137 2.769931 1.967384 8 N 5.643799 6.201105 2.868574 2.964409 2.541829 9 N 2.567461 5.643258 5.407095 4.190421 5.146711 10 N 9.355783 11.770568 12.387430 11.734195 12.703511 11 C 6.842166 6.555173 4.342330 4.042415 3.195047 12 C 6.908970 6.812651 2.884156 4.267890 3.794779 13 C 4.692576 6.144589 2.742946 2.420914 2.509735 14 C 3.351292 4.913549 2.964289 1.379840 1.912909 15 C 3.667635 3.697909 2.426224 2.479655 2.926356 16 C 3.523850 2.337929 3.592548 2.812048 3.148296 17 C 4.617834 1.340022 3.980749 4.139321 4.371344 18 C 5.543529 2.408859 3.569429 5.052778 5.326692 19 C 5.744548 3.562576 2.348675 4.833860 5.081966 20 C 5.089452 4.065924 1.350424 3.788190 4.037798 21 C 2.868373 4.858453 3.288627 2.400802 3.209482 22 C 1.744174 4.999316 4.712319 2.897177 3.853339 23 C 1.714776 5.954472 7.091470 4.492179 5.400952 24 C 2.544417 6.146468 6.716274 4.925184 5.887643 25 C 3.990230 7.182977 7.785308 6.380154 7.346531 26 C 4.704320 8.089438 9.119769 7.339842 8.292423 27 C 6.080249 9.177605 10.174719 8.674900 9.634582 28 C 6.766689 9.455639 10.072810 9.149872 10.118664 29 C 6.301426 8.704089 8.889785 8.409584 9.369489 30 C 4.984753 7.548702 7.666228 7.024839 7.983354 31 C 8.200715 10.722297 11.340063 10.581033 11.550203 32 H 7.354835 6.835027 5.306947 4.623997 3.686047 33 H 7.408497 7.280970 2.642595 4.951461 4.633568 34 H 2.936992 2.589582 4.465018 2.443227 2.779185 35 H 6.136105 2.692289 4.500851 6.010128 6.339613 36 H 3.746818 5.601275 3.116901 3.330628 4.068869 37 H 2.446052 6.533554 8.118549 5.261446 6.111880 38 H 4.425859 8.117127 9.443326 7.187488 8.107173 39 H 6.780264 9.957344 11.188826 9.467446 10.414283 40 H 7.129252 9.171233 9.043714 9.033764 9.976889 41 H 4.917609 7.102881 6.743059 6.579458 7.510878 42 H 5.280171 6.503234 2.252752 3.356008 3.545015 43 H 4.721296 6.969852 3.798686 2.592772 2.713652 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191559 6.625312 6.143147 0.000000 10 N 15.696500 14.238035 13.665318 7.617263 0.000000 11 C 1.354387 1.321188 2.087788 7.825897 15.431801 12 C 1.320307 2.198975 1.342515 7.193073 14.599737 13 C 3.609721 2.430432 1.454067 4.890224 12.328700 14 C 4.486779 2.878881 2.439498 3.775194 11.375810 15 C 4.932729 3.739829 3.278190 3.614382 11.002035 16 C 5.573218 4.243724 4.211436 4.033137 11.154394 17 C 6.168709 5.200781 5.147020 4.821834 11.390786 18 C 6.430749 5.864756 5.509545 5.078083 11.243669 19 C 5.634065 5.317239 4.700946 5.040550 11.475516 20 C 4.720123 4.224953 3.485170 4.550516 11.526663 21 C 5.786142 4.343545 3.762440 2.408758 9.953243 22 C 7.089325 5.400160 5.043944 1.299907 8.874803 23 C 9.189634 7.251918 7.174480 2.307117 7.768519 24 C 9.305714 7.567683 7.248335 1.377382 6.864560 25 C 10.635756 8.980243 8.574617 2.458834 5.389678 26 C 11.809485 10.034751 9.735137 3.739945 4.831830 27 C 13.046384 11.337747 10.970664 4.878392 3.509033 28 C 13.225874 11.690125 11.177758 5.072475 2.596079 29 C 12.198205 10.808183 10.191497 4.224911 3.510808 30 C 10.868741 9.434228 8.851291 2.839339 4.834512 31 C 14.589289 13.099450 12.550522 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585213 16.197262 33 H 2.150605 3.226506 2.129979 7.328413 14.507513 34 H 5.889078 4.236616 4.478619 4.134646 11.247761 35 H 7.478885 6.949324 6.586821 5.461120 10.934942 36 H 6.036510 4.890829 4.041387 2.560454 9.708408 37 H 10.047040 8.027627 8.066675 3.349926 7.732136 38 H 11.843427 9.940641 9.778018 4.093644 5.635823 39 H 13.956288 12.175499 11.873812 5.844468 3.485906 40 H 12.524033 11.290473 10.572946 4.860204 3.488904 41 H 10.093029 8.809672 8.125800 2.463764 5.654390 42 H 3.931488 3.305207 2.068721 4.940667 12.118873 43 H 4.149093 2.781713 2.084867 5.093275 12.399487 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066079 3.617349 1.516419 0.000000 15 C 4.671294 4.121614 2.677686 1.553806 0.000000 16 C 5.078926 5.054115 3.893849 2.587368 1.485177 17 C 5.808372 5.750554 4.987138 3.821166 2.457698 18 C 6.371749 5.878882 5.296745 4.361471 2.818462 19 C 5.794099 4.924891 4.472262 3.852106 2.412324 20 C 4.845218 3.857237 3.147828 2.661543 1.475363 21 C 5.491022 4.794367 2.596848 1.472674 1.574180 22 C 6.620951 6.175798 3.877814 2.617460 2.674384 23 C 8.505672 8.401153 6.079050 4.784818 4.870530 24 C 8.805695 8.377617 6.027104 4.829428 4.734180 25 C 10.207650 9.648537 7.301625 6.183460 5.979941 26 C 11.287380 10.867193 8.477657 7.327539 7.201739 27 C 12.582126 12.060242 9.680660 8.578647 8.381648 28 C 12.898046 12.167763 9.858981 8.844915 8.526651 29 C 11.974364 11.100960 8.875760 7.931913 7.532310 30 C 10.607895 9.796096 7.549409 6.561434 6.196438 31 C 14.299090 13.507588 11.220246 10.243108 9.890441 32 H 1.080202 3.134259 4.461995 4.885001 5.445677 33 H 3.149835 1.080281 2.876447 4.058188 4.417595 34 H 5.159955 5.480444 4.171697 2.768437 2.226750 35 H 7.443097 6.928837 6.316725 5.341897 3.790607 36 H 5.964057 4.894538 2.761017 2.186141 2.209845 37 H 9.275508 9.323653 7.023604 5.725048 5.841747 38 H 11.207806 10.977158 8.574243 7.378780 7.371856 39 H 13.433111 12.999474 10.595722 9.473741 9.323068 40 H 12.410246 11.385732 9.264100 8.416708 7.935233 41 H 9.934279 8.985824 6.838226 5.935287 5.485152 42 H 4.143919 2.666088 1.087416 2.175393 2.895813 43 H 3.893050 3.176951 1.093744 2.118359 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745518 2.359605 1.341824 0.000000 20 C 2.445112 2.738404 2.363624 1.328674 0.000000 21 C 2.636848 3.726710 4.044285 3.615649 2.649894 22 C 3.096314 4.133893 4.643010 4.572929 3.880846 23 C 4.720904 5.567084 6.299796 6.603899 6.139706 24 C 4.842326 5.577542 5.999995 6.180766 5.786186 25 C 6.106183 6.669269 6.902895 7.108078 6.858675 26 C 7.185424 7.738196 8.085913 8.398508 8.166559 27 C 8.395177 8.845881 9.060577 9.374172 9.232099 28 C 8.671345 9.023236 9.011974 9.237263 9.179293 29 C 7.811053 8.135660 7.976673 8.089809 8.045892 30 C 6.495214 6.917435 6.854007 6.941777 6.802585 31 C 10.039989 10.321355 10.227110 10.456824 10.465246 32 H 5.615910 6.274329 6.965820 6.538012 5.694151 33 H 5.520070 6.125503 6.004350 4.883150 3.866474 34 H 1.082884 2.109482 3.402505 3.827951 3.433445 35 H 3.300603 2.195942 1.088185 2.160659 3.330570 36 H 3.478975 4.380940 4.358140 3.684001 2.728040 37 H 5.538265 6.326240 7.149081 7.560653 7.142143 38 H 7.237594 7.865341 8.396933 8.771680 8.476557 39 H 9.261901 9.714716 10.001629 10.371889 10.229795 40 H 8.306377 8.542930 8.202877 8.235163 8.266150 41 H 5.936996 6.333096 6.118805 6.072937 5.935547 42 H 4.305253 5.242184 5.253393 4.230479 2.932718 43 H 4.676238 5.872497 6.281185 5.509590 4.187852 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096939 4.721640 3.025052 2.507421 1.400789 27 C 7.281525 5.973490 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209629 4.268498 2.793600 29 C 6.486124 5.516509 4.953225 3.763932 2.421399 30 C 5.124795 4.130413 3.771741 2.484811 1.400264 31 C 8.829763 7.726979 6.623924 5.706902 4.232017 32 H 6.321306 7.339929 9.052543 9.476333 10.909270 33 H 4.999058 6.449848 8.782957 8.594984 9.769446 34 H 2.969139 3.077018 4.280068 4.703077 6.054297 35 H 4.841393 5.243125 6.652494 6.263844 6.981057 36 H 1.085548 2.129265 4.483625 3.906538 4.937326 37 H 4.931063 3.482312 1.080016 2.211309 2.944224 38 H 6.291853 4.839875 2.725615 2.734131 2.161298 39 H 8.227170 6.869159 5.071900 4.655412 3.406644 40 H 6.949098 6.155188 5.896396 4.634514 3.406246 41 H 4.466436 3.729717 4.035393 2.673208 2.145416 42 H 2.752651 4.145292 6.481076 6.199355 7.341287 43 H 3.076888 4.101361 6.080545 6.111887 7.380162 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399742 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926647 13.249839 13.639912 12.770324 11.392991 33 H 11.046703 12.169653 12.156914 11.016207 9.767011 34 H 6.987742 8.268407 8.716418 7.998917 6.666717 35 H 8.113809 8.972463 8.842477 7.824558 6.827692 36 H 6.255974 7.319332 7.302882 6.216859 4.927138 37 H 2.915002 4.248629 5.283830 5.309260 4.310816 38 H 1.084743 2.134020 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599502 9.712794 9.737404 8.652845 7.386902 43 H 8.469140 9.681030 9.932946 9.029718 7.719414 31 32 33 34 35 31 C 0.000000 32 H 15.055168 0.000000 33 H 13.448020 4.165316 0.000000 34 H 10.114869 5.563439 6.090516 0.000000 35 H 9.972474 8.010256 6.995550 4.185517 0.000000 36 H 8.621946 6.890955 4.865851 3.979690 5.081199 37 H 6.626602 9.742623 9.760785 4.969236 7.443503 38 H 4.587934 11.772316 11.255417 6.879445 8.490065 39 H 2.672046 14.060923 13.147999 9.054567 9.897462 40 H 2.673184 13.251737 11.202794 8.614194 7.985223 41 H 4.603185 10.767606 8.885512 6.259288 6.130349 42 H 11.044843 5.193441 2.568808 4.792209 6.214295 43 H 11.292347 4.797413 3.536027 4.764030 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605458 2.255822 0.000000 39 H 8.318927 4.703378 2.462612 0.000000 40 H 6.540187 6.331046 4.957273 4.297940 0.000000 41 H 4.123362 4.781263 4.293427 4.957438 2.486198 42 H 2.492683 7.489865 8.827398 10.679847 8.921185 43 H 3.226467 6.963455 8.497898 10.548379 9.471127 41 42 43 41 H 0.000000 42 H 6.571011 0.000000 43 H 7.095782 1.782416 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): 0.3255869 0.0636694 0.0617263 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 2864.6316996755 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000035 -0.000030 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1965. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2119 407. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1965. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2876 1788. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 4 cycles NFock= 4 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 0.000001614 -0.000000382 -0.000000059 2 9 -0.000000716 -0.000002259 0.000000361 3 9 -0.000001842 0.000001338 -0.000000063 4 8 0.000001120 0.000000828 -0.000000140 5 1 0.000001245 0.000000858 -0.000000302 6 7 -0.000000443 0.000002395 -0.000000333 7 7 0.000000559 0.000001735 -0.000000379 8 7 -0.000000053 0.000002146 -0.000000281 9 7 0.000000164 -0.000000308 0.000000042 10 7 -0.000000273 -0.000002098 0.000000328 11 6 0.000000162 0.000001915 -0.000000238 12 6 -0.000000833 0.000002600 -0.000000350 13 6 -0.000000022 0.000002037 -0.000000372 14 6 0.000000294 0.000001159 -0.000000250 15 6 -0.000000557 0.000000174 -0.000000186 16 6 -0.000000258 -0.000000666 0.000000140 17 6 -0.000000827 -0.000001307 0.000000348 18 6 -0.000001794 -0.000001476 0.000000316 19 6 -0.000002036 -0.000000014 0.000000059 20 6 -0.000001655 0.000000361 0.000000042 21 6 -0.000000089 0.000000566 0.000000031 22 6 0.000000591 0.000000105 -0.000000074 23 6 0.000001776 -0.000000776 0.000000102 24 6 0.000000754 -0.000000694 0.000000175 25 6 0.000000647 -0.000000995 0.000000183 26 6 0.000001448 -0.000001347 -0.000000024 27 6 0.000001136 -0.000001694 0.000000262 28 6 0.000000163 -0.000001660 0.000000151 29 6 -0.000000547 -0.000001095 0.000000196 30 6 -0.000000353 -0.000001060 0.000000074 31 6 -0.000000083 -0.000001826 0.000000467 32 1 0.000000687 0.000001785 -0.000000390 33 1 -0.000001418 0.000002920 -0.000000409 34 1 0.000000521 -0.000000881 0.000000104 35 1 -0.000002354 -0.000001710 0.000000454 36 1 -0.000000576 0.000001149 -0.000000146 37 1 0.000002261 -0.000001394 0.000000137 38 1 0.000002054 -0.000001665 0.000000177 39 1 0.000001620 -0.000002148 0.000000304 40 1 -0.000001253 -0.000000924 0.000000236 41 1 -0.000000829 -0.000000428 0.000000106 42 1 -0.000000634 0.000002306 -0.000000341 43 1 0.000000628 0.000002428 -0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002920 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 0.000000208 RMS 0.000000058 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 18 112 DE= 5.09D-11 DEPred=-1.66D-11 R=-3.07D+00 Trust test=-3.07D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00139 0.00249 0.00435 0.01075 0.01131 Eigenvalues --- 0.01346 0.01541 0.01594 0.01759 0.01796 Eigenvalues --- 0.01811 0.01899 0.01913 0.02048 0.02087 Eigenvalues --- 0.02101 0.02146 0.02152 0.02183 0.02191 Eigenvalues --- 0.02205 0.02218 0.02252 0.02368 0.02416 Eigenvalues --- 0.02510 0.02520 0.02563 0.02592 0.02649 Eigenvalues --- 0.03188 0.03414 0.04687 0.05321 0.05718 Eigenvalues --- 0.05890 0.06194 0.06527 0.07099 0.07668 Eigenvalues --- 0.08191 0.09140 0.09194 0.11190 0.12750 Eigenvalues --- 0.13075 0.14178 0.15783 0.15890 0.15963 Eigenvalues --- 0.15997 0.16007 0.16008 0.16063 0.16146 Eigenvalues --- 0.16699 0.17429 0.17940 0.20523 0.21102 Eigenvalues --- 0.21987 0.22273 0.22866 0.22919 0.23542 Eigenvalues --- 0.23826 0.24044 0.24374 0.24617 0.24999 Eigenvalues --- 0.25032 0.25394 0.25967 0.26349 0.28086 Eigenvalues --- 0.29302 0.29892 0.30871 0.31562 0.32915 Eigenvalues --- 0.33198 0.33466 0.34390 0.34481 0.34902 Eigenvalues --- 0.35037 0.35151 0.35266 0.35307 0.35403 Eigenvalues --- 0.35432 0.35507 0.35586 0.35719 0.35907 Eigenvalues --- 0.35966 0.36379 0.37229 0.40218 0.42195 Eigenvalues --- 0.42501 0.43395 0.45799 0.46052 0.46485 Eigenvalues --- 0.46845 0.47780 0.48371 0.48987 0.49570 Eigenvalues --- 0.50475 0.51121 0.52190 0.52281 0.53781 Eigenvalues --- 0.54786 0.55955 0.56983 0.58912 0.61759 Eigenvalues --- 0.65120 0.67324 1.30073 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-6.33589722D-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: 0.41766 0.58234 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 -0.00000 0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 -0.00000 0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 -0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 0.00000 -0.00000 0.00000 -0.00000 2.45647 R14 2.60288 -0.00000 -0.00000 0.00000 -0.00000 2.60288 R15 2.18766 -0.00000 -0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R18 2.86562 -0.00000 -0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 0.00000 -0.00000 0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 0.00000 -0.00000 0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 -0.00000 0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 -0.00000 0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 -0.00000 0.00000 2.97477 R26 2.54359 -0.00000 0.00000 -0.00000 0.00000 2.54359 R27 2.04635 0.00000 0.00000 -0.00000 0.00000 2.04635 R28 2.75267 -0.00000 -0.00000 0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00000 0.00000 2.51083 R32 2.79206 0.00000 -0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 -0.00000 -0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 -0.00000 -0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 -0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 -0.00000 -0.00000 0.00000 -0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 -0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 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3.08463 D55 -2.44611 -0.00000 -0.00001 0.00000 -0.00001 -2.44611 D56 0.53763 0.00000 -0.00000 0.00000 -0.00000 0.53763 D57 1.27400 -0.00000 -0.00001 0.00000 -0.00001 1.27399 D58 -2.02545 0.00000 -0.00000 0.00000 -0.00000 -2.02545 D59 -0.19238 0.00000 -0.00000 0.00000 -0.00000 -0.19238 D60 -2.54930 0.00000 -0.00000 -0.00000 -0.00000 -2.54930 D61 2.32753 0.00000 -0.00000 0.00000 -0.00000 2.32753 D62 -0.02939 0.00000 -0.00000 0.00000 0.00000 -0.02939 D63 3.13785 0.00000 -0.00000 -0.00000 -0.00000 3.13785 D64 -0.20508 0.00000 -0.00000 0.00000 -0.00000 -0.20508 D65 -0.01840 0.00000 -0.00000 -0.00000 -0.00000 -0.01840 D66 2.92186 0.00000 -0.00000 0.00000 -0.00000 2.92186 D67 -2.82269 0.00000 -0.00000 0.00000 -0.00000 -2.82269 D68 0.53623 0.00000 -0.00000 0.00000 -0.00000 0.53623 D69 0.51590 0.00000 0.00000 0.00000 0.00000 0.51590 D70 -2.40836 -0.00000 -0.00000 -0.00000 -0.00000 -2.40836 D71 -0.28212 -0.00000 -0.00000 -0.00000 -0.00000 -0.28212 D72 2.62557 0.00000 0.00000 0.00000 0.00000 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0.00748 -0.00000 0.00000 -0.00000 0.00000 0.00748 D92 -3.12393 0.00000 0.00000 0.00000 0.00000 -3.12393 D93 3.13492 -0.00000 -0.00000 0.00000 -0.00000 3.13492 D94 -0.00544 0.00000 -0.00000 0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 -0.00000 0.00000 -0.00000 -0.00599 D96 3.13684 0.00000 -0.00000 0.00000 -0.00000 3.13684 D97 -0.00384 0.00000 -0.00000 0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12770 0.00000 -0.00000 -0.00000 -0.00000 3.12770 D100 -0.00897 -0.00000 -0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 -0.00000 0.00000 -0.00000 -0.00136 D102 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 D103 3.13534 -0.00000 -0.00000 0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 -0.00000 0.00000 -0.00000 -0.00336 D105 0.00282 -0.00000 0.00000 -0.00000 0.00000 0.00283 D106 -3.14003 -0.00000 0.00000 -0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.132062D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582883 5.331208 7.264141 2 9 0 -1.126000 7.964928 3.820219 3 9 0 3.877095 9.621370 3.832054 4 8 0 3.100061 5.639934 4.899422 5 1 0 3.275077 5.388970 3.970581 6 7 0 5.296559 7.400552 0.961294 7 7 0 4.416026 5.999737 2.488759 8 7 0 4.967718 7.072054 3.097033 9 7 0 2.037247 7.549118 8.475043 10 7 0 -0.334686 9.377308 15.478924 11 6 0 4.635395 6.244789 1.209163 12 6 0 5.483606 7.895708 2.170858 13 6 0 4.926131 7.189516 4.545751 14 6 0 3.519081 6.945286 5.055738 15 6 0 2.407027 8.020746 4.910692 16 6 0 1.047493 7.532792 4.565269 17 6 0 0.103313 8.392317 4.139256 18 6 0 0.339757 9.824192 4.264396 19 6 0 1.628863 10.191346 4.201984 20 6 0 2.656126 9.361248 4.347045 21 6 0 3.043497 7.598260 6.287085 22 6 0 2.260646 6.935972 7.350809 23 6 0 0.956786 5.544712 8.846189 24 6 0 1.298771 6.773333 9.341065 25 6 0 0.947365 7.316159 10.666790 26 6 0 0.338615 6.517206 11.643163 27 6 0 0.005180 7.042987 12.881088 28 6 0 0.283825 8.385916 13.160689 29 6 0 0.897004 9.192524 12.196460 30 6 0 1.225060 8.656927 10.959991 31 6 0 -0.058792 8.935565 14.445035 32 1 0 4.306298 5.565838 0.436144 33 1 0 5.967370 8.828055 2.423261 34 1 0 0.817136 6.480081 4.671912 35 1 0 -0.478091 10.459473 4.598598 36 1 0 3.666279 8.391694 6.688358 37 1 0 0.375608 4.764117 9.314524 38 1 0 0.129805 5.471874 11.442300 39 1 0 -0.464978 6.421842 13.635073 40 1 0 1.111095 10.231525 12.420742 41 1 0 1.700025 9.271278 10.204378 42 1 0 5.297149 8.175398 4.815670 43 1 0 5.570575 6.422145 4.984055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112253 0.000000 3 F 5.953833 5.270190 0.000000 4 O 2.826489 4.942658 4.194626 0.000000 5 H 3.703295 5.101730 4.277244 0.977936 0.000000 6 N 7.602596 7.052747 3.897200 4.840789 4.145921 7 N 5.592666 6.028998 3.900142 2.769932 1.967384 8 N 5.643798 6.201099 2.868575 2.964409 2.541828 9 N 2.567461 5.643263 5.407090 4.190420 5.146711 10 N 9.355782 11.770574 12.387423 11.734194 12.703511 11 C 6.842165 6.555163 4.342335 4.042414 3.195046 12 C 6.908969 6.812641 2.884156 4.267888 3.794778 13 C 4.692576 6.144587 2.742945 2.420913 2.509734 14 C 3.351292 4.913548 2.964288 1.379840 1.912909 15 C 3.667636 3.697909 2.426223 2.479655 2.926356 16 C 3.523852 2.337929 3.592550 2.812047 3.148294 17 C 4.617837 1.340022 3.980750 4.139319 4.371342 18 C 5.543531 2.408859 3.569429 5.052776 5.326689 19 C 5.744552 3.562577 2.348675 4.833860 5.081967 20 C 5.089452 4.065924 1.350424 3.788189 4.037798 21 C 2.868373 4.858455 3.288622 2.400802 3.209482 22 C 1.744174 4.999319 4.712314 2.897176 3.853339 23 C 1.714776 5.954479 7.091466 4.492178 5.400952 24 C 2.544417 6.146475 6.716269 4.925183 5.887643 25 C 3.990229 7.182985 7.785302 6.380154 7.346530 26 C 4.704320 8.089465 9.119764 7.339839 8.292420 27 C 6.080249 9.177630 10.174714 8.674897 9.634580 28 C 6.766688 9.455645 10.072804 9.149871 10.118664 29 C 6.301425 8.704077 8.889778 8.409585 9.369489 30 C 4.984752 7.548689 7.666220 7.024840 7.983355 31 C 8.200714 10.722303 11.340057 10.581033 11.550203 32 H 7.354835 6.835017 5.306953 4.623997 3.686048 33 H 7.408495 7.280960 2.642591 4.951460 4.633567 34 H 2.936993 2.589581 4.465020 2.443226 2.779183 35 H 6.136109 2.692288 4.500850 6.010126 6.339611 36 H 3.746818 5.601276 3.116892 3.330628 4.068869 37 H 2.446052 6.533560 8.118546 5.261447 6.111880 38 H 4.425859 8.117172 9.443322 7.187483 8.107169 39 H 6.780264 9.957380 11.188823 9.467443 10.414280 40 H 7.129251 9.171208 9.043705 9.033767 9.976891 41 H 4.917608 7.102849 6.743049 6.579462 7.510880 42 H 5.280171 6.503235 2.252751 3.356008 3.545014 43 H 4.721295 6.969850 3.798686 2.592770 2.713648 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191557 6.625313 6.143146 0.000000 10 N 15.696499 14.238035 13.665318 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825897 15.431801 12 C 1.320307 2.198975 1.342515 7.193071 14.599736 13 C 3.609721 2.430432 1.454067 4.890225 12.328702 14 C 4.486777 2.878881 2.439497 3.775194 11.375810 15 C 4.932726 3.739828 3.278188 3.614383 11.002035 16 C 5.573211 4.243721 4.211433 4.033140 11.154395 17 C 6.168699 5.200776 5.147015 4.821839 11.390791 18 C 6.430739 5.864751 5.509540 5.078088 11.243675 19 C 5.634057 5.317237 4.700943 5.040554 11.475520 20 C 4.720119 4.224953 3.485168 4.550516 11.526662 21 C 5.786141 4.343546 3.762439 2.408758 9.953243 22 C 7.089323 5.400160 5.043944 1.299907 8.874803 23 C 9.189632 7.251918 7.174479 2.307117 7.768518 24 C 9.305712 7.567683 7.248334 1.377382 6.864560 25 C 10.635754 8.980243 8.574616 2.458834 5.389678 26 C 11.809481 10.034748 9.735132 3.739944 4.831830 27 C 13.046381 11.337744 10.970660 4.878391 3.509033 28 C 13.225872 11.690125 11.177758 5.072475 2.596079 29 C 12.198205 10.808185 10.191501 4.224912 3.510808 30 C 10.868741 9.434230 8.851295 2.839341 4.834512 31 C 14.589288 13.099451 12.550523 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585213 16.197261 33 H 2.150605 3.226506 2.129980 7.328411 14.507512 34 H 5.889073 4.236614 4.478617 4.134648 11.247761 35 H 7.478874 6.949319 6.586816 5.461127 10.934950 36 H 6.036509 4.890829 4.041387 2.560454 9.708409 37 H 10.047039 8.027627 8.066675 3.349926 7.732133 38 H 11.843421 9.940635 9.778009 4.093640 5.635823 39 H 13.956284 12.175495 11.873805 5.844466 3.485906 40 H 12.524035 11.290477 10.572954 4.860206 3.488904 41 H 10.093031 8.809677 8.125808 2.463768 5.654390 42 H 3.931489 3.305207 2.068721 4.940667 12.118875 43 H 4.149092 2.781710 2.084866 5.093277 12.399491 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617347 1.516418 0.000000 15 C 4.671291 4.121610 2.677687 1.553807 0.000000 16 C 5.078921 5.054109 3.893848 2.587368 1.485177 17 C 5.808364 5.750545 4.987137 3.821165 2.457697 18 C 6.371741 5.878872 5.296744 4.361470 2.818461 19 C 5.794094 4.924884 4.472263 3.852107 2.412326 20 C 4.845217 3.857233 3.147828 2.661543 1.475362 21 C 5.491021 4.794365 2.596849 1.472674 1.574181 22 C 6.620950 6.175796 3.877814 2.617459 2.674384 23 C 8.505671 8.401151 6.079050 4.784818 4.870531 24 C 8.805694 8.377615 6.027104 4.829427 4.734181 25 C 10.207649 9.648535 7.301625 6.183459 5.979943 26 C 11.287377 10.867188 8.477650 7.327536 7.201744 27 C 12.582124 12.060237 9.680655 8.578645 8.381652 28 C 12.898045 12.167762 9.858982 8.844915 8.526652 29 C 11.974365 11.100962 8.875768 7.931915 7.532307 30 C 10.607896 9.796098 7.549417 6.561437 6.196434 31 C 14.299090 13.507587 11.220248 10.243109 9.890442 32 H 1.080202 3.134259 4.461994 4.885001 5.445676 33 H 3.149835 1.080281 2.876448 4.058186 4.417590 34 H 5.159951 5.480439 4.171696 2.768436 2.226750 35 H 7.443088 6.928827 6.316725 5.341897 3.790607 36 H 5.964056 4.894537 2.761018 2.186141 2.209845 37 H 9.275508 9.323651 7.023604 5.725048 5.841749 38 H 11.207802 10.977149 8.574230 7.378774 7.371864 39 H 13.433108 12.999468 10.595713 9.473737 9.323075 40 H 12.410248 11.385737 9.264113 8.416712 7.935227 41 H 9.934280 8.985829 6.838241 5.935292 5.485143 42 H 4.143919 2.666088 1.087416 2.175393 2.895816 43 H 3.893048 3.176952 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636849 3.726711 4.044286 3.615651 2.649894 22 C 3.096316 4.133896 4.643013 4.572933 3.880846 23 C 4.720908 5.567089 6.299801 6.603903 6.139707 24 C 4.842329 5.577548 6.000001 6.180771 5.786186 25 C 6.106187 6.669275 6.902902 7.108084 6.858675 26 C 7.185437 7.738218 8.085935 8.398523 8.166564 27 C 8.395188 8.845900 9.060597 9.374186 9.232104 28 C 8.671348 9.023241 9.011981 9.237267 9.179292 29 C 7.811046 8.135650 7.976664 8.089803 8.045887 30 C 6.495205 6.917424 6.853996 6.941769 6.802578 31 C 10.039991 10.321360 10.227116 10.456828 10.465246 32 H 5.615905 6.274321 6.965812 6.538007 5.694151 33 H 5.520063 6.125493 6.004339 4.883140 3.866468 34 H 1.082884 2.109482 3.402504 3.827953 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478975 4.380941 4.358141 3.684002 2.728038 37 H 5.538268 6.326245 7.149086 7.560657 7.142144 38 H 7.237616 7.865375 8.396966 8.771702 8.476565 39 H 9.261918 9.714744 10.001658 10.371909 10.229802 40 H 8.306363 8.542910 8.202856 8.235149 8.266141 41 H 5.936976 6.333069 6.118776 6.072917 5.935534 42 H 4.305255 5.242186 5.253395 4.230483 2.932721 43 H 4.676237 5.872496 6.281185 5.509592 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096937 4.721639 3.025053 2.507420 1.400788 27 C 7.281524 5.973489 4.408038 3.778605 2.421870 28 C 7.448667 6.305939 5.209628 4.268497 2.793600 29 C 6.486126 5.516510 4.953223 3.763932 2.421399 30 C 5.124797 4.130414 3.771739 2.484810 1.400264 31 C 8.829764 7.726979 6.623923 5.706902 4.232016 32 H 6.321306 7.339928 9.052543 9.476333 10.909270 33 H 4.999056 6.449845 8.782955 8.594981 9.769444 34 H 2.969139 3.077019 4.280071 4.703080 6.054300 35 H 4.841395 5.243129 6.652501 6.263853 6.981067 36 H 1.085548 2.129266 4.483625 3.906538 4.937326 37 H 4.931064 3.482312 1.080016 2.211309 2.944223 38 H 6.291849 4.839872 2.725618 2.734130 2.161298 39 H 8.227167 6.869158 5.071901 4.655412 3.406644 40 H 6.949102 6.155189 5.896393 4.634514 3.406246 41 H 4.466441 3.729719 4.035390 2.673208 2.145416 42 H 2.752652 4.145293 6.481075 6.199355 7.341288 43 H 3.076890 4.101362 6.080544 6.111888 7.380163 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926646 13.249839 13.639911 12.770324 11.392990 33 H 11.046696 12.169647 12.156913 11.016209 9.767013 34 H 6.987753 8.268416 8.716419 7.998909 6.666708 35 H 8.113838 8.972489 8.842486 7.824548 6.827680 36 H 6.255969 7.319328 7.302883 6.216865 4.927144 37 H 2.915004 4.248629 5.283828 5.309256 4.310812 38 H 1.084743 2.134020 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599495 9.712788 9.737406 8.652854 7.386911 43 H 8.469130 9.681023 9.932949 9.029732 7.719428 31 32 33 34 35 31 C 0.000000 32 H 15.055168 0.000000 33 H 13.448019 4.165316 0.000000 34 H 10.114869 5.563436 6.090510 0.000000 35 H 9.972483 8.010247 6.995540 4.185516 0.000000 36 H 8.621948 6.890955 4.865848 3.979690 5.081201 37 H 6.626600 9.742623 9.760783 4.969238 7.443510 38 H 4.587935 11.772314 11.255406 6.879466 8.490108 39 H 2.672046 14.060922 13.147991 9.054582 9.897500 40 H 2.673183 13.251737 11.202801 8.614180 7.985199 41 H 4.603185 10.767606 8.885519 6.259269 6.130315 42 H 11.044846 5.193442 2.568809 4.792210 6.214299 43 H 11.292351 4.797411 3.536030 4.764028 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605449 2.255830 0.000000 39 H 8.318921 4.703380 2.462612 0.000000 40 H 6.540196 6.331041 4.957273 4.297940 0.000000 41 H 4.123375 4.781258 4.293427 4.957438 2.486198 42 H 2.492685 7.489865 8.827383 10.679837 8.921200 43 H 3.226471 6.963455 8.497877 10.548365 9.471148 41 42 43 41 H 0.000000 42 H 6.571029 0.000000 43 H 7.095808 1.782416 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): 0.3255870 0.0636694 0.0617263 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 2864.6317768124 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000022 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3279. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2236 2145. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3279. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3109 2952. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 3 cycles NFock= 3 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 0.000001626 -0.000000473 -0.000000027 2 9 -0.000000613 -0.000002214 0.000000407 3 9 -0.000001776 0.000001334 -0.000000142 4 8 0.000001139 0.000000754 -0.000000173 5 1 0.000001226 0.000000896 -0.000000234 6 7 -0.000000549 0.000002423 -0.000000346 7 7 0.000000570 0.000001731 -0.000000347 8 7 -0.000000068 0.000002167 -0.000000308 9 7 0.000000177 -0.000000159 0.000000004 10 7 -0.000000262 -0.000002098 0.000000371 11 6 0.000000289 0.000001992 -0.000000359 12 6 -0.000000772 0.000002549 -0.000000424 13 6 -0.000000007 0.000002049 -0.000000331 14 6 0.000000243 0.000001030 -0.000000196 15 6 -0.000000500 0.000000203 0.000000009 16 6 -0.000000268 -0.000000696 0.000000111 17 6 -0.000000917 -0.000001310 0.000000265 18 6 -0.000001855 -0.000001206 0.000000315 19 6 -0.000002260 -0.000000257 0.000000148 20 6 -0.000001546 0.000000464 0.000000028 21 6 -0.000000069 0.000000658 -0.000000109 22 6 0.000000518 0.000000095 0.000000025 23 6 0.000001685 -0.000000942 0.000000067 24 6 0.000000897 -0.000000679 0.000000019 25 6 0.000000638 -0.000000999 0.000000130 26 6 0.000001267 -0.000001481 0.000000216 27 6 0.000001089 -0.000001561 0.000000278 28 6 0.000000148 -0.000001528 0.000000340 29 6 -0.000000573 -0.000001213 0.000000373 30 6 -0.000000258 -0.000000785 0.000000194 31 6 0.000000000 -0.000001988 0.000000035 32 1 0.000000678 0.000001773 -0.000000327 33 1 -0.000001408 0.000002875 -0.000000393 34 1 0.000000524 -0.000000889 0.000000111 35 1 -0.000002287 -0.000001794 0.000000424 36 1 -0.000000594 0.000001081 -0.000000145 37 1 0.000002282 -0.000001370 0.000000107 38 1 0.000001998 -0.000001622 0.000000132 39 1 0.000001594 -0.000002114 0.000000209 40 1 -0.000001190 -0.000001008 0.000000210 41 1 -0.000000770 -0.000000474 0.000000124 42 1 -0.000000656 0.000002310 -0.000000346 43 1 0.000000608 0.000002477 -0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002875 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 0.000000302 RMS 0.000000050 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 18 113 DE= -9.09D-11 DEPred=-2.13D-11 R= 4.27D+00 Trust test= 4.27D+00 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00202 0.00241 0.00403 0.01057 0.01131 Eigenvalues --- 0.01329 0.01539 0.01598 0.01750 0.01796 Eigenvalues --- 0.01812 0.01895 0.01913 0.02045 0.02087 Eigenvalues --- 0.02100 0.02146 0.02152 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02367 0.02409 Eigenvalues --- 0.02512 0.02523 0.02564 0.02592 0.02648 Eigenvalues --- 0.03194 0.03424 0.04707 0.05312 0.05715 Eigenvalues --- 0.05891 0.06145 0.06519 0.07082 0.07665 Eigenvalues --- 0.08195 0.09135 0.09179 0.11104 0.12746 Eigenvalues --- 0.13064 0.13974 0.15781 0.15892 0.15964 Eigenvalues --- 0.15996 0.16007 0.16008 0.16055 0.16145 Eigenvalues --- 0.16690 0.17425 0.17939 0.20523 0.21063 Eigenvalues --- 0.21986 0.22252 0.22802 0.22921 0.23529 Eigenvalues --- 0.23832 0.24034 0.24374 0.24615 0.24994 Eigenvalues --- 0.25030 0.25384 0.25966 0.26341 0.28134 Eigenvalues --- 0.29379 0.29878 0.30916 0.31583 0.32948 Eigenvalues --- 0.33197 0.33476 0.34386 0.34478 0.34901 Eigenvalues --- 0.35039 0.35154 0.35269 0.35306 0.35403 Eigenvalues --- 0.35433 0.35510 0.35586 0.35719 0.35906 Eigenvalues --- 0.35966 0.36375 0.37218 0.40123 0.42164 Eigenvalues --- 0.42500 0.43482 0.45799 0.46028 0.46398 Eigenvalues --- 0.46803 0.47778 0.48384 0.48987 0.49416 Eigenvalues --- 0.50373 0.51158 0.52183 0.52309 0.53718 Eigenvalues --- 0.54765 0.55946 0.56994 0.58883 0.61745 Eigenvalues --- 0.65097 0.67279 1.30054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-5.78668655D-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= 2.02034353D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 -0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 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2.58511 R35 2.04093 0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 -0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 -0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 -0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 -0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 -0.00000 0.00000 0.00000 0.00000 1.90259 A18 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01183 A23 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 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0.00000 0.00000 -0.00599 D96 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12770 0.00000 0.00000 0.00001 0.00001 3.12770 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.817190D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582907 5.331200 7.264148 2 9 0 -1.126012 7.964895 3.820242 3 9 0 3.877069 9.621370 3.832029 4 8 0 3.100077 5.639933 4.899425 5 1 0 3.275091 5.388972 3.970583 6 7 0 5.296563 7.400558 0.961289 7 7 0 4.416029 5.999748 2.488757 8 7 0 4.967720 7.072066 3.097029 9 7 0 2.037250 7.549119 8.475042 10 7 0 -0.334690 9.377317 15.478918 11 6 0 4.635399 6.244796 1.209161 12 6 0 5.483610 7.895717 2.170852 13 6 0 4.926132 7.189534 4.545747 14 6 0 3.519085 6.945290 5.055736 15 6 0 2.407023 8.020741 4.910693 16 6 0 1.047490 7.532776 4.565277 17 6 0 0.103301 8.392293 4.139271 18 6 0 0.339734 9.824171 4.264409 19 6 0 1.628837 10.191332 4.201987 20 6 0 2.656108 9.361243 4.347039 21 6 0 3.043500 7.598263 6.287083 22 6 0 2.260656 6.935971 7.350810 23 6 0 0.956806 5.544705 8.846194 24 6 0 1.298780 6.773332 9.341066 25 6 0 0.947368 7.316160 10.666788 26 6 0 0.338552 6.517227 11.643138 27 6 0 0.005116 7.043010 12.881062 28 6 0 0.283824 8.385921 13.160686 29 6 0 0.897066 9.192509 12.196480 30 6 0 1.225123 8.656911 10.960012 31 6 0 -0.058795 8.935572 14.445029 32 1 0 4.306302 5.565842 0.436144 33 1 0 5.967374 8.828065 2.423253 34 1 0 0.817143 6.480063 4.671921 35 1 0 -0.478115 10.459446 4.598619 36 1 0 3.666278 8.391702 6.688355 37 1 0 0.375640 4.764104 9.314532 38 1 0 0.129688 5.471910 11.442256 39 1 0 -0.465093 6.421881 13.635027 40 1 0 1.111205 10.231497 12.420779 41 1 0 1.700137 9.271247 10.204417 42 1 0 5.297139 8.175421 4.815661 43 1 0 5.570585 6.422173 4.984054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112248 0.000000 3 F 5.953838 5.270186 0.000000 4 O 2.826489 4.942662 4.194626 0.000000 5 H 3.703295 5.101733 4.277239 0.977936 0.000000 6 N 7.602600 7.052769 3.897194 4.840791 4.145924 7 N 5.592664 6.029002 3.900129 2.769930 1.967383 8 N 5.643798 6.201109 2.868571 2.964410 2.541830 9 N 2.567461 5.643249 5.407100 4.190421 5.146711 10 N 9.355783 11.770550 12.387433 11.734195 12.703511 11 C 6.842166 6.555176 4.342322 4.042415 3.195047 12 C 6.908972 6.812663 2.884157 4.267892 3.794781 13 C 4.692575 6.144590 2.742947 2.420914 2.509736 14 C 3.351292 4.913549 2.964290 1.379840 1.912908 15 C 3.667635 3.697910 2.426224 2.479656 2.926355 16 C 3.523850 2.337929 3.592547 2.812049 3.148295 17 C 4.617833 1.340022 3.980748 4.139322 4.371344 18 C 5.543528 2.408859 3.569429 5.052779 5.326692 19 C 5.744547 3.562575 2.348675 4.833859 5.081964 20 C 5.089453 4.065924 1.350424 3.788190 4.037796 21 C 2.868373 4.858452 3.288631 2.400803 3.209482 22 C 1.744174 4.999311 4.712323 2.897177 3.853339 23 C 1.714776 5.954464 7.091473 4.492179 5.400952 24 C 2.544417 6.146457 6.716278 4.925184 5.887643 25 C 3.990230 7.182963 7.785312 6.380155 7.346531 26 C 4.704320 8.089400 9.119771 7.339845 8.292425 27 C 6.080249 9.177569 10.174721 8.674903 9.634584 28 C 6.766690 9.455622 10.072814 9.149872 10.118664 29 C 6.301427 8.704094 8.889791 8.409582 9.369487 30 C 4.984754 7.548711 7.666234 7.024837 7.983353 31 C 8.200715 10.722279 11.340067 10.581034 11.550203 32 H 7.354834 6.835028 5.306937 4.623996 3.686047 33 H 7.408500 7.280986 2.642604 4.951464 4.633571 34 H 2.936992 2.589582 4.465017 2.443228 2.779184 35 H 6.136103 2.692290 4.500851 6.010128 6.339613 36 H 3.746817 5.601274 3.116908 3.330628 4.068869 37 H 2.446051 6.533547 8.118552 5.261446 6.111879 38 H 4.425859 8.117072 9.443328 7.187495 8.107178 39 H 6.780264 9.957294 11.188828 9.467451 10.414286 40 H 7.129253 9.171252 9.043721 9.033761 9.976886 41 H 4.917610 7.102912 6.743067 6.579454 7.510874 42 H 5.280170 6.503233 2.252754 3.356008 3.545015 43 H 4.721295 6.969854 3.798687 2.592773 2.713655 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191561 6.625311 6.143147 0.000000 10 N 15.696501 14.238033 13.665318 7.617262 0.000000 11 C 1.354387 1.321188 2.087788 7.825897 15.431800 12 C 1.320307 2.198975 1.342515 7.193076 14.599739 13 C 3.609721 2.430432 1.454067 4.890225 12.328701 14 C 4.486780 2.878878 2.439498 3.775195 11.375810 15 C 4.932733 3.739824 3.278190 3.614380 11.002030 16 C 5.573225 4.243720 4.211438 4.033132 11.154385 17 C 6.168718 5.200778 5.147023 4.821826 11.390772 18 C 6.430759 5.864753 5.509548 5.078075 11.243653 19 C 5.634071 5.317233 4.700946 5.040544 11.475505 20 C 4.720126 4.224947 3.485169 4.550515 11.526659 21 C 5.786144 4.343543 3.762440 2.408758 9.953242 22 C 7.089327 5.400158 5.043945 1.299907 8.874802 23 C 9.189636 7.251916 7.174480 2.307116 7.768519 24 C 9.305716 7.567682 7.248336 1.377382 6.864560 25 C 10.635758 8.980242 8.574618 2.458834 5.389678 26 C 11.809489 10.034754 9.735144 3.739947 4.831830 27 C 13.046388 11.337748 10.970669 4.878394 3.509033 28 C 13.225875 11.690124 11.177759 5.072475 2.596079 29 C 12.198204 10.808178 10.191493 4.224909 3.510808 30 C 10.868740 9.434223 8.851287 2.839337 4.834512 31 C 14.589290 13.099448 12.550523 6.477376 1.157662 32 H 2.150017 2.100841 3.128337 8.585212 16.197259 33 H 2.150605 3.226506 2.129979 7.328419 14.507517 34 H 5.889084 4.236613 4.478621 4.134642 11.247754 35 H 7.478895 6.949321 6.586823 5.461110 10.934920 36 H 6.036512 4.890827 4.041387 2.560455 9.708408 37 H 10.047042 8.027625 8.066675 3.349926 7.732138 38 H 11.843435 9.940647 9.778030 4.093648 5.635822 39 H 13.956293 12.175503 11.873820 5.844470 3.485906 40 H 12.524031 11.290466 10.572939 4.860201 3.488904 41 H 10.093026 8.809664 8.125791 2.463759 5.654390 42 H 3.931488 3.305206 2.068721 4.940667 12.118873 43 H 4.149092 2.781717 2.084867 5.093276 12.399489 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539607 0.000000 14 C 4.066078 3.617351 1.516419 0.000000 15 C 4.671293 4.121619 2.677686 1.553806 0.000000 16 C 5.078927 5.054123 3.893849 2.587368 1.485177 17 C 5.808374 5.750565 4.987139 3.821166 2.457698 18 C 6.371751 5.878893 5.296745 4.361471 2.818462 19 C 5.794098 4.924900 4.472261 3.852105 2.412323 20 C 4.845215 3.857243 3.147827 2.661543 1.475363 21 C 5.491021 4.794369 2.596847 1.472674 1.574180 22 C 6.620951 6.175801 3.877814 2.617460 2.674383 23 C 8.505672 8.401155 6.079050 4.784818 4.870529 24 C 8.805695 8.377621 6.027105 4.829428 4.734178 25 C 10.207650 9.648540 7.301626 6.183460 5.979939 26 C 11.287382 10.867201 8.477667 7.327543 7.201732 27 C 12.582128 12.060249 9.680668 8.578650 8.381641 28 C 12.898045 12.167766 9.858983 8.844916 8.526648 29 C 11.974362 11.100959 8.875754 7.931910 7.532311 30 C 10.607893 9.796095 7.549402 6.561432 6.196440 31 C 14.299089 13.507590 11.220247 10.243108 9.890437 32 H 1.080202 3.134259 4.461995 4.885000 5.445674 33 H 3.149835 1.080281 2.876447 4.058192 4.417604 34 H 5.159955 5.480451 4.171697 2.768437 2.226750 35 H 7.443099 6.928847 6.316725 5.341896 3.790606 36 H 5.964056 4.894541 2.761016 2.186141 2.209845 37 H 9.275508 9.323654 7.023603 5.725047 5.841747 38 H 11.207811 10.977170 8.574261 7.378787 7.371846 39 H 13.433113 12.999483 10.595735 9.473746 9.323058 40 H 12.410242 11.385728 9.264089 8.416703 7.935237 41 H 9.934275 8.985818 6.838211 5.935281 5.485160 42 H 4.143918 2.666088 1.087416 2.175392 2.895812 43 H 3.893052 3.176949 1.093744 2.118359 3.545268 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417009 1.456651 0.000000 19 C 2.745517 2.359604 1.341823 0.000000 20 C 2.445112 2.738404 2.363625 1.328674 0.000000 21 C 2.636847 3.726708 4.044283 3.615647 2.649895 22 C 3.096312 4.133889 4.643007 4.572927 3.880847 23 C 4.720900 5.567077 6.299790 6.603894 6.139706 24 C 4.842320 5.577533 5.999986 6.180760 5.786185 25 C 6.106176 6.669257 6.902883 7.108071 6.858673 26 C 7.185405 7.738167 8.085883 8.398488 8.166551 27 C 8.395159 8.845852 9.060547 9.374152 9.232091 28 C 8.671338 9.023222 9.011960 9.237253 9.179290 29 C 7.811057 8.135663 7.976676 8.089812 8.045896 30 C 6.495220 6.917443 6.854014 6.941782 6.802590 31 C 10.039981 10.321340 10.227094 10.456813 10.465243 32 H 5.615908 6.274329 6.965819 6.538008 5.694146 33 H 5.520081 6.125518 6.004367 4.883165 3.866485 34 H 1.082884 2.109481 3.402505 3.827950 3.433444 35 H 3.300603 2.195942 1.088185 2.160659 3.330571 36 H 3.478974 4.380939 4.358139 3.684000 2.728042 37 H 5.538263 6.326235 7.149077 7.560649 7.142144 38 H 7.237567 7.865298 8.396891 8.771652 8.476545 39 H 9.261877 9.714678 10.001590 10.371863 10.229783 40 H 8.306387 8.542945 8.202893 8.235174 8.266157 41 H 5.937014 6.333122 6.118833 6.072957 5.935560 42 H 4.305252 5.242184 5.253391 4.230477 2.932716 43 H 4.676238 5.872498 6.281185 5.509589 4.187851 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096942 4.721642 3.025050 2.507421 1.400789 27 C 7.281527 5.973491 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209630 4.268498 2.793600 29 C 6.486122 5.516508 4.953227 3.763932 2.421399 30 C 5.124792 4.130412 3.771743 2.484811 1.400264 31 C 8.829763 7.726978 6.623925 5.706902 4.232016 32 H 6.321305 7.339927 9.052542 9.476331 10.909268 33 H 4.999063 6.449852 8.782961 8.594989 9.769452 34 H 2.969139 3.077016 4.280064 4.703072 6.054291 35 H 4.841390 5.243119 6.652486 6.263832 6.981041 36 H 1.085548 2.129266 4.483625 3.906539 4.937327 37 H 4.931063 3.482312 1.080016 2.211309 2.944225 38 H 6.291859 4.839879 2.725612 2.734131 2.161298 39 H 8.227173 6.869161 5.071898 4.655412 3.406644 40 H 6.949094 6.155185 5.896398 4.634514 3.406246 41 H 4.466431 3.729714 4.035396 2.673208 2.145416 42 H 2.752650 4.145292 6.481076 6.199356 7.341289 43 H 3.076887 4.101361 6.080546 6.111889 7.380164 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722482 2.455986 1.438417 2.456758 3.724438 32 H 11.926646 13.249838 13.639910 12.770322 11.392988 33 H 11.046713 12.169663 12.156919 11.016207 9.767010 34 H 6.987724 8.268390 8.716412 7.998921 6.666724 35 H 8.113771 8.972425 8.842457 7.824561 6.827700 36 H 6.255980 7.319337 7.302883 6.216854 4.927132 37 H 2.914999 4.248628 5.283833 5.309264 4.310821 38 H 1.084742 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149288 1.083499 42 H 8.599513 9.712803 9.737406 8.652838 7.386894 43 H 8.469156 9.681044 9.932948 9.029709 7.719403 31 32 33 34 35 31 C 0.000000 32 H 15.055166 0.000000 33 H 13.448024 4.165316 0.000000 34 H 10.114862 5.563438 6.090525 0.000000 35 H 9.972453 8.010256 6.995567 4.185517 0.000000 36 H 8.621946 6.890954 4.865855 3.979690 5.081196 37 H 6.626604 9.742621 9.760788 4.969233 7.443497 38 H 4.587933 11.772316 11.255432 6.879418 8.490012 39 H 2.672045 14.060922 13.148012 9.054544 9.897412 40 H 2.673183 13.251734 11.202791 8.614205 7.985242 41 H 4.603184 10.767604 8.885507 6.259305 6.130382 42 H 11.044844 5.193441 2.568808 4.792208 6.214293 43 H 11.292349 4.797416 3.536023 4.764031 7.282507 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605470 2.255813 0.000000 39 H 8.318934 4.703374 2.462611 0.000000 40 H 6.540178 6.331051 4.957273 4.297940 0.000000 41 H 4.123349 4.781268 4.293427 4.957437 2.486198 42 H 2.492682 7.489865 8.827416 10.679861 8.921172 43 H 3.226464 6.963454 8.497926 10.548400 9.471109 41 42 43 41 H 0.000000 42 H 6.570993 0.000000 43 H 7.095759 1.782416 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): 0.3255871 0.0636694 0.0617263 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 2864.6319091874 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000055 -0.000042 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 619. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2078 304. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 619. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2268 212. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 4 cycles NFock= 4 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 0.000001576 -0.000000346 -0.000000033 2 9 -0.000000738 -0.000002270 0.000000359 3 9 -0.000001885 0.000001324 -0.000000027 4 8 0.000001109 0.000000826 -0.000000161 5 1 0.000001238 0.000000858 -0.000000279 6 7 -0.000000399 0.000002450 -0.000000421 7 7 0.000000610 0.000001788 -0.000000375 8 7 -0.000000044 0.000002135 -0.000000348 9 7 0.000000209 -0.000000314 -0.000000038 10 7 -0.000000258 -0.000002126 0.000000291 11 6 0.000000108 0.000001838 -0.000000129 12 6 -0.000000893 0.000002573 -0.000000238 13 6 -0.000000026 0.000002021 -0.000000412 14 6 0.000000351 0.000001257 -0.000000244 15 6 -0.000000554 0.000000134 -0.000000270 16 6 -0.000000291 -0.000000661 0.000000151 17 6 -0.000000828 -0.000001286 0.000000354 18 6 -0.000001808 -0.000001583 0.000000304 19 6 -0.000001957 0.000000128 0.000000015 20 6 -0.000001641 0.000000307 0.000000085 21 6 -0.000000111 0.000000509 0.000000146 22 6 0.000000622 0.000000132 -0.000000095 23 6 0.000001783 -0.000000797 0.000000048 24 6 0.000000735 -0.000000731 0.000000185 25 6 0.000000640 -0.000000985 0.000000196 26 6 0.000001437 -0.000001368 -0.000000024 27 6 0.000001138 -0.000001719 0.000000269 28 6 0.000000171 -0.000001736 0.000000094 29 6 -0.000000537 -0.000001039 0.000000176 30 6 -0.000000346 -0.000001061 0.000000050 31 6 -0.000000138 -0.000001724 0.000000649 32 1 0.000000696 0.000001779 -0.000000429 33 1 -0.000001421 0.000002933 -0.000000416 34 1 0.000000528 -0.000000876 0.000000099 35 1 -0.000002368 -0.000001690 0.000000467 36 1 -0.000000580 0.000001161 -0.000000167 37 1 0.000002265 -0.000001395 0.000000144 38 1 0.000002067 -0.000001677 0.000000185 39 1 0.000001630 -0.000002157 0.000000313 40 1 -0.000001257 -0.000000906 0.000000236 41 1 -0.000000829 -0.000000411 0.000000081 42 1 -0.000000633 0.000002291 -0.000000335 43 1 0.000000631 0.000002417 -0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002933 RMS 0.000001107 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 0.000000073 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 18 114 DE= 7.14D-11 DEPred=-2.82D-11 R=-2.53D+00 Trust test=-2.53D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00142 0.00258 0.00421 0.01072 0.01140 Eigenvalues --- 0.01349 0.01539 0.01599 0.01760 0.01796 Eigenvalues --- 0.01812 0.01901 0.01913 0.02050 0.02087 Eigenvalues --- 0.02100 0.02146 0.02152 0.02183 0.02191 Eigenvalues --- 0.02205 0.02218 0.02253 0.02368 0.02415 Eigenvalues --- 0.02511 0.02523 0.02564 0.02591 0.02648 Eigenvalues --- 0.03188 0.03460 0.04696 0.05307 0.05717 Eigenvalues --- 0.05875 0.06267 0.06513 0.07088 0.07632 Eigenvalues --- 0.08201 0.09134 0.09199 0.11198 0.12746 Eigenvalues --- 0.13078 0.14343 0.15782 0.15895 0.15964 Eigenvalues --- 0.15997 0.16007 0.16008 0.16069 0.16146 Eigenvalues --- 0.16694 0.17426 0.17950 0.20523 0.21094 Eigenvalues --- 0.21990 0.22286 0.22877 0.22929 0.23539 Eigenvalues --- 0.23833 0.24041 0.24374 0.24616 0.25001 Eigenvalues --- 0.25032 0.25402 0.25969 0.26356 0.28251 Eigenvalues --- 0.29431 0.29921 0.30941 0.31648 0.32999 Eigenvalues --- 0.33240 0.33513 0.34390 0.34475 0.34903 Eigenvalues --- 0.35042 0.35154 0.35268 0.35306 0.35402 Eigenvalues --- 0.35433 0.35514 0.35587 0.35719 0.35907 Eigenvalues --- 0.35965 0.36380 0.37325 0.40326 0.42234 Eigenvalues --- 0.42504 0.43523 0.45799 0.46062 0.46475 Eigenvalues --- 0.46839 0.47791 0.48364 0.49027 0.49674 Eigenvalues --- 0.50455 0.51218 0.52161 0.52333 0.53765 Eigenvalues --- 0.54778 0.55921 0.57047 0.58916 0.61865 Eigenvalues --- 0.65169 0.67255 1.30117 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.06195280D-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: 0.43005 0.56995 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 -0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 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D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 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 0.000022 0.000004 NO Predicted change in Energy=-3.611522D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582893 5.331205 7.264144 2 9 0 -1.126005 7.964913 3.820229 3 9 0 3.877084 9.621370 3.832044 4 8 0 3.100068 5.639934 4.899423 5 1 0 3.275083 5.388971 3.970582 6 7 0 5.296560 7.400555 0.961292 7 7 0 4.416027 5.999742 2.488758 8 7 0 4.967719 7.072059 3.097031 9 7 0 2.037249 7.549118 8.475043 10 7 0 -0.334689 9.377312 15.478921 11 6 0 4.635396 6.244792 1.209162 12 6 0 5.483607 7.895712 2.170855 13 6 0 4.926131 7.189524 4.545749 14 6 0 3.519083 6.945288 5.055737 15 6 0 2.407026 8.020743 4.910692 16 6 0 1.047492 7.532785 4.565272 17 6 0 0.103308 8.392306 4.139263 18 6 0 0.339747 9.824182 4.264402 19 6 0 1.628852 10.191340 4.201985 20 6 0 2.656118 9.361246 4.347042 21 6 0 3.043499 7.598261 6.287084 22 6 0 2.260651 6.935972 7.350810 23 6 0 0.956795 5.544709 8.846191 24 6 0 1.298775 6.773333 9.341066 25 6 0 0.947367 7.316160 10.666789 26 6 0 0.338587 6.517215 11.643152 27 6 0 0.005152 7.042998 12.881077 28 6 0 0.283824 8.385918 13.160688 29 6 0 0.897031 9.192517 12.196469 30 6 0 1.225088 8.656920 10.960001 31 6 0 -0.058794 8.935568 14.445032 32 1 0 4.306300 5.565840 0.436144 33 1 0 5.967371 8.828060 2.423258 34 1 0 0.817140 6.480073 4.671916 35 1 0 -0.478101 10.459460 4.598607 36 1 0 3.666279 8.391698 6.688356 37 1 0 0.375622 4.764111 9.314528 38 1 0 0.129754 5.471890 11.442281 39 1 0 -0.465029 6.421859 13.635052 40 1 0 1.111143 10.231513 12.420758 41 1 0 1.700074 9.271264 10.204395 42 1 0 5.297145 8.175407 4.815666 43 1 0 5.570579 6.422157 4.984054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112251 0.000000 3 F 5.953834 5.270189 0.000000 4 O 2.826489 4.942659 4.194626 0.000000 5 H 3.703295 5.101731 4.277242 0.977936 0.000000 6 N 7.602597 7.052756 3.897198 4.840790 4.145922 7 N 5.592665 6.028999 3.900137 2.769931 1.967383 8 N 5.643798 6.201103 2.868574 2.964409 2.541829 9 N 2.567461 5.643257 5.407093 4.190421 5.146711 10 N 9.355782 11.770563 12.387426 11.734195 12.703511 11 C 6.842166 6.555168 4.342330 4.042415 3.195047 12 C 6.908970 6.812650 2.884157 4.267890 3.794779 13 C 4.692575 6.144588 2.742946 2.420914 2.509735 14 C 3.351292 4.913548 2.964289 1.379840 1.912909 15 C 3.667635 3.697909 2.426224 2.479655 2.926356 16 C 3.523850 2.337929 3.592549 2.812047 3.148294 17 C 4.617835 1.340022 3.980750 4.139320 4.371342 18 C 5.543529 2.408859 3.569429 5.052777 5.326690 19 C 5.744550 3.562576 2.348675 4.833860 5.081966 20 C 5.089453 4.065924 1.350424 3.788189 4.037797 21 C 2.868373 4.858454 3.288625 2.400802 3.209482 22 C 1.744174 4.999316 4.712317 2.897176 3.853339 23 C 1.714776 5.954473 7.091468 4.492178 5.400952 24 C 2.544417 6.146468 6.716272 4.925184 5.887643 25 C 3.990230 7.182976 7.785305 6.380154 7.346530 26 C 4.704320 8.089437 9.119766 7.339842 8.292422 27 C 6.080249 9.177604 10.174716 8.674900 9.634582 28 C 6.766689 9.455635 10.072807 9.149871 10.118664 29 C 6.301426 8.704085 8.889783 8.409584 9.369488 30 C 4.984753 7.548699 7.666225 7.024839 7.983354 31 C 8.200715 10.722293 11.340060 10.581033 11.550203 32 H 7.354834 6.835021 5.306947 4.623997 3.686047 33 H 7.408497 7.280970 2.642597 4.951461 4.633569 34 H 2.936992 2.589582 4.465019 2.443226 2.779183 35 H 6.136106 2.692289 4.500851 6.010127 6.339611 36 H 3.746818 5.601275 3.116898 3.330628 4.068870 37 H 2.446052 6.533555 8.118548 5.261446 6.111880 38 H 4.425859 8.117128 9.443324 7.187488 8.107173 39 H 6.780264 9.957342 11.188824 9.467446 10.414282 40 H 7.129252 9.171227 9.043711 9.033764 9.976889 41 H 4.917609 7.102877 6.743056 6.579459 7.510878 42 H 5.280170 6.503235 2.252752 3.356008 3.545015 43 H 4.721295 6.969851 3.798686 2.592771 2.713651 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191559 6.625312 6.143147 0.000000 10 N 15.696499 14.238034 13.665318 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825897 15.431800 12 C 1.320307 2.198975 1.342515 7.193073 14.599737 13 C 3.609721 2.430432 1.454067 4.890225 12.328702 14 C 4.486778 2.878880 2.439497 3.775194 11.375810 15 C 4.932729 3.739826 3.278188 3.614382 11.002033 16 C 5.573217 4.243720 4.211434 4.033137 11.154391 17 C 6.168707 5.200776 5.147018 4.821833 11.390782 18 C 6.430747 5.864751 5.509542 5.078083 11.243665 19 C 5.634063 5.317235 4.700944 5.040550 11.475514 20 C 4.720122 4.224950 3.485169 4.550515 11.526660 21 C 5.786142 4.343545 3.762439 2.408758 9.953242 22 C 7.089325 5.400159 5.043944 1.299907 8.874803 23 C 9.189634 7.251917 7.174479 2.307116 7.768518 24 C 9.305714 7.567683 7.248334 1.377382 6.864560 25 C 10.635755 8.980242 8.574617 2.458834 5.389678 26 C 11.809484 10.034751 9.735137 3.739945 4.831830 27 C 13.046384 11.337746 10.970664 4.878392 3.509033 28 C 13.225873 11.690125 11.177758 5.072475 2.596079 29 C 12.198205 10.808182 10.191497 4.224911 3.510808 30 C 10.868741 9.434227 8.851292 2.839339 4.834512 31 C 14.589288 13.099450 12.550523 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585213 16.197260 33 H 2.150605 3.226506 2.129980 7.328414 14.507514 34 H 5.889077 4.236613 4.478618 4.134646 11.247758 35 H 7.478882 6.949319 6.586818 5.461120 10.934937 36 H 6.036510 4.890828 4.041387 2.560454 9.708409 37 H 10.047040 8.027626 8.066675 3.349926 7.732135 38 H 11.843427 9.940640 9.778018 4.093643 5.635823 39 H 13.956288 12.175499 11.873811 5.844468 3.485906 40 H 12.524033 11.290472 10.572947 4.860204 3.488904 41 H 10.093029 8.809672 8.125800 2.463764 5.654390 42 H 3.931489 3.305207 2.068721 4.940668 12.118875 43 H 4.149092 2.781713 2.084866 5.093277 12.399491 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617348 1.516418 0.000000 15 C 4.671292 4.121613 2.677686 1.553806 0.000000 16 C 5.078923 5.054114 3.893848 2.587368 1.485177 17 C 5.808367 5.750553 4.987138 3.821165 2.457697 18 C 6.371744 5.878880 5.296745 4.361470 2.818461 19 C 5.794095 4.924890 4.472262 3.852106 2.412325 20 C 4.845216 3.857237 3.147828 2.661543 1.475363 21 C 5.491021 4.794366 2.596848 1.472674 1.574180 22 C 6.620950 6.175798 3.877814 2.617460 2.674384 23 C 8.505671 8.401152 6.079050 4.784818 4.870530 24 C 8.805694 8.377618 6.027104 4.829428 4.734180 25 C 10.207649 9.648537 7.301626 6.183460 5.979941 26 C 11.287379 10.867193 8.477658 7.327539 7.201739 27 C 12.582126 12.060242 9.680661 8.578647 8.381647 28 C 12.898045 12.167763 9.858983 8.844916 8.526650 29 C 11.974363 11.100961 8.875762 7.931913 7.532309 30 C 10.607894 9.796097 7.549411 6.561435 6.196437 31 C 14.299089 13.507588 11.220247 10.243108 9.890440 32 H 1.080202 3.134259 4.461995 4.885001 5.445675 33 H 3.149835 1.080281 2.876447 4.058188 4.417595 34 H 5.159952 5.480444 4.171697 2.768436 2.226750 35 H 7.443092 6.928835 6.316725 5.341897 3.790606 36 H 5.964056 4.894538 2.761018 2.186141 2.209845 37 H 9.275508 9.323652 7.023604 5.725048 5.841748 38 H 11.207806 10.977158 8.574243 7.378779 7.371856 39 H 13.433110 12.999474 10.595723 9.473741 9.323067 40 H 12.410245 11.385733 9.264103 8.416708 7.935232 41 H 9.934278 8.985824 6.838228 5.935287 5.485150 42 H 4.143919 2.666088 1.087416 2.175393 2.895815 43 H 3.893049 3.176951 1.093744 2.118359 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745519 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328674 0.000000 21 C 2.636848 3.726710 4.044285 3.615650 2.649894 22 C 3.096314 4.133893 4.643010 4.572930 3.880846 23 C 4.720905 5.567084 6.299796 6.603900 6.139706 24 C 4.842325 5.577542 5.999994 6.180767 5.786185 25 C 6.106182 6.669267 6.902894 7.108078 6.858674 26 C 7.185423 7.738196 8.085913 8.398508 8.166558 27 C 8.395175 8.845879 9.060575 9.374172 9.232098 28 C 8.671343 9.023233 9.011972 9.237262 9.179291 29 C 7.811051 8.135656 7.976670 8.089807 8.045891 30 C 6.495212 6.917433 6.854004 6.941776 6.802583 31 C 10.039986 10.321351 10.227106 10.456822 10.465244 32 H 5.615906 6.274324 6.965815 6.538007 5.694149 33 H 5.520070 6.125503 6.004350 4.883150 3.866475 34 H 1.082884 2.109482 3.402505 3.827952 3.433445 35 H 3.300602 2.195942 1.088186 2.160659 3.330569 36 H 3.478975 4.380940 4.358139 3.684001 2.728039 37 H 5.538266 6.326241 7.149082 7.560654 7.142144 38 H 7.237595 7.865342 8.396933 8.771681 8.476556 39 H 9.261900 9.714715 10.001628 10.371889 10.229794 40 H 8.306374 8.542925 8.202873 8.235160 8.266148 41 H 5.936993 6.333093 6.118802 6.072935 5.935545 42 H 4.305254 5.242186 5.253394 4.230481 2.932719 43 H 4.676237 5.872497 6.281185 5.509591 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096939 4.721640 3.025052 2.507421 1.400788 27 C 7.281525 5.973490 4.408037 3.778605 2.421870 28 C 7.448666 6.305939 5.209629 4.268497 2.793600 29 C 6.486124 5.516509 4.953225 3.763932 2.421399 30 C 5.124795 4.130413 3.771741 2.484810 1.400264 31 C 8.829763 7.726979 6.623924 5.706902 4.232016 32 H 6.321306 7.339928 9.052543 9.476332 10.909269 33 H 4.999058 6.449848 8.782957 8.594984 9.769447 34 H 2.969139 3.077018 4.280068 4.703077 6.054296 35 H 4.841393 5.243125 6.652494 6.263844 6.981055 36 H 1.085548 2.129266 4.483625 3.906538 4.937326 37 H 4.931063 3.482312 1.080016 2.211309 2.944224 38 H 6.291853 4.839875 2.725615 2.734130 2.161298 39 H 8.227170 6.869159 5.071899 4.655412 3.406643 40 H 6.949098 6.155188 5.896395 4.634514 3.406246 41 H 4.466436 3.729717 4.035393 2.673208 2.145416 42 H 2.752651 4.145292 6.481076 6.199356 7.341289 43 H 3.076889 4.101362 6.080545 6.111889 7.380164 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722482 2.455987 1.438417 2.456758 3.724438 32 H 11.926646 13.249838 13.639911 12.770323 11.392989 33 H 11.046703 12.169654 12.156915 11.016208 9.767012 34 H 6.987741 8.268405 8.716416 7.998915 6.666715 35 H 8.113809 8.972461 8.842474 7.824554 6.827689 36 H 6.255974 7.319332 7.302883 6.216860 4.927139 37 H 2.915002 4.248628 5.283830 5.309259 4.310816 38 H 1.084743 2.134020 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395477 2.149288 1.083499 42 H 8.599503 9.712795 9.737406 8.652847 7.386904 43 H 8.469142 9.681033 9.932949 9.029723 7.719418 31 32 33 34 35 31 C 0.000000 32 H 15.055167 0.000000 33 H 13.448021 4.165316 0.000000 34 H 10.114866 5.563437 6.090516 0.000000 35 H 9.972470 8.010250 6.995550 4.185517 0.000000 36 H 8.621947 6.890955 4.865851 3.979690 5.081199 37 H 6.626602 9.742623 9.760785 4.969236 7.443504 38 H 4.587934 11.772315 11.255417 6.879445 8.490066 39 H 2.672046 14.060922 13.148000 9.054565 9.897461 40 H 2.673183 13.251736 11.202796 8.614191 7.985218 41 H 4.603185 10.767605 8.885513 6.259285 6.130345 42 H 11.044845 5.193441 2.568808 4.792209 6.214297 43 H 11.292351 4.797412 3.536027 4.764029 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605458 2.255822 0.000000 39 H 8.318927 4.703377 2.462612 0.000000 40 H 6.540188 6.331045 4.957273 4.297940 0.000000 41 H 4.123363 4.781262 4.293427 4.957438 2.486198 42 H 2.492684 7.489865 8.827398 10.679848 8.921188 43 H 3.226469 6.963455 8.497899 10.548381 9.471132 41 42 43 41 H 0.000000 42 H 6.571014 0.000000 43 H 7.095787 1.782416 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): 0.3255871 0.0636694 0.0617263 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 2864.6318750276 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000031 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1946 16. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2171. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2418 1995. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001607 -0.000000461 -0.000000004 2 9 -0.000000548 -0.000002210 0.000000425 3 9 -0.000001690 0.000001355 -0.000000154 4 8 0.000001115 0.000000763 -0.000000145 5 1 0.000001231 0.000000899 -0.000000257 6 7 -0.000000546 0.000002408 -0.000000315 7 7 0.000000533 0.000001665 -0.000000360 8 7 -0.000000046 0.000002187 -0.000000293 9 7 0.000000208 -0.000000175 -0.000000091 10 7 -0.000000237 -0.000002142 0.000000262 11 6 0.000000297 0.000002026 -0.000000352 12 6 -0.000000772 0.000002564 -0.000000489 13 6 -0.000000034 0.000002031 -0.000000311 14 6 0.000000301 0.000001060 -0.000000161 15 6 -0.000000484 0.000000076 0.000000014 16 6 -0.000000353 -0.000000684 0.000000068 17 6 -0.000000956 -0.000001139 0.000000232 18 6 -0.000001901 -0.000001385 0.000000363 19 6 -0.000002439 -0.000000043 0.000000106 20 6 -0.000001476 0.000000378 0.000000090 21 6 -0.000000080 0.000000612 -0.000000066 22 6 0.000000536 0.000000158 0.000000061 23 6 0.000001673 -0.000000992 0.000000039 24 6 0.000000916 -0.000000673 -0.000000016 25 6 0.000000622 -0.000000998 0.000000167 26 6 0.000001280 -0.000001507 0.000000165 27 6 0.000001044 -0.000001861 0.000000185 28 6 0.000000209 -0.000001635 0.000000103 29 6 -0.000000440 -0.000001044 0.000000145 30 6 -0.000000240 -0.000000808 0.000000128 31 6 -0.000000172 -0.000001706 0.000000693 32 1 0.000000677 0.000001777 -0.000000327 33 1 -0.000001404 0.000002882 -0.000000386 34 1 0.000000535 -0.000000909 0.000000120 35 1 -0.000002221 -0.000001820 0.000000395 36 1 -0.000000598 0.000001093 -0.000000169 37 1 0.000002284 -0.000001372 0.000000111 38 1 0.000002000 -0.000001613 0.000000148 39 1 0.000001566 -0.000002128 0.000000283 40 1 -0.000001195 -0.000000944 0.000000256 41 1 -0.000000774 -0.000000469 0.000000128 42 1 -0.000000642 0.000002324 -0.000000345 43 1 0.000000614 0.000002460 -0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002882 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 0.000000314 RMS 0.000000056 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 18 115 DE= 1.05D-11 DEPred=-3.61D-11 R=-2.90D-01 Trust test=-2.90D-01 RLast= 8.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00224 0.00238 0.00433 0.01073 0.01126 Eigenvalues --- 0.01333 0.01540 0.01596 0.01746 0.01796 Eigenvalues --- 0.01812 0.01897 0.01913 0.02043 0.02087 Eigenvalues --- 0.02100 0.02146 0.02152 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02367 0.02415 Eigenvalues --- 0.02512 0.02521 0.02564 0.02591 0.02647 Eigenvalues --- 0.03196 0.03405 0.04734 0.05259 0.05709 Eigenvalues --- 0.05877 0.06292 0.06489 0.07050 0.07634 Eigenvalues --- 0.08196 0.09130 0.09173 0.11073 0.12701 Eigenvalues --- 0.13074 0.13804 0.15772 0.15890 0.15960 Eigenvalues --- 0.15997 0.16007 0.16008 0.16056 0.16144 Eigenvalues --- 0.16685 0.17342 0.17947 0.20522 0.20994 Eigenvalues --- 0.21986 0.22215 0.22824 0.22916 0.23528 Eigenvalues --- 0.23826 0.24053 0.24373 0.24613 0.24995 Eigenvalues --- 0.25024 0.25365 0.25961 0.26308 0.28011 Eigenvalues --- 0.29405 0.29857 0.30858 0.31547 0.32825 Eigenvalues --- 0.33187 0.33448 0.34383 0.34471 0.34912 Eigenvalues --- 0.35039 0.35154 0.35268 0.35307 0.35402 Eigenvalues --- 0.35432 0.35509 0.35585 0.35719 0.35903 Eigenvalues --- 0.35962 0.36361 0.37113 0.40218 0.42189 Eigenvalues --- 0.42501 0.43494 0.45796 0.45963 0.46280 Eigenvalues --- 0.46825 0.47799 0.48335 0.49022 0.49331 Eigenvalues --- 0.50311 0.51128 0.52152 0.52313 0.53659 Eigenvalues --- 0.54755 0.55896 0.56961 0.58895 0.61620 Eigenvalues --- 0.65090 0.67105 1.30045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-4.67740889D-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= 2.23712429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 -0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 -0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 -0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 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2.58511 R35 2.04093 0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 -0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 -0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 -0.00000 0.00000 0.00000 0.00000 1.90259 A18 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01183 A23 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10532 -0.00000 0.00000 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3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.811696D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582915 5.331196 7.264152 2 9 0 -1.126012 7.964887 3.820247 3 9 0 3.877066 9.621371 3.832030 4 8 0 3.100081 5.639932 4.899425 5 1 0 3.275092 5.388971 3.970582 6 7 0 5.296561 7.400564 0.961287 7 7 0 4.416025 5.999753 2.488754 8 7 0 4.967719 7.072069 3.097027 9 7 0 2.037252 7.549117 8.475042 10 7 0 -0.334697 9.377324 15.478913 11 6 0 4.635394 6.244803 1.209158 12 6 0 5.483610 7.895721 2.170850 13 6 0 4.926133 7.189535 4.545745 14 6 0 3.519087 6.945289 5.055736 15 6 0 2.407024 8.020738 4.910694 16 6 0 1.047491 7.532771 4.565279 17 6 0 0.103300 8.392288 4.139276 18 6 0 0.339731 9.824165 4.264415 19 6 0 1.628833 10.191328 4.201991 20 6 0 2.656106 9.361241 4.347041 21 6 0 3.043503 7.598261 6.287084 22 6 0 2.260660 6.935968 7.350812 23 6 0 0.956813 5.544702 8.846197 24 6 0 1.298783 6.773330 9.341067 25 6 0 0.947369 7.316160 10.666788 26 6 0 0.338540 6.517232 11.643133 27 6 0 0.005102 7.043017 12.881056 28 6 0 0.283821 8.385924 13.160683 29 6 0 0.897077 9.192508 12.196482 30 6 0 1.225136 8.656907 10.960015 31 6 0 -0.058800 8.935578 14.445026 32 1 0 4.306295 5.565851 0.436140 33 1 0 5.967376 8.828067 2.423253 34 1 0 0.817146 6.480058 4.671924 35 1 0 -0.478119 10.459438 4.598625 36 1 0 3.666280 8.391701 6.688355 37 1 0 0.375649 4.764099 9.314536 38 1 0 0.129665 5.471917 11.442248 39 1 0 -0.465119 6.421891 13.635017 40 1 0 1.111225 10.231493 12.420783 41 1 0 1.700160 9.271240 10.204424 42 1 0 5.297139 8.175422 4.815660 43 1 0 5.570588 6.422174 4.984050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112249 0.000000 3 F 5.953838 5.270187 0.000000 4 O 2.826490 4.942662 4.194627 0.000000 5 H 3.703296 5.101731 4.277239 0.977936 0.000000 6 N 7.602602 7.052769 3.897193 4.840793 4.145925 7 N 5.592665 6.028997 3.900126 2.769930 1.967383 8 N 5.643799 6.201107 2.868570 2.964410 2.541831 9 N 2.567461 5.643245 5.407098 4.190422 5.146711 10 N 9.355784 11.770541 12.387429 11.734197 12.703512 11 C 6.842167 6.555172 4.342319 4.042416 3.195048 12 C 6.908974 6.812664 2.884158 4.267893 3.794783 13 C 4.692576 6.144589 2.742946 2.420914 2.509737 14 C 3.351292 4.913549 2.964291 1.379840 1.912908 15 C 3.667636 3.697910 2.426224 2.479656 2.926354 16 C 3.523851 2.337929 3.592547 2.812049 3.148293 17 C 4.617834 1.340022 3.980748 4.139322 4.371342 18 C 5.543528 2.408859 3.569429 5.052779 5.326690 19 C 5.744548 3.562575 2.348675 4.833860 5.081963 20 C 5.089454 4.065924 1.350424 3.788190 4.037795 21 C 2.868373 4.858452 3.288630 2.400803 3.209482 22 C 1.744174 4.999311 4.712322 2.897178 3.853339 23 C 1.714776 5.954463 7.091472 4.492180 5.400952 24 C 2.544417 6.146453 6.716276 4.925186 5.887644 25 C 3.990230 7.182957 7.785309 6.380156 7.346531 26 C 4.704320 8.089385 9.119768 7.339848 8.292427 27 C 6.080250 9.177555 10.174718 8.674905 9.634586 28 C 6.766690 9.455614 10.072810 9.149874 10.118665 29 C 6.301427 8.704094 8.889787 8.409582 9.369486 30 C 4.984754 7.548714 7.666231 7.024836 7.983352 31 C 8.200716 10.722271 11.340063 10.581035 11.550204 32 H 7.354835 6.835021 5.306933 4.623997 3.686047 33 H 7.408502 7.280991 2.642608 4.951466 4.633573 34 H 2.936994 2.589582 4.465017 2.443228 2.779181 35 H 6.136103 2.692290 4.500851 6.010128 6.339611 36 H 3.746817 5.601274 3.116907 3.330628 4.068869 37 H 2.446051 6.533547 8.118551 5.261447 6.111880 38 H 4.425860 8.117051 9.443326 7.187499 8.107181 39 H 6.780265 9.957275 11.188824 9.467454 10.414288 40 H 7.129253 9.171257 9.043716 9.033760 9.976885 41 H 4.917611 7.102923 6.743064 6.579452 7.510872 42 H 5.280170 6.503233 2.252754 3.356008 3.545016 43 H 4.721296 6.969853 3.798687 2.592773 2.713656 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191561 6.625310 6.143148 0.000000 10 N 15.696500 14.238033 13.665318 7.617263 0.000000 11 C 1.354387 1.321188 2.087788 7.825896 15.431799 12 C 1.320307 2.198975 1.342515 7.193077 14.599739 13 C 3.609721 2.430433 1.454067 4.890226 12.328703 14 C 4.486781 2.878877 2.439498 3.775195 11.375810 15 C 4.932733 3.739820 3.278189 3.614379 11.002028 16 C 5.573225 4.243716 4.211437 4.033130 11.154381 17 C 6.168718 5.200773 5.147022 4.821823 11.390764 18 C 6.430758 5.864748 5.509546 5.078071 11.243642 19 C 5.634071 5.317229 4.700945 5.040541 11.475497 20 C 4.720125 4.224943 3.485168 4.550513 11.526654 21 C 5.786144 4.343542 3.762440 2.408758 9.953242 22 C 7.089328 5.400158 5.043945 1.299906 8.874803 23 C 9.189637 7.251917 7.174481 2.307116 7.768521 24 C 9.305717 7.567682 7.248336 1.377382 6.864561 25 C 10.635758 8.980242 8.574619 2.458834 5.389679 26 C 11.809491 10.034756 9.735147 3.739948 4.831830 27 C 13.046389 11.337750 10.970672 4.878394 3.509033 28 C 13.225875 11.690124 11.177759 5.072475 2.596079 29 C 12.198202 10.808176 10.191490 4.224908 3.510808 30 C 10.868738 9.434220 8.851284 2.839335 4.834513 31 C 14.589289 13.099449 12.550523 6.477377 1.157662 32 H 2.150017 2.100841 3.128337 8.585211 16.197257 33 H 2.150605 3.226506 2.129979 7.328420 14.507518 34 H 5.889084 4.236609 4.478620 4.134641 11.247751 35 H 7.478895 6.949316 6.586821 5.461105 10.934907 36 H 6.036512 4.890826 4.041387 2.560455 9.708408 37 H 10.047043 8.027626 8.066675 3.349926 7.732140 38 H 11.843439 9.940652 9.778036 4.093649 5.635822 39 H 13.956296 12.175506 11.873824 5.844471 3.485907 40 H 12.524027 11.290462 10.572934 4.860199 3.488904 41 H 10.093023 8.809660 8.125786 2.463757 5.654390 42 H 3.931488 3.305206 2.068721 4.940668 12.118874 43 H 4.149091 2.781718 2.084867 5.093279 12.399494 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539607 0.000000 14 C 4.066078 3.617352 1.516419 0.000000 15 C 4.671290 4.121620 2.677685 1.553806 0.000000 16 C 5.078923 5.054124 3.893849 2.587368 1.485178 17 C 5.808369 5.750566 4.987139 3.821166 2.457698 18 C 6.371746 5.878894 5.296745 4.361470 2.818462 19 C 5.794094 4.924901 4.472261 3.852105 2.412324 20 C 4.845212 3.857244 3.147827 2.661543 1.475363 21 C 5.491020 4.794370 2.596847 1.472674 1.574180 22 C 6.620950 6.175802 3.877814 2.617460 2.674383 23 C 8.505672 8.401156 6.079051 4.784818 4.870529 24 C 8.805695 8.377622 6.027106 4.829428 4.734177 25 C 10.207649 9.648540 7.301628 6.183460 5.979937 26 C 11.287383 10.867204 8.477672 7.327545 7.201728 27 C 12.582128 12.060251 9.680673 8.578652 8.381637 28 C 12.898044 12.167766 9.858984 8.844916 8.526645 29 C 11.974359 11.100957 8.875752 7.931909 7.532310 30 C 10.607890 9.796093 7.549399 6.561430 6.196440 31 C 14.299088 13.507590 11.220249 10.243109 9.890435 32 H 1.080202 3.134259 4.461995 4.884999 5.445671 33 H 3.149834 1.080281 2.876447 4.058194 4.417607 34 H 5.159953 5.480452 4.171697 2.768436 2.226751 35 H 7.443094 6.928849 6.316724 5.341896 3.790606 36 H 5.964055 4.894541 2.761016 2.186141 2.209845 37 H 9.275509 9.323656 7.023604 5.725047 5.841747 38 H 11.207814 10.977175 8.574269 7.378790 7.371842 39 H 13.433115 12.999487 10.595742 9.473748 9.323054 40 H 12.410238 11.385724 9.264084 8.416701 7.935236 41 H 9.934271 8.985814 6.838205 5.935278 5.485161 42 H 4.143918 2.666088 1.087416 2.175392 2.895811 43 H 3.893053 3.176948 1.093744 2.118359 3.545268 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745517 2.359604 1.341823 0.000000 20 C 2.445112 2.738404 2.363624 1.328674 0.000000 21 C 2.636848 3.726708 4.044283 3.615647 2.649895 22 C 3.096311 4.133888 4.643005 4.572926 3.880846 23 C 4.720900 5.567076 6.299788 6.603893 6.139705 24 C 4.842318 5.577529 5.999981 6.180757 5.786183 25 C 6.106173 6.669252 6.902876 7.108065 6.858669 26 C 7.185398 7.738155 8.085870 8.398479 8.166546 27 C 8.395152 8.845840 9.060533 9.374142 9.232085 28 C 8.671334 9.023216 9.011951 9.237246 9.179285 29 C 7.811057 8.135663 7.976674 8.089809 8.045893 30 C 6.495221 6.917444 6.854014 6.941781 6.802588 31 C 10.039977 10.321333 10.227084 10.456805 10.465238 32 H 5.615903 6.274322 6.965813 6.538002 5.694141 33 H 5.520085 6.125522 6.004371 4.883169 3.866489 34 H 1.082884 2.109482 3.402505 3.827950 3.433444 35 H 3.300602 2.195942 1.088185 2.160659 3.330570 36 H 3.478974 4.380939 4.358138 3.684000 2.728041 37 H 5.538263 6.326235 7.149076 7.560649 7.142143 38 H 7.237557 7.865283 8.396874 8.771641 8.476539 39 H 9.261867 9.714662 10.001572 10.371850 10.229777 40 H 8.306389 8.542948 8.202894 8.235174 8.266155 41 H 5.937019 6.333130 6.118840 6.072961 5.935560 42 H 4.305252 5.242183 5.253391 4.230477 2.932716 43 H 4.676238 5.872498 6.281185 5.509589 4.187851 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540218 1.475023 0.000000 26 C 6.096943 4.721643 3.025050 2.507421 1.400789 27 C 7.281528 5.973492 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209631 4.268498 2.793601 29 C 6.486120 5.516507 4.953228 3.763932 2.421399 30 C 5.124791 4.130411 3.771744 2.484811 1.400264 31 C 8.829763 7.726979 6.623926 5.706903 4.232017 32 H 6.321303 7.339927 9.052542 9.476331 10.909268 33 H 4.999064 6.449854 8.782963 8.594990 9.769453 34 H 2.969139 3.077016 4.280065 4.703071 6.054290 35 H 4.841389 5.243117 6.652483 6.263827 6.981032 36 H 1.085548 2.129266 4.483625 3.906539 4.937327 37 H 4.931063 3.482312 1.080016 2.211309 2.944226 38 H 6.291861 4.839880 2.725611 2.734132 2.161298 39 H 8.227174 6.869162 5.071898 4.655413 3.406644 40 H 6.949092 6.155184 5.896399 4.634514 3.406246 41 H 4.466428 3.729712 4.035397 2.673208 2.145416 42 H 2.752649 4.145292 6.481076 6.199357 7.341290 43 H 3.076888 4.101362 6.080548 6.111892 7.380168 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399742 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926646 13.249838 13.639908 12.770319 11.392986 33 H 11.046717 12.169666 12.156920 11.016204 9.767008 34 H 6.987718 8.268385 8.716410 7.998922 6.666725 35 H 8.113754 8.972407 8.842446 7.824558 6.827699 36 H 6.255982 7.319339 7.302883 6.216852 4.927129 37 H 2.914999 4.248628 5.283834 5.309266 4.310822 38 H 1.084742 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149288 1.083499 42 H 8.599517 9.712807 9.737406 8.652835 7.386890 43 H 8.469165 9.681053 9.932953 9.029709 7.719401 31 32 33 34 35 31 C 0.000000 32 H 15.055164 0.000000 33 H 13.448025 4.165316 0.000000 34 H 10.114859 5.563434 6.090528 0.000000 35 H 9.972441 8.010249 6.995571 4.185517 0.000000 36 H 8.621947 6.890953 4.865856 3.979690 5.081195 37 H 6.626606 9.742622 9.760790 4.969233 7.443495 38 H 4.587934 11.772318 11.255438 6.879409 8.489991 39 H 2.672046 14.060923 13.148016 9.054536 9.897390 40 H 2.673184 13.251730 11.202786 8.614208 7.985244 41 H 4.603185 10.767600 8.885503 6.259310 6.130391 42 H 11.044845 5.193441 2.568808 4.792208 6.214293 43 H 11.292355 4.797417 3.536020 4.764031 7.282507 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605474 2.255809 0.000000 39 H 8.318938 4.703374 2.462611 0.000000 40 H 6.540174 6.331054 4.957273 4.297940 0.000000 41 H 4.123343 4.781270 4.293427 4.957438 2.486198 42 H 2.492682 7.489865 8.827424 10.679866 8.921166 43 H 3.226466 6.963456 8.497939 10.548412 9.471105 41 42 43 41 H 0.000000 42 H 6.570986 0.000000 43 H 7.095752 1.782416 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): 0.3255873 0.0636694 0.0617264 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 2864.6320388980 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000046 -0.000034 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2078 304. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1771 1310. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001633 -0.000000331 -0.000000047 2 9 -0.000000777 -0.000002273 0.000000337 3 9 -0.000001932 0.000001328 -0.000000020 4 8 0.000001069 0.000000843 -0.000000083 5 1 0.000001255 0.000000851 -0.000000331 6 7 -0.000000485 0.000002457 -0.000000405 7 7 0.000000546 0.000001861 -0.000000367 8 7 0.000000002 0.000002082 -0.000000356 9 7 0.000000192 -0.000000317 0.000000045 10 7 -0.000000271 -0.000002111 0.000000321 11 6 0.000000215 0.000001776 -0.000000165 12 6 -0.000000899 0.000002614 -0.000000204 13 6 0.000000003 0.000002032 -0.000000408 14 6 0.000000385 0.000001246 -0.000000268 15 6 -0.000000610 0.000000185 -0.000000275 16 6 -0.000000224 -0.000000689 0.000000180 17 6 -0.000000829 -0.000001332 0.000000390 18 6 -0.000001763 -0.000001497 0.000000247 19 6 -0.000001822 -0.000000057 0.000000068 20 6 -0.000001706 0.000000410 0.000000039 21 6 -0.000000132 0.000000533 0.000000097 22 6 0.000000604 0.000000087 -0.000000160 23 6 0.000001734 -0.000000735 0.000000082 24 6 0.000000742 -0.000000758 0.000000219 25 6 0.000000635 -0.000001005 0.000000195 26 6 0.000001453 -0.000001316 -0.000000007 27 6 0.000001158 -0.000001679 0.000000257 28 6 0.000000162 -0.000001700 0.000000119 29 6 -0.000000572 -0.000001093 0.000000214 30 6 -0.000000368 -0.000001069 0.000000081 31 6 -0.000000076 -0.000001812 0.000000470 32 1 0.000000695 0.000001773 -0.000000427 33 1 -0.000001414 0.000002925 -0.000000424 34 1 0.000000525 -0.000000874 0.000000104 35 1 -0.000002416 -0.000001658 0.000000485 36 1 -0.000000576 0.000001154 -0.000000165 37 1 0.000002267 -0.000001392 0.000000132 38 1 0.000002064 -0.000001677 0.000000187 39 1 0.000001641 -0.000002147 0.000000306 40 1 -0.000001262 -0.000000917 0.000000234 41 1 -0.000000835 -0.000000408 0.000000093 42 1 -0.000000633 0.000002262 -0.000000337 43 1 0.000000622 0.000002426 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002925 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 0.000000280 RMS 0.000000076 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 18 116 DE= -7.28D-12 DEPred=-1.81D-11 R= 4.02D-01 Trust test= 4.02D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00144 0.00247 0.00423 0.01070 0.01141 Eigenvalues --- 0.01343 0.01540 0.01599 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01915 0.02047 0.02087 Eigenvalues --- 0.02100 0.02146 0.02152 0.02183 0.02191 Eigenvalues --- 0.02205 0.02218 0.02254 0.02366 0.02413 Eigenvalues --- 0.02511 0.02521 0.02564 0.02591 0.02647 Eigenvalues --- 0.03188 0.03493 0.04703 0.05251 0.05739 Eigenvalues --- 0.05887 0.06347 0.06538 0.07054 0.07606 Eigenvalues --- 0.08209 0.09123 0.09183 0.11173 0.12747 Eigenvalues --- 0.13079 0.14200 0.15778 0.15896 0.15961 Eigenvalues --- 0.15997 0.16007 0.16009 0.16061 0.16149 Eigenvalues --- 0.16687 0.17387 0.17949 0.20520 0.21051 Eigenvalues --- 0.21989 0.22250 0.22856 0.22924 0.23533 Eigenvalues --- 0.23839 0.24038 0.24371 0.24611 0.24996 Eigenvalues --- 0.25025 0.25374 0.25967 0.26336 0.28232 Eigenvalues --- 0.29494 0.29925 0.30943 0.31649 0.33051 Eigenvalues --- 0.33252 0.33566 0.34385 0.34471 0.34912 Eigenvalues --- 0.35051 0.35157 0.35268 0.35306 0.35403 Eigenvalues --- 0.35433 0.35520 0.35585 0.35718 0.35905 Eigenvalues --- 0.35965 0.36367 0.37341 0.40225 0.42197 Eigenvalues --- 0.42505 0.43559 0.45801 0.46061 0.46360 Eigenvalues --- 0.46887 0.47811 0.48397 0.49078 0.49532 Eigenvalues --- 0.50295 0.51327 0.52141 0.52350 0.53739 Eigenvalues --- 0.54776 0.55891 0.57034 0.58914 0.61728 Eigenvalues --- 0.65118 0.67350 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.15262168D-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: 0.36179 0.63821 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 -0.00000 0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 -0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 -0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 0.00000 0.00000 -0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 -0.00000 0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 -0.00000 0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 -0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 0.00000 0.00000 -0.00000 0.00000 2.45647 R14 2.60288 0.00000 -0.00000 -0.00000 -0.00000 2.60288 R15 2.18766 -0.00000 -0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 -0.00000 -0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 -0.00000 -0.00000 0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 0.00000 -0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 -0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 -0.00000 0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 -0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 0.00000 -0.00000 0.00000 0.00000 2.04635 R28 2.75267 0.00000 -0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 -0.00000 -0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 -0.00000 -0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 -0.00000 -0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 -0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 -0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 -0.00000 -0.00000 0.00000 -0.00000 2.64513 R42 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R43 2.64315 -0.00000 -0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 -0.00000 0.00000 0.00000 2.71821 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 0.00000 -0.00000 0.00000 0.00000 2.04899 R47 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 0.00000 0.00000 -0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 0.00000 0.00000 -0.00000 0.00000 1.79374 A5 1.91066 0.00000 0.00000 -0.00000 0.00000 1.91066 A6 2.09573 -0.00000 -0.00000 -0.00000 -0.00000 2.09573 A7 2.27677 0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 0.00000 -0.00000 0.00000 0.00000 1.95007 A9 2.00048 -0.00000 -0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 -0.00000 -0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 -0.00000 0.00000 -0.00000 2.21575 A14 2.14170 0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 -0.00000 -0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90259 0.00000 -0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 0.00000 -0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 -0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 -0.00000 -0.00000 -0.00000 1.97799 A22 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2.62557 D73 2.72192 0.00000 0.00000 0.00000 0.00000 2.72193 D74 -0.25477 0.00000 0.00000 0.00000 0.00000 -0.25477 D75 -0.14304 0.00000 -0.00000 -0.00000 -0.00000 -0.14304 D76 2.98585 -0.00000 -0.00000 -0.00000 -0.00000 2.98585 D77 1.17346 0.00000 -0.00000 -0.00000 -0.00000 1.17346 D78 -1.98083 -0.00000 -0.00000 -0.00000 -0.00000 -1.98084 D79 -2.75551 0.00000 -0.00000 -0.00000 -0.00000 -2.75551 D80 0.37339 0.00000 -0.00000 -0.00000 -0.00000 0.37338 D81 0.01167 -0.00000 0.00000 -0.00000 0.00000 0.01167 D82 -3.13820 -0.00000 -0.00000 -0.00000 -0.00000 -3.13820 D83 -3.12473 -0.00000 0.00000 -0.00000 0.00000 -3.12472 D84 0.00858 0.00000 0.00000 -0.00000 0.00000 0.00859 D85 -3.00745 0.00000 0.00003 -0.00000 0.00003 -3.00742 D86 0.13484 0.00000 0.00003 -0.00000 0.00003 0.13487 D87 0.14277 0.00000 0.00003 -0.00000 0.00003 0.14280 D88 -2.99812 0.00000 0.00003 -0.00000 0.00003 -2.99809 D89 -3.13342 -0.00000 0.00000 0.00000 0.00000 -3.13341 D90 0.01836 0.00000 0.00000 0.00000 0.00000 0.01836 D91 0.00748 -0.00000 0.00000 0.00000 0.00000 0.00748 D92 -3.12394 0.00000 0.00000 -0.00000 0.00000 -3.12393 D93 3.13492 -0.00000 -0.00000 -0.00000 -0.00000 3.13492 D94 -0.00544 0.00000 -0.00000 -0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 -0.00000 -0.00000 -0.00000 -0.00599 D96 3.13684 0.00000 -0.00000 0.00000 -0.00000 3.13684 D97 -0.00384 0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 -0.00000 0.00000 -3.14051 D99 3.12770 -0.00000 -0.00000 0.00000 -0.00000 3.12770 D100 -0.00897 -0.00000 -0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14007 -0.00000 0.00000 -0.00000 0.00000 -3.14007 D103 3.13534 -0.00000 -0.00000 0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 -0.00000 0.00000 -0.00000 -0.00336 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 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 0.000018 0.000004 NO Predicted change in Energy=-3.382566D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582901 5.331201 7.264147 2 9 0 -1.126007 7.964902 3.820234 3 9 0 3.877079 9.621371 3.832042 4 8 0 3.100073 5.639933 4.899424 5 1 0 3.275087 5.388971 3.970582 6 7 0 5.296559 7.400559 0.961290 7 7 0 4.416026 5.999747 2.488756 8 7 0 4.967718 7.072063 3.097029 9 7 0 2.037250 7.549118 8.475043 10 7 0 -0.334693 9.377318 15.478918 11 6 0 4.635394 6.244797 1.209160 12 6 0 5.483607 7.895716 2.170853 13 6 0 4.926132 7.189527 4.545748 14 6 0 3.519085 6.945288 5.055737 15 6 0 2.407025 8.020741 4.910693 16 6 0 1.047492 7.532779 4.565274 17 6 0 0.103306 8.392299 4.139266 18 6 0 0.339741 9.824175 4.264405 19 6 0 1.628845 10.191336 4.201987 20 6 0 2.656114 9.361244 4.347043 21 6 0 3.043501 7.598261 6.287084 22 6 0 2.260655 6.935970 7.350811 23 6 0 0.956802 5.544706 8.846194 24 6 0 1.298778 6.773331 9.341066 25 6 0 0.947368 7.316160 10.666789 26 6 0 0.338569 6.517222 11.643145 27 6 0 0.005133 7.043005 12.881069 28 6 0 0.283823 8.385921 13.160686 29 6 0 0.897048 9.192514 12.196474 30 6 0 1.225106 8.656915 10.960006 31 6 0 -0.058797 8.935573 14.445030 32 1 0 4.306297 5.565846 0.436142 33 1 0 5.967371 8.828064 2.423256 34 1 0 0.817143 6.480067 4.671918 35 1 0 -0.478108 10.459451 4.598612 36 1 0 3.666279 8.391699 6.688356 37 1 0 0.375632 4.764107 9.314531 38 1 0 0.129720 5.471900 11.442269 39 1 0 -0.465063 6.421872 13.635039 40 1 0 1.111175 10.231505 12.420768 41 1 0 1.700107 9.271255 10.204406 42 1 0 5.297144 8.175412 4.815664 43 1 0 5.570583 6.422162 4.984051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112251 0.000000 3 F 5.953835 5.270189 0.000000 4 O 2.826489 4.942660 4.194627 0.000000 5 H 3.703296 5.101730 4.277242 0.977936 0.000000 6 N 7.602599 7.052757 3.897197 4.840791 4.145923 7 N 5.592665 6.028996 3.900134 2.769931 1.967383 8 N 5.643798 6.201102 2.868573 2.964409 2.541829 9 N 2.567461 5.643254 5.407093 4.190421 5.146711 10 N 9.355783 11.770557 12.387425 11.734196 12.703511 11 C 6.842166 6.555166 4.342327 4.042415 3.195047 12 C 6.908971 6.812652 2.884158 4.267891 3.794780 13 C 4.692576 6.144588 2.742946 2.420914 2.509735 14 C 3.351292 4.913548 2.964289 1.379840 1.912909 15 C 3.667636 3.697909 2.426224 2.479655 2.926355 16 C 3.523851 2.337929 3.592549 2.812048 3.148293 17 C 4.617835 1.340022 3.980750 4.139320 4.371341 18 C 5.543529 2.408859 3.569429 5.052777 5.326689 19 C 5.744549 3.562576 2.348675 4.833860 5.081965 20 C 5.089453 4.065924 1.350424 3.788190 4.037797 21 C 2.868373 4.858453 3.288626 2.400802 3.209482 22 C 1.744174 4.999315 4.712318 2.897177 3.853339 23 C 1.714776 5.954470 7.091469 4.492179 5.400952 24 C 2.544417 6.146464 6.716272 4.925184 5.887644 25 C 3.990230 7.182971 7.785305 6.380155 7.346531 26 C 4.704320 8.089419 9.119765 7.339844 8.292424 27 C 6.080249 9.177587 10.174715 8.674902 9.634583 28 C 6.766689 9.455629 10.072806 9.149872 10.118664 29 C 6.301426 8.704090 8.889782 8.409583 9.369488 30 C 4.984753 7.548706 7.666225 7.024838 7.983353 31 C 8.200716 10.722287 11.340059 10.581034 11.550204 32 H 7.354835 6.835018 5.306944 4.623997 3.686048 33 H 7.408498 7.280975 2.642600 4.951463 4.633570 34 H 2.936993 2.589582 4.465019 2.443226 2.779182 35 H 6.136105 2.692289 4.500851 6.010127 6.339610 36 H 3.746818 5.601275 3.116899 3.330628 4.068870 37 H 2.446051 6.533553 8.118548 5.261446 6.111880 38 H 4.425859 8.117101 9.443323 7.187493 8.107176 39 H 6.780264 9.957319 11.188822 9.467449 10.414285 40 H 7.129252 9.171241 9.043710 9.033763 9.976888 41 H 4.917609 7.102896 6.743056 6.579456 7.510875 42 H 5.280170 6.503234 2.252753 3.356008 3.545015 43 H 4.721296 6.969851 3.798687 2.592771 2.713652 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191559 6.625311 6.143147 0.000000 10 N 15.696499 14.238034 13.665318 7.617263 0.000000 11 C 1.354387 1.321188 2.087788 7.825896 15.431799 12 C 1.320307 2.198975 1.342515 7.193074 14.599737 13 C 3.609721 2.430432 1.454067 4.890225 12.328703 14 C 4.486779 2.878879 2.439497 3.775194 11.375810 15 C 4.932729 3.739823 3.278188 3.614381 11.002031 16 C 5.573217 4.243717 4.211434 4.033135 11.154388 17 C 6.168708 5.200773 5.147018 4.821831 11.390777 18 C 6.430748 5.864748 5.509542 5.078079 11.243657 19 C 5.634064 5.317232 4.700943 5.040548 11.475508 20 C 4.720122 4.224947 3.485168 4.550514 11.526657 21 C 5.786142 4.343543 3.762439 2.408758 9.953242 22 C 7.089325 5.400158 5.043944 1.299906 8.874803 23 C 9.189635 7.251917 7.174480 2.307116 7.768520 24 C 9.305714 7.567682 7.248335 1.377382 6.864561 25 C 10.635756 8.980242 8.574617 2.458834 5.389678 26 C 11.809487 10.034753 9.735141 3.739946 4.831830 27 C 13.046385 11.337748 10.970667 4.878393 3.509033 28 C 13.225873 11.690124 11.177758 5.072475 2.596079 29 C 12.198203 10.808179 10.191494 4.224910 3.510808 30 C 10.868739 9.434224 8.851289 2.839338 4.834513 31 C 14.589288 13.099450 12.550523 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585212 16.197259 33 H 2.150605 3.226506 2.129979 7.328415 14.507515 34 H 5.889078 4.236610 4.478618 4.134645 11.247756 35 H 7.478884 6.949316 6.586818 5.461116 10.934927 36 H 6.036510 4.890827 4.041387 2.560455 9.708409 37 H 10.047041 8.027626 8.066675 3.349925 7.732137 38 H 11.843431 9.940645 9.778025 4.093646 5.635823 39 H 13.956290 12.175502 11.873816 5.844469 3.485907 40 H 12.524030 11.290468 10.572942 4.860202 3.488904 41 H 10.093026 8.809667 8.125794 2.463761 5.654390 42 H 3.931488 3.305207 2.068721 4.940668 12.118875 43 H 4.149092 2.781714 2.084867 5.093279 12.399494 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539607 0.000000 14 C 4.066078 3.617349 1.516418 0.000000 15 C 4.671290 4.121615 2.677686 1.553806 0.000000 16 C 5.078921 5.054116 3.893848 2.587368 1.485177 17 C 5.808365 5.750555 4.987138 3.821166 2.457698 18 C 6.371742 5.878883 5.296745 4.361470 2.818461 19 C 5.794093 4.924892 4.472262 3.852106 2.412325 20 C 4.845214 3.857238 3.147828 2.661543 1.475363 21 C 5.491020 4.794367 2.596848 1.472674 1.574180 22 C 6.620950 6.175799 3.877814 2.617460 2.674383 23 C 8.505671 8.401153 6.079051 4.784818 4.870530 24 C 8.805694 8.377619 6.027105 4.829428 4.734179 25 C 10.207649 9.648538 7.301627 6.183460 5.979939 26 C 11.287380 10.867197 8.477663 7.327541 7.201735 27 C 12.582127 12.060245 9.680666 8.578649 8.381643 28 C 12.898044 12.167764 9.858984 8.844916 8.526648 29 C 11.974361 11.100958 8.875758 7.931911 7.532309 30 C 10.607892 9.796094 7.549406 6.561433 6.196438 31 C 14.299089 13.507588 11.220248 10.243109 9.890438 32 H 1.080202 3.134259 4.461995 4.885000 5.445673 33 H 3.149835 1.080281 2.876447 4.058190 4.417598 34 H 5.159951 5.480445 4.171696 2.768436 2.226750 35 H 7.443090 6.928838 6.316725 5.341896 3.790606 36 H 5.964056 4.894539 2.761017 2.186141 2.209845 37 H 9.275508 9.323653 7.023604 5.725048 5.841747 38 H 11.207809 10.977164 8.574253 7.378784 7.371851 39 H 13.433112 12.999479 10.595731 9.473744 9.323062 40 H 12.410242 11.385729 9.264096 8.416705 7.935233 41 H 9.934274 8.985819 6.838219 5.935284 5.485154 42 H 4.143919 2.666088 1.087416 2.175393 2.895814 43 H 3.893050 3.176950 1.093744 2.118359 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745519 2.359605 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328674 0.000000 21 C 2.636848 3.726710 4.044284 3.615649 2.649894 22 C 3.096314 4.133892 4.643009 4.572929 3.880846 23 C 4.720903 5.567082 6.299793 6.603898 6.139705 24 C 4.842323 5.577538 5.999990 6.180763 5.786184 25 C 6.106180 6.669263 6.902888 7.108074 6.858672 26 C 7.185414 7.738182 8.085897 8.398497 8.166553 27 C 8.395167 8.845866 9.060560 9.374161 9.232093 28 C 8.671340 9.023228 9.011965 9.237256 9.179288 29 C 7.811054 8.135660 7.976672 8.089808 8.045891 30 C 6.495216 6.917438 6.854009 6.941778 6.802584 31 C 10.039984 10.321346 10.227099 10.456816 10.465241 32 H 5.615903 6.274321 6.965811 6.538004 5.694146 33 H 5.520074 6.125507 6.004355 4.883155 3.866479 34 H 1.082884 2.109482 3.402505 3.827952 3.433445 35 H 3.300602 2.195942 1.088185 2.160659 3.330570 36 H 3.478975 4.380940 4.358139 3.684001 2.728039 37 H 5.538265 6.326239 7.149080 7.560653 7.142143 38 H 7.237581 7.865321 8.396912 8.771666 8.476550 39 H 9.261888 9.714696 10.001607 10.371875 10.229787 40 H 8.306380 8.542935 8.202882 8.235166 8.266150 41 H 5.937004 6.333108 6.118817 6.072946 5.935550 42 H 4.305254 5.242185 5.253394 4.230481 2.932719 43 H 4.676237 5.872497 6.281185 5.509591 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096941 4.721641 3.025051 2.507421 1.400789 27 C 7.281526 5.973491 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209630 4.268498 2.793600 29 C 6.486122 5.516508 4.953226 3.763932 2.421399 30 C 5.124793 4.130412 3.771742 2.484810 1.400264 31 C 8.829763 7.726979 6.623925 5.706903 4.232017 32 H 6.321305 7.339928 9.052543 9.476332 10.909269 33 H 4.999060 6.449849 8.782959 8.594986 9.769448 34 H 2.969140 3.077018 4.280067 4.703075 6.054295 35 H 4.841392 5.243123 6.652491 6.263839 6.981048 36 H 1.085548 2.129266 4.483625 3.906539 4.937327 37 H 4.931063 3.482312 1.080016 2.211309 2.944225 38 H 6.291856 4.839877 2.725614 2.734131 2.161298 39 H 8.227172 6.869160 5.071899 4.655412 3.406644 40 H 6.949096 6.155186 5.896397 4.634514 3.406246 41 H 4.466433 3.729715 4.035394 2.673208 2.145416 42 H 2.752651 4.145292 6.481076 6.199356 7.341289 43 H 3.076889 4.101362 6.080546 6.111891 7.380166 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399742 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926646 13.249838 13.639910 12.770321 11.392988 33 H 11.046708 12.169658 12.156916 11.016205 9.767009 34 H 6.987733 8.268398 8.716415 7.998918 6.666720 35 H 8.113789 8.972442 8.842465 7.824557 6.827695 36 H 6.255977 7.319335 7.302883 6.216857 4.927135 37 H 2.915001 4.248628 5.283831 5.309262 4.310818 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395477 2.149288 1.083499 42 H 8.599508 9.712800 9.737406 8.652843 7.386899 43 H 8.469152 9.681042 9.932952 9.029718 7.719412 31 32 33 34 35 31 C 0.000000 32 H 15.055166 0.000000 33 H 13.448022 4.165316 0.000000 34 H 10.114864 5.563434 6.090519 0.000000 35 H 9.972461 8.010247 6.995555 4.185517 0.000000 36 H 8.621947 6.890954 4.865852 3.979690 5.081198 37 H 6.626604 9.742623 9.760787 4.969235 7.443501 38 H 4.587934 11.772317 11.255425 6.879432 8.490039 39 H 2.672046 14.060922 13.148005 9.054555 9.897436 40 H 2.673184 13.251733 11.202791 8.614198 7.985230 41 H 4.603185 10.767603 8.885508 6.259295 6.130364 42 H 11.044846 5.193441 2.568808 4.792209 6.214296 43 H 11.292354 4.797414 3.536025 4.764029 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605464 2.255817 0.000000 39 H 8.318931 4.703376 2.462612 0.000000 40 H 6.540183 6.331049 4.957273 4.297940 0.000000 41 H 4.123355 4.781265 4.293427 4.957438 2.486198 42 H 2.492684 7.489865 8.827408 10.679855 8.921180 43 H 3.226469 6.963455 8.497915 10.548394 9.471123 41 42 43 41 H 0.000000 42 H 6.571003 0.000000 43 H 7.095774 1.782416 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): 0.3255872 0.0636694 0.0617263 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 2864.6319534446 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000028 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2129 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2876 1788. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001645 -0.000000376 -0.000000004 2 9 -0.000000685 -0.000002228 0.000000383 3 9 -0.000001857 0.000001329 -0.000000095 4 8 0.000001136 0.000000772 -0.000000177 5 1 0.000001218 0.000000895 -0.000000219 6 7 -0.000000511 0.000002466 -0.000000410 7 7 0.000000600 0.000001807 -0.000000329 8 7 -0.000000068 0.000002125 -0.000000398 9 7 0.000000221 -0.000000152 -0.000000081 10 7 -0.000000260 -0.000002105 0.000000351 11 6 0.000000227 0.000001910 -0.000000259 12 6 -0.000000795 0.000002543 -0.000000292 13 6 -0.000000004 0.000002031 -0.000000359 14 6 0.000000275 0.000001140 -0.000000188 15 6 -0.000000579 0.000000188 -0.000000136 16 6 -0.000000226 -0.000000675 0.000000136 17 6 -0.000000845 -0.000001360 0.000000323 18 6 -0.000001929 -0.000001323 0.000000296 19 6 -0.000002072 -0.000000090 0.000000108 20 6 -0.000001517 0.000000331 0.000000069 21 6 -0.000000118 0.000000603 -0.000000012 22 6 0.000000570 0.000000064 -0.000000058 23 6 0.000001694 -0.000000950 0.000000027 24 6 0.000000830 -0.000000739 0.000000110 25 6 0.000000638 -0.000000987 0.000000148 26 6 0.000001267 -0.000001460 0.000000226 27 6 0.000001099 -0.000001523 0.000000286 28 6 0.000000152 -0.000001573 0.000000301 29 6 -0.000000591 -0.000001218 0.000000401 30 6 -0.000000265 -0.000000796 0.000000205 31 6 -0.000000005 -0.000001975 0.000000057 32 1 0.000000677 0.000001775 -0.000000361 33 1 -0.000001401 0.000002878 -0.000000409 34 1 0.000000532 -0.000000839 0.000000106 35 1 -0.000002323 -0.000001747 0.000000443 36 1 -0.000000601 0.000001084 -0.000000165 37 1 0.000002277 -0.000001378 0.000000120 38 1 0.000001999 -0.000001639 0.000000133 39 1 0.000001602 -0.000002112 0.000000206 40 1 -0.000001196 -0.000001004 0.000000209 41 1 -0.000000764 -0.000000457 0.000000106 42 1 -0.000000651 0.000002283 -0.000000344 43 1 0.000000602 0.000002480 -0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002878 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 0.000000296 RMS 0.000000049 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 18 117 DE= 1.96D-11 DEPred=-3.38D-11 R=-5.78D-01 Trust test=-5.78D-01 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-4.20077542D-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: 0.63642 0.36358 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 -0.00000 0.00000 -0.00000 3.24046 R3 2.53227 0.00000 -0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 -0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 0.00000 -0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 -0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 -0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 -0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 -0.00000 0.00000 -0.00000 2.45647 R14 2.60288 0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 -0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 0.00000 -0.00000 0.00000 0.00000 2.04129 R17 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 -0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 -0.00000 0.00000 -0.00000 2.06688 R21 2.93627 -0.00000 -0.00000 0.00000 -0.00000 2.93627 R22 2.78295 0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 -0.00000 0.00000 0.00000 2.97477 R26 2.54359 -0.00000 -0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 -0.00000 -0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 -0.00000 0.00000 -0.00000 0.00000 2.75267 R29 2.53568 0.00000 -0.00000 0.00000 0.00000 2.53568 R30 2.05637 0.00000 -0.00000 0.00000 0.00000 2.05637 R31 2.51083 0.00000 -0.00000 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0.00000 -0.00132 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 -0.00000 0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 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 0.000007 0.000004 NO Predicted change in Energy=-7.757303D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582909 5.331199 7.264149 2 9 0 -1.126008 7.964896 3.820240 3 9 0 3.877075 9.621371 3.832040 4 8 0 3.100077 5.639933 4.899425 5 1 0 3.275089 5.388971 3.970583 6 7 0 5.296557 7.400562 0.961288 7 7 0 4.416023 5.999750 2.488755 8 7 0 4.967718 7.072066 3.097028 9 7 0 2.037253 7.549117 8.475043 10 7 0 -0.334698 9.377320 15.478914 11 6 0 4.635390 6.244800 1.209159 12 6 0 5.483606 7.895718 2.170851 13 6 0 4.926133 7.189530 4.545746 14 6 0 3.519087 6.945289 5.055737 15 6 0 2.407025 8.020740 4.910694 16 6 0 1.047492 7.532776 4.565277 17 6 0 0.103304 8.392294 4.139270 18 6 0 0.339739 9.824171 4.264408 19 6 0 1.628842 10.191333 4.201987 20 6 0 2.656112 9.361243 4.347042 21 6 0 3.043503 7.598261 6.287085 22 6 0 2.260658 6.935970 7.350812 23 6 0 0.956808 5.544704 8.846195 24 6 0 1.298781 6.773331 9.341067 25 6 0 0.947369 7.316160 10.666789 26 6 0 0.338558 6.517225 11.643140 27 6 0 0.005120 7.043010 12.881063 28 6 0 0.283821 8.385922 13.160685 29 6 0 0.897058 9.192511 12.196477 30 6 0 1.225118 8.656912 10.960010 31 6 0 -0.058800 8.935575 14.445027 32 1 0 4.306292 5.565849 0.436141 33 1 0 5.967372 8.828065 2.423254 34 1 0 0.817145 6.480063 4.671923 35 1 0 -0.478111 10.459446 4.598615 36 1 0 3.666281 8.391700 6.688355 37 1 0 0.375641 4.764103 9.314533 38 1 0 0.129699 5.471906 11.442261 39 1 0 -0.465086 6.421879 13.635030 40 1 0 1.111193 10.231500 12.420774 41 1 0 1.700128 9.271249 10.204414 42 1 0 5.297144 8.175415 4.815662 43 1 0 5.570585 6.422165 4.984049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112250 0.000000 3 F 5.953835 5.270189 0.000000 4 O 2.826488 4.942660 4.194626 0.000000 5 H 3.703295 5.101729 4.277241 0.977936 0.000000 6 N 7.602598 7.052759 3.897196 4.840791 4.145924 7 N 5.592664 6.028993 3.900130 2.769930 1.967383 8 N 5.643798 6.201103 2.868571 2.964410 2.541830 9 N 2.567460 5.643251 5.407094 4.190421 5.146711 10 N 9.355783 11.770548 12.387425 11.734195 12.703511 11 C 6.842165 6.555165 4.342324 4.042415 3.195047 12 C 6.908971 6.812655 2.884158 4.267891 3.794781 13 C 4.692575 6.144588 2.742946 2.420914 2.509736 14 C 3.351291 4.913548 2.964289 1.379840 1.912909 15 C 3.667636 3.697909 2.426224 2.479655 2.926354 16 C 3.523850 2.337929 3.592549 2.812048 3.148292 17 C 4.617835 1.340022 3.980749 4.139320 4.371341 18 C 5.543529 2.408859 3.569429 5.052778 5.326688 19 C 5.744550 3.562576 2.348675 4.833860 5.081964 20 C 5.089453 4.065924 1.350424 3.788190 4.037796 21 C 2.868373 4.858453 3.288626 2.400802 3.209482 22 C 1.744174 4.999314 4.712318 2.897177 3.853339 23 C 1.714776 5.954467 7.091468 4.492178 5.400951 24 C 2.544417 6.146459 6.716272 4.925184 5.887643 25 C 3.990230 7.182965 7.785305 6.380155 7.346530 26 C 4.704320 8.089405 9.119765 7.339845 8.292425 27 C 6.080250 9.177573 10.174714 8.674903 9.634584 28 C 6.766689 9.455622 10.072806 9.149872 10.118664 29 C 6.301427 8.704090 8.889783 8.409582 9.369487 30 C 4.984754 7.548709 7.666226 7.024837 7.983352 31 C 8.200715 10.722278 11.340059 10.581034 11.550203 32 H 7.354833 6.835015 5.306940 4.623997 3.686047 33 H 7.408499 7.280980 2.642603 4.951464 4.633571 34 H 2.936992 2.589582 4.465019 2.443227 2.779181 35 H 6.136106 2.692289 4.500851 6.010127 6.339610 36 H 3.746818 5.601275 3.116900 3.330628 4.068870 37 H 2.446051 6.533550 8.118548 5.261445 6.111879 38 H 4.425859 8.117081 9.443323 7.187494 8.107177 39 H 6.780264 9.957300 11.188821 9.467450 10.414285 40 H 7.129253 9.171246 9.043711 9.033761 9.976886 41 H 4.917610 7.102906 6.743058 6.579454 7.510874 42 H 5.280170 6.503235 2.252753 3.356008 3.545015 43 H 4.721295 6.969851 3.798686 2.592771 2.713652 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191560 6.625310 6.143147 0.000000 10 N 15.696499 14.238033 13.665319 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431798 12 C 1.320307 2.198975 1.342515 7.193075 14.599738 13 C 3.609721 2.430432 1.454067 4.890226 12.328704 14 C 4.486779 2.878878 2.439497 3.775195 11.375810 15 C 4.932729 3.739821 3.278187 3.614380 11.002029 16 C 5.573219 4.243714 4.211434 4.033133 11.154383 17 C 6.168709 5.200770 5.147018 4.821828 11.390770 18 C 6.430748 5.864745 5.509542 5.078077 11.243651 19 C 5.634063 5.317228 4.700942 5.040547 11.475504 20 C 4.720122 4.224944 3.485167 4.550514 11.526655 21 C 5.786143 4.343542 3.762439 2.408758 9.953242 22 C 7.089326 5.400157 5.043944 1.299906 8.874803 23 C 9.189635 7.251916 7.174479 2.307116 7.768520 24 C 9.305714 7.567681 7.248335 1.377382 6.864560 25 C 10.635756 8.980241 8.574618 2.458834 5.389678 26 C 11.809488 10.034753 9.735143 3.739947 4.831830 27 C 13.046386 11.337748 10.970669 4.878393 3.509033 28 C 13.225873 11.690123 11.177759 5.072475 2.596079 29 C 12.198203 10.808178 10.191493 4.224909 3.510808 30 C 10.868739 9.434222 8.851287 2.839337 4.834512 31 C 14.589288 13.099448 12.550523 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585211 16.197257 33 H 2.150605 3.226506 2.129979 7.328417 14.507517 34 H 5.889079 4.236608 4.478618 4.134642 11.247751 35 H 7.478884 6.949313 6.586817 5.461113 10.934920 36 H 6.036510 4.890826 4.041387 2.560455 9.708409 37 H 10.047041 8.027625 8.066674 3.349925 7.732137 38 H 11.843433 9.940646 9.778029 4.093647 5.635822 39 H 13.956292 12.175502 11.873819 5.844470 3.485906 40 H 12.524029 11.290465 10.572940 4.860201 3.488904 41 H 10.093024 8.809664 8.125791 2.463760 5.654390 42 H 3.931488 3.305206 2.068721 4.940669 12.118876 43 H 4.149091 2.781715 2.084867 5.093280 12.399497 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539607 0.000000 14 C 4.066077 3.617350 1.516418 0.000000 15 C 4.671288 4.121616 2.677686 1.553806 0.000000 16 C 5.078920 5.054118 3.893848 2.587368 1.485177 17 C 5.808364 5.750557 4.987138 3.821165 2.457697 18 C 6.371740 5.878885 5.296744 4.361470 2.818461 19 C 5.794090 4.924893 4.472262 3.852106 2.412325 20 C 4.845211 3.857239 3.147828 2.661543 1.475363 21 C 5.491020 4.794368 2.596848 1.472674 1.574180 22 C 6.620949 6.175800 3.877814 2.617460 2.674383 23 C 8.505670 8.401154 6.079051 4.784818 4.870529 24 C 8.805693 8.377619 6.027106 4.829428 4.734178 25 C 10.207648 9.648538 7.301628 6.183460 5.979938 26 C 11.287380 10.867199 8.477667 7.327542 7.201732 27 C 12.582126 12.060247 9.680669 8.578650 8.381640 28 C 12.898044 12.167765 9.858985 8.844916 8.526647 29 C 11.974360 11.100958 8.875757 7.931911 7.532310 30 C 10.607891 9.796094 7.549405 6.561432 6.196439 31 C 14.299088 13.507589 11.220250 10.243109 9.890436 32 H 1.080202 3.134259 4.461995 4.884999 5.445670 33 H 3.149835 1.080281 2.876447 4.058191 4.417601 34 H 5.159950 5.480447 4.171696 2.768436 2.226750 35 H 7.443088 6.928839 6.316724 5.341896 3.790606 36 H 5.964055 4.894539 2.761017 2.186141 2.209845 37 H 9.275507 9.323653 7.023603 5.725047 5.841747 38 H 11.207810 10.977168 8.574259 7.378786 7.371847 39 H 13.433112 12.999482 10.595736 9.473745 9.323058 40 H 12.410240 11.385728 9.264093 8.416704 7.935234 41 H 9.934273 8.985818 6.838215 5.935282 5.485157 42 H 4.143918 2.666088 1.087416 2.175393 2.895814 43 H 3.893051 3.176949 1.093744 2.118359 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745519 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328674 0.000000 21 C 2.636848 3.726709 4.044284 3.615649 2.649894 22 C 3.096313 4.133891 4.643008 4.572929 3.880846 23 C 4.720901 5.567080 6.299792 6.603897 6.139705 24 C 4.842321 5.577535 5.999988 6.180762 5.786183 25 C 6.106176 6.669258 6.902885 7.108072 6.858671 26 C 7.185407 7.738171 8.085888 8.398491 8.166550 27 C 8.395160 8.845855 9.060551 9.374155 9.232090 28 C 8.671336 9.023222 9.011960 9.237253 9.179287 29 C 7.811054 8.135661 7.976674 8.089810 8.045891 30 C 6.495217 6.917440 6.854012 6.941781 6.802586 31 C 10.039979 10.321340 10.227094 10.456813 10.465240 32 H 5.615901 6.274318 6.965807 6.538000 5.694142 33 H 5.520077 6.125512 6.004359 4.883159 3.866482 34 H 1.082884 2.109482 3.402505 3.827952 3.433445 35 H 3.300602 2.195942 1.088186 2.160659 3.330570 36 H 3.478974 4.380940 4.358139 3.684001 2.728040 37 H 5.538264 6.326237 7.149079 7.560652 7.142143 38 H 7.237571 7.865305 8.396898 8.771658 8.476545 39 H 9.261879 9.714682 10.001594 10.371866 10.229782 40 H 8.306383 8.542940 8.202888 8.235170 8.266152 41 H 5.937009 6.333117 6.118828 6.072953 5.935554 42 H 4.305254 5.242186 5.253394 4.230481 2.932719 43 H 4.676237 5.872497 6.281185 5.509591 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096942 4.721642 3.025051 2.507421 1.400788 27 C 7.281527 5.973491 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209630 4.268498 2.793600 29 C 6.486122 5.516508 4.953227 3.763932 2.421399 30 C 5.124793 4.130412 3.771742 2.484810 1.400264 31 C 8.829763 7.726979 6.623925 5.706902 4.232017 32 H 6.321304 7.339926 9.052541 9.476330 10.909267 33 H 4.999061 6.449851 8.782960 8.594987 9.769450 34 H 2.969139 3.077016 4.280065 4.703072 6.054291 35 H 4.841392 5.243122 6.652489 6.263836 6.981044 36 H 1.085548 2.129266 4.483626 3.906539 4.937327 37 H 4.931063 3.482312 1.080016 2.211309 2.944225 38 H 6.291858 4.839878 2.725613 2.734131 2.161298 39 H 8.227173 6.869161 5.071899 4.655412 3.406644 40 H 6.949094 6.155186 5.896397 4.634514 3.406246 41 H 4.466432 3.729714 4.035395 2.673208 2.145416 42 H 2.752651 4.145292 6.481076 6.199357 7.341290 43 H 3.076889 4.101363 6.080547 6.111892 7.380169 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414728 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926645 13.249837 13.639908 12.770320 11.392986 33 H 11.046711 12.169661 12.156918 11.016206 9.767010 34 H 6.987725 8.268391 8.716410 7.998918 6.666720 35 H 8.113777 8.972430 8.842458 7.824559 6.827698 36 H 6.255980 7.319337 7.302884 6.216856 4.927134 37 H 2.915000 4.248628 5.283832 5.309263 4.310820 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149288 1.083499 42 H 8.599513 9.712803 9.737408 8.652841 7.386897 43 H 8.469158 9.681048 9.932954 9.029717 7.719410 31 32 33 34 35 31 C 0.000000 32 H 15.055164 0.000000 33 H 13.448024 4.165316 0.000000 34 H 10.114860 5.563432 6.090522 0.000000 35 H 9.972454 8.010243 6.995559 4.185517 0.000000 36 H 8.621948 6.890953 4.865853 3.979690 5.081198 37 H 6.626604 9.742621 9.760787 4.969233 7.443501 38 H 4.587934 11.772316 11.255430 6.879422 8.490022 39 H 2.672046 14.060921 13.148010 9.054545 9.897419 40 H 2.673183 13.251731 11.202790 8.614200 7.985237 41 H 4.603185 10.767601 8.885507 6.259300 6.130376 42 H 11.044847 5.193441 2.568808 4.792209 6.214296 43 H 11.292356 4.797414 3.536024 4.764029 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605469 2.255814 0.000000 39 H 8.318934 4.703375 2.462611 0.000000 40 H 6.540180 6.331050 4.957273 4.297940 0.000000 41 H 4.123352 4.781267 4.293427 4.957437 2.486198 42 H 2.492684 7.489865 8.827414 10.679860 8.921177 43 H 3.226469 6.963455 8.497925 10.548402 9.471119 41 42 43 41 H 0.000000 42 H 6.570998 0.000000 43 H 7.095768 1.782416 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): 0.3255873 0.0636694 0.0617263 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 2864.6321477853 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2998. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1969 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2998. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1850 687. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001593 -0.000000438 0.000000002 2 9 -0.000000685 -0.000002229 0.000000379 3 9 -0.000001802 0.000001321 -0.000000088 4 8 0.000001115 0.000000752 -0.000000150 5 1 0.000001231 0.000000898 -0.000000252 6 7 -0.000000546 0.000002465 -0.000000390 7 7 0.000000642 0.000001768 -0.000000349 8 7 -0.000000069 0.000002142 -0.000000390 9 7 0.000000200 -0.000000175 0.000000041 10 7 -0.000000256 -0.000002109 0.000000355 11 6 0.000000239 0.000001907 -0.000000290 12 6 -0.000000794 0.000002556 -0.000000312 13 6 -0.000000017 0.000002038 -0.000000360 14 6 0.000000295 0.000001155 -0.000000193 15 6 -0.000000556 0.000000196 -0.000000120 16 6 -0.000000204 -0.000000711 0.000000162 17 6 -0.000000877 -0.000001298 0.000000276 18 6 -0.000001826 -0.000001269 0.000000314 19 6 -0.000002150 -0.000000196 0.000000125 20 6 -0.000001598 0.000000420 0.000000045 21 6 -0.000000072 0.000000623 -0.000000025 22 6 0.000000538 0.000000075 -0.000000050 23 6 0.000001678 -0.000000888 0.000000058 24 6 0.000000865 -0.000000721 0.000000089 25 6 0.000000630 -0.000001012 0.000000139 26 6 0.000001368 -0.000001467 0.000000111 27 6 0.000001109 -0.000001837 0.000000220 28 6 0.000000170 -0.000001594 0.000000240 29 6 -0.000000510 -0.000001048 0.000000140 30 6 -0.000000309 -0.000000872 0.000000103 31 6 -0.000000109 -0.000001810 0.000000433 32 1 0.000000685 0.000001774 -0.000000355 33 1 -0.000001409 0.000002883 -0.000000410 34 1 0.000000517 -0.000000877 0.000000110 35 1 -0.000002325 -0.000001760 0.000000422 36 1 -0.000000601 0.000001084 -0.000000159 37 1 0.000002286 -0.000001366 0.000000100 38 1 0.000002055 -0.000001623 0.000000180 39 1 0.000001635 -0.000002146 0.000000295 40 1 -0.000001250 -0.000000930 0.000000225 41 1 -0.000000835 -0.000000442 0.000000115 42 1 -0.000000649 0.000002288 -0.000000345 43 1 0.000000601 0.000002470 -0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002883 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 0.000000200 RMS 0.000000041 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 118 DE= -3.37D-11 DEPred=-7.76D-12 R= 4.34D+00 Trust test= 4.34D+00 RLast= 2.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-4.59440924D-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= 2.24700282D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 -0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 -0.00000 0.00000 -0.00000 -0.00000 2.60288 R15 2.18766 -0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 -0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 -0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 -0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 -0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 -0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 -0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 -0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A7 2.27677 -0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90258 -0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 -0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 -0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 -0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10532 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.19238 D60 -2.54930 0.00000 0.00000 -0.00000 -0.00000 -2.54930 D61 2.32753 0.00000 0.00000 -0.00000 -0.00000 2.32753 D62 -0.02939 0.00000 0.00000 -0.00000 -0.00000 -0.02939 D63 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D64 -0.20508 0.00000 0.00000 -0.00000 -0.00000 -0.20508 D65 -0.01840 0.00000 0.00000 -0.00000 -0.00000 -0.01840 D66 2.92186 0.00000 0.00000 -0.00000 -0.00000 2.92186 D67 -2.82269 0.00000 0.00000 -0.00000 -0.00000 -2.82269 D68 0.53623 0.00000 0.00000 -0.00000 -0.00000 0.53623 D69 0.51590 0.00000 0.00000 -0.00000 -0.00000 0.51590 D70 -2.40836 -0.00000 0.00000 -0.00000 -0.00000 -2.40836 D71 -0.28212 -0.00000 0.00000 -0.00000 -0.00000 -0.28212 D72 2.62557 0.00000 0.00000 0.00000 0.00000 2.62557 D73 2.72193 0.00000 0.00000 0.00001 0.00001 2.72194 D74 -0.25477 0.00000 0.00000 0.00000 0.00000 -0.25477 D75 -0.14304 0.00000 0.00000 -0.00001 -0.00001 -0.14305 D76 2.98585 -0.00000 0.00000 -0.00001 -0.00001 2.98584 D77 1.17346 0.00000 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-0.00000 -0.00599 D96 3.13684 0.00000 0.00000 -0.00000 -0.00000 3.13684 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12770 -0.00000 0.00000 -0.00001 -0.00001 3.12770 D100 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 D103 3.13534 -0.00000 0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 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 0.000034 0.000004 NO Predicted change in Energy=-2.330306D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582879 5.331210 7.264141 2 9 0 -1.125998 7.964924 3.820208 3 9 0 3.877098 9.621372 3.832063 4 8 0 3.100060 5.639935 4.899423 5 1 0 3.275080 5.388970 3.970583 6 7 0 5.296554 7.400554 0.961295 7 7 0 4.416029 5.999736 2.488761 8 7 0 4.967718 7.072055 3.097034 9 7 0 2.037247 7.549118 8.475044 10 7 0 -0.334683 9.377307 15.478926 11 6 0 4.635395 6.244788 1.209164 12 6 0 5.483601 7.895711 2.170858 13 6 0 4.926131 7.189516 4.545752 14 6 0 3.519081 6.945287 5.055739 15 6 0 2.407026 8.020746 4.910691 16 6 0 1.047493 7.532791 4.565265 17 6 0 0.103315 8.392315 4.139249 18 6 0 0.339757 9.824189 4.264387 19 6 0 1.628862 10.191347 4.201979 20 6 0 2.656125 9.361248 4.347045 21 6 0 3.043496 7.598261 6.287085 22 6 0 2.260645 6.935973 7.350809 23 6 0 0.956784 5.544714 8.846189 24 6 0 1.298771 6.773334 9.341066 25 6 0 0.947366 7.316159 10.666791 26 6 0 0.338612 6.517207 11.643163 27 6 0 0.005178 7.042988 12.881089 28 6 0 0.283827 8.385915 13.160691 29 6 0 0.897009 9.192522 12.196464 30 6 0 1.225065 8.656926 10.959995 31 6 0 -0.058790 8.935564 14.445037 32 1 0 4.306301 5.565836 0.436146 33 1 0 5.967361 8.828061 2.423261 34 1 0 0.817137 6.480080 4.671910 35 1 0 -0.478093 10.459470 4.598584 36 1 0 3.666276 8.391697 6.688358 37 1 0 0.375606 4.764118 9.314524 38 1 0 0.129800 5.471876 11.442298 39 1 0 -0.464982 6.421843 13.635072 40 1 0 1.111104 10.231522 12.420747 41 1 0 1.700032 9.271276 10.204382 42 1 0 5.297151 8.175397 4.815672 43 1 0 5.570574 6.422144 4.984055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112254 0.000000 3 F 5.953830 5.270193 0.000000 4 O 2.826489 4.942656 4.194626 0.000000 5 H 3.703296 5.101728 4.277247 0.977936 0.000000 6 N 7.602594 7.052735 3.897204 4.840788 4.145919 7 N 5.592667 6.028995 3.900148 2.769932 1.967384 8 N 5.643798 6.201094 2.868577 2.964409 2.541827 9 N 2.567460 5.643271 5.407084 4.190420 5.146711 10 N 9.355782 11.770587 12.387417 11.734194 12.703510 11 C 6.842165 6.555156 4.342341 4.042414 3.195046 12 C 6.908967 6.812631 2.884156 4.267887 3.794776 13 C 4.692576 6.144586 2.742944 2.420913 2.509732 14 C 3.351292 4.913547 2.964286 1.379839 1.912909 15 C 3.667635 3.697909 2.426222 2.479654 2.926357 16 C 3.523851 2.337929 3.592551 2.812045 3.148294 17 C 4.617838 1.340022 3.980752 4.139317 4.371341 18 C 5.543531 2.408858 3.569429 5.052775 5.326688 19 C 5.744553 3.562578 2.348675 4.833861 5.081968 20 C 5.089451 4.065923 1.350425 3.788189 4.037799 21 C 2.868373 4.858456 3.288617 2.400801 3.209482 22 C 1.744174 4.999323 4.712310 2.897176 3.853339 23 C 1.714776 5.954484 7.091463 4.492178 5.400952 24 C 2.544417 6.146483 6.716264 4.925183 5.887643 25 C 3.990229 7.182996 7.785297 6.380153 7.346530 26 C 4.704319 8.089474 9.119759 7.339838 8.292420 27 C 6.080249 9.177640 10.174709 8.674897 9.634580 28 C 6.766688 9.455658 10.072798 9.149870 10.118664 29 C 6.301425 8.704091 8.889772 8.409584 9.369490 30 C 4.984752 7.548702 7.666215 7.024839 7.983355 31 C 8.200714 10.722316 11.340051 10.581032 11.550203 32 H 7.354835 6.835011 5.306961 4.623998 3.686048 33 H 7.408493 7.280948 2.642586 4.951458 4.633565 34 H 2.936992 2.589582 4.465022 2.443224 2.779183 35 H 6.136110 2.692287 4.500850 6.010125 6.339610 36 H 3.746819 5.601277 3.116884 3.330628 4.068869 37 H 2.446052 6.533565 8.118543 5.261447 6.111881 38 H 4.425859 8.117178 9.443318 7.187483 8.107169 39 H 6.780264 9.957389 11.188817 9.467442 10.414280 40 H 7.129251 9.171224 9.043699 9.033766 9.976891 41 H 4.917608 7.102864 6.743043 6.579461 7.510880 42 H 5.280172 6.503237 2.252750 3.356008 3.545013 43 H 4.721296 6.969848 3.798685 2.592769 2.713644 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350639 0.000000 9 N 8.191556 6.625313 6.143146 0.000000 10 N 15.696497 14.238036 13.665317 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825897 15.431800 12 C 1.320307 2.198976 1.342515 7.193069 14.599734 13 C 3.609721 2.430431 1.454067 4.890225 12.328702 14 C 4.486776 2.878882 2.439497 3.775194 11.375810 15 C 4.932722 3.739829 3.278187 3.614385 11.002037 16 C 5.573205 4.243720 4.211430 4.033143 11.154401 17 C 6.168689 5.200774 5.147010 4.821845 11.390801 18 C 6.430728 5.864749 5.509535 5.078095 11.243685 19 C 5.634050 5.317238 4.700940 5.040559 11.475527 20 C 4.720116 4.224955 3.485168 4.550516 11.526663 21 C 5.786139 4.343547 3.762439 2.408758 9.953243 22 C 7.089321 5.400161 5.043943 1.299906 8.874803 23 C 9.189631 7.251919 7.174479 2.307117 7.768518 24 C 9.305710 7.567684 7.248333 1.377382 6.864560 25 C 10.635752 8.980244 8.574616 2.458834 5.389678 26 C 11.809479 10.034749 9.735132 3.739944 4.831830 27 C 13.046379 11.337745 10.970659 4.878391 3.509033 28 C 13.225870 11.690126 11.177757 5.072475 2.596079 29 C 12.198204 10.808186 10.191500 4.224912 3.510808 30 C 10.868739 9.434231 8.851295 2.839341 4.834512 31 C 14.589286 13.099452 12.550522 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585214 16.197262 33 H 2.150605 3.226506 2.129980 7.328408 14.507509 34 H 5.889067 4.236613 4.478614 4.134651 11.247765 35 H 7.478863 6.949317 6.586812 5.461137 10.934966 36 H 6.036507 4.890830 4.041387 2.560454 9.708409 37 H 10.047038 8.027628 8.066675 3.349926 7.732133 38 H 11.843420 9.940636 9.778009 4.093640 5.635824 39 H 13.956282 12.175496 11.873805 5.844466 3.485907 40 H 12.524034 11.290478 10.572952 4.860206 3.488903 41 H 10.093029 8.809678 8.125807 2.463768 5.654390 42 H 3.931489 3.305207 2.068721 4.940668 12.118875 43 H 4.149093 2.781707 2.084866 5.093278 12.399491 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617345 1.516419 0.000000 15 C 4.671291 4.121606 2.677688 1.553807 0.000000 16 C 5.078918 5.054102 3.893847 2.587367 1.485177 17 C 5.808358 5.750536 4.987136 3.821165 2.457697 18 C 6.371735 5.878862 5.296743 4.361469 2.818460 19 C 5.794092 4.924876 4.472264 3.852108 2.412327 20 C 4.845217 3.857228 3.147829 2.661542 1.475362 21 C 5.491021 4.794363 2.596849 1.472674 1.574181 22 C 6.620950 6.175794 3.877814 2.617459 2.674385 23 C 8.505671 8.401149 6.079050 4.784818 4.870532 24 C 8.805694 8.377614 6.027104 4.829427 4.734183 25 C 10.207649 9.648533 7.301625 6.183459 5.979944 26 C 11.287377 10.867186 8.477651 7.327536 7.201746 27 C 12.582124 12.060236 9.680655 8.578645 8.381654 28 C 12.898045 12.167760 9.858982 8.844915 8.526654 29 C 11.974365 11.100960 8.875767 7.931915 7.532310 30 C 10.607896 9.796096 7.549416 6.561436 6.196437 31 C 14.299090 13.507585 11.220247 10.243108 9.890444 32 H 1.080202 3.134259 4.461994 4.885002 5.445676 33 H 3.149835 1.080281 2.876449 4.058184 4.417584 34 H 5.159948 5.480434 4.171695 2.768436 2.226750 35 H 7.443082 6.928817 6.316726 5.341898 3.790607 36 H 5.964056 4.894535 2.761020 2.186141 2.209845 37 H 9.275508 9.323650 7.023604 5.725048 5.841749 38 H 11.207802 10.977148 8.574231 7.378774 7.371865 39 H 13.433107 12.999466 10.595714 9.473737 9.323076 40 H 12.410248 11.385735 9.264112 8.416711 7.935230 41 H 9.934280 8.985827 6.838240 5.935292 5.485146 42 H 4.143919 2.666089 1.087416 2.175393 2.895819 43 H 3.893046 3.176954 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456650 0.000000 19 C 2.745522 2.359608 1.341824 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636850 3.726712 4.044288 3.615654 2.649893 22 C 3.096318 4.133899 4.643016 4.572936 3.880845 23 C 4.720910 5.567093 6.299805 6.603907 6.139706 24 C 4.842333 5.577554 6.000008 6.180776 5.786186 25 C 6.106191 6.669283 6.902911 7.108090 6.858676 26 C 7.185441 7.738225 8.085942 8.398528 8.166564 27 C 8.395192 8.845907 9.060605 9.374192 9.232104 28 C 8.671353 9.023251 9.011991 9.237275 9.179294 29 C 7.811053 8.135662 7.976677 8.089812 8.045889 30 C 6.495212 6.917435 6.854008 6.941778 6.802580 31 C 10.039996 10.321369 10.227127 10.456835 10.465247 32 H 5.615903 6.274316 6.965807 6.538006 5.694152 33 H 5.520055 6.125482 6.004327 4.883129 3.866460 34 H 1.082884 2.109482 3.402504 3.827955 3.433445 35 H 3.300602 2.195940 1.088186 2.160659 3.330568 36 H 3.478975 4.380942 4.358142 3.684003 2.728036 37 H 5.538270 6.326249 7.149089 7.560660 7.142144 38 H 7.237618 7.865380 8.396971 8.771706 8.476565 39 H 9.261921 9.714750 10.001664 10.371914 10.229802 40 H 8.306370 8.542923 8.202871 8.235159 8.266143 41 H 5.936984 6.333082 6.118791 6.072927 5.935537 42 H 4.305257 5.242188 5.253398 4.230486 2.932724 43 H 4.676235 5.872494 6.281184 5.509594 4.187855 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096937 4.721639 3.025052 2.507420 1.400788 27 C 7.281524 5.973489 4.408037 3.778605 2.421870 28 C 7.448667 6.305939 5.209628 4.268497 2.793600 29 C 6.486126 5.516510 4.953223 3.763932 2.421399 30 C 5.124797 4.130414 3.771739 2.484810 1.400264 31 C 8.829764 7.726979 6.623923 5.706902 4.232016 32 H 6.321307 7.339929 9.052544 9.476333 10.909270 33 H 4.999053 6.449842 8.782953 8.594978 9.769441 34 H 2.969140 3.077020 4.280072 4.703082 6.054303 35 H 4.841398 5.243134 6.652507 6.263863 6.981079 36 H 1.085548 2.129266 4.483626 3.906538 4.937326 37 H 4.931064 3.482313 1.080016 2.211309 2.944223 38 H 6.291849 4.839873 2.725618 2.734130 2.161298 39 H 8.227168 6.869158 5.071900 4.655412 3.406643 40 H 6.949101 6.155189 5.896393 4.634514 3.406246 41 H 4.466441 3.729719 4.035391 2.673208 2.145416 42 H 2.752654 4.145294 6.481076 6.199355 7.341288 43 H 3.076892 4.101363 6.080545 6.111888 7.380163 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926646 13.249839 13.639912 12.770325 11.392991 33 H 11.046694 12.169645 12.156910 11.016206 9.767010 34 H 6.987756 8.268419 8.716423 7.998914 6.666714 35 H 8.113848 8.972501 8.842501 7.824566 6.827697 36 H 6.255969 7.319329 7.302883 6.216864 4.927143 37 H 2.915004 4.248629 5.283828 5.309256 4.310812 38 H 1.084743 2.134020 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395477 2.149288 1.083499 42 H 8.599496 9.712789 9.737406 8.652854 7.386911 43 H 8.469131 9.681024 9.932949 9.029731 7.719427 31 32 33 34 35 31 C 0.000000 32 H 15.055169 0.000000 33 H 13.448016 4.165316 0.000000 34 H 10.114873 5.563434 6.090504 0.000000 35 H 9.972499 8.010242 6.995527 4.185516 0.000000 36 H 8.621947 6.890956 4.865845 3.979690 5.081204 37 H 6.626599 9.742624 9.760781 4.969239 7.443515 38 H 4.587934 11.772315 11.255405 6.879467 8.490115 39 H 2.672046 14.060923 13.147989 9.054584 9.897510 40 H 2.673183 13.251739 11.202797 8.614186 7.985219 41 H 4.603185 10.767607 8.885515 6.259276 6.130335 42 H 11.044846 5.193442 2.568810 4.792211 6.214303 43 H 11.292351 4.797408 3.536034 4.764026 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605450 2.255829 0.000000 39 H 8.318922 4.703379 2.462612 0.000000 40 H 6.540195 6.331041 4.957273 4.297940 0.000000 41 H 4.123373 4.781258 4.293427 4.957438 2.486198 42 H 2.492687 7.489866 8.827385 10.679838 8.921199 43 H 3.226474 6.963455 8.497879 10.548366 9.471147 41 42 43 41 H 0.000000 42 H 6.571028 0.000000 43 H 7.095806 1.782416 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): 0.3255869 0.0636694 0.0617263 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 2864.6317316131 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000055 0.000041 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1664. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3321 2664. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3299 2681. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001615 -0.000000467 -0.000000032 2 9 -0.000000444 -0.000002182 0.000000472 3 9 -0.000001673 0.000001367 -0.000000205 4 8 0.000001221 0.000000650 -0.000000331 5 1 0.000001155 0.000000933 -0.000000085 6 7 -0.000000485 0.000002372 -0.000000366 7 7 0.000000582 0.000001674 -0.000000258 8 7 -0.000000088 0.000002119 -0.000000336 9 7 0.000000256 -0.000000025 -0.000000127 10 7 -0.000000283 -0.000002136 0.000000314 11 6 0.000000287 0.000002205 -0.000000457 12 6 -0.000000807 0.000002523 -0.000000522 13 6 0.000000008 0.000002039 -0.000000244 14 6 0.000000216 0.000000935 -0.000000115 15 6 -0.000000483 0.000000109 0.000000237 16 6 -0.000000446 -0.000000650 0.000000005 17 6 -0.000000922 -0.000001193 0.000000173 18 6 -0.000002046 -0.000001138 0.000000361 19 6 -0.000002596 -0.000000294 0.000000206 20 6 -0.000001305 0.000000501 0.000000022 21 6 -0.000000095 0.000000705 -0.000000189 22 6 0.000000503 0.000000023 0.000000105 23 6 0.000001690 -0.000001112 0.000000001 24 6 0.000000937 -0.000000658 -0.000000065 25 6 0.000000631 -0.000000953 0.000000115 26 6 0.000001214 -0.000001614 0.000000317 27 6 0.000001041 -0.000001691 0.000000274 28 6 0.000000165 -0.000001580 0.000000222 29 6 -0.000000533 -0.000001129 0.000000328 30 6 -0.000000219 -0.000000667 0.000000185 31 6 -0.000000020 -0.000001830 0.000000338 32 1 0.000000660 0.000001764 -0.000000269 33 1 -0.000001397 0.000002848 -0.000000368 34 1 0.000000546 -0.000000903 0.000000134 35 1 -0.000002134 -0.000001899 0.000000366 36 1 -0.000000604 0.000001040 -0.000000156 37 1 0.000002287 -0.000001356 0.000000083 38 1 0.000002006 -0.000001600 0.000000120 39 1 0.000001604 -0.000002102 0.000000227 40 1 -0.000001208 -0.000000999 0.000000216 41 1 -0.000000770 -0.000000484 0.000000099 42 1 -0.000000678 0.000002349 -0.000000345 43 1 0.000000612 0.000002505 -0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002848 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 0.000000311 RMS 0.000000068 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 119 DE= -4.87D-11 DEPred=-2.33D-11 R= 2.09D+00 Trust test= 2.09D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-6.20254835D-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= 2.24700267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 -0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 -0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 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2.58511 R35 2.04093 -0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 -0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 -0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10532 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0.00000 -0.00599 D96 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12770 0.00000 0.00000 0.00001 0.00001 3.12770 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 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 0.000035 0.000004 NO Predicted change in Energy=-2.494135D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582913 5.331193 7.264152 2 9 0 -1.126006 7.964896 3.820242 3 9 0 3.877077 9.621371 3.832046 4 8 0 3.100078 5.639929 4.899423 5 1 0 3.275086 5.388971 3.970580 6 7 0 5.296555 7.400568 0.961287 7 7 0 4.416016 5.999756 2.488750 8 7 0 4.967716 7.072067 3.097026 9 7 0 2.037254 7.549114 8.475043 10 7 0 -0.334705 9.377328 15.478909 11 6 0 4.635384 6.244809 1.209154 12 6 0 5.483608 7.895720 2.170852 13 6 0 4.926134 7.189526 4.545745 14 6 0 3.519088 6.945285 5.055737 15 6 0 2.407027 8.020737 4.910696 16 6 0 1.047494 7.532774 4.565279 17 6 0 0.103306 8.392293 4.139274 18 6 0 0.339740 9.824169 4.264415 19 6 0 1.628843 10.191332 4.201995 20 6 0 2.656114 9.361241 4.347048 21 6 0 3.043506 7.598256 6.287086 22 6 0 2.260661 6.935965 7.350813 23 6 0 0.956812 5.544700 8.846198 24 6 0 1.298783 6.773328 9.341068 25 6 0 0.947369 7.316159 10.666788 26 6 0 0.338559 6.517226 11.643141 27 6 0 0.005119 7.043013 12.881063 28 6 0 0.283818 8.385926 13.160681 29 6 0 0.897055 9.192514 12.196473 30 6 0 1.225116 8.656913 10.960007 31 6 0 -0.058805 8.935581 14.445022 32 1 0 4.306281 5.565862 0.436134 33 1 0 5.967377 8.828064 2.423257 34 1 0 0.817146 6.480061 4.671922 35 1 0 -0.478109 10.459444 4.598625 36 1 0 3.666284 8.391694 6.688357 37 1 0 0.375645 4.764099 9.314536 38 1 0 0.129701 5.471906 11.442264 39 1 0 -0.465086 6.421883 13.635031 40 1 0 1.111188 10.231504 12.420767 41 1 0 1.700126 9.271248 10.204409 42 1 0 5.297146 8.175410 4.815663 43 1 0 5.570586 6.422160 4.984044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112255 0.000000 3 F 5.953836 5.270189 0.000000 4 O 2.826491 4.942660 4.194628 0.000000 5 H 3.703296 5.101725 4.277242 0.977936 0.000000 6 N 7.602602 7.052758 3.897197 4.840794 4.145927 7 N 5.592666 6.028985 3.900128 2.769930 1.967384 8 N 5.643800 6.201100 2.868571 2.964410 2.541832 9 N 2.567461 5.643248 5.407090 4.190422 5.146711 10 N 9.355784 11.770540 12.387416 11.734198 12.703512 11 C 6.842169 6.555158 4.342322 4.042416 3.195050 12 C 6.908974 6.812655 2.884160 4.267893 3.794784 13 C 4.692576 6.144587 2.742947 2.420914 2.509736 14 C 3.351293 4.913548 2.964290 1.379840 1.912908 15 C 3.667637 3.697909 2.426224 2.479655 2.926352 16 C 3.523854 2.337929 3.592549 2.812048 3.148289 17 C 4.617839 1.340022 3.980750 4.139320 4.371337 18 C 5.543531 2.408859 3.569429 5.052778 5.326686 19 C 5.744551 3.562576 2.348675 4.833860 5.081963 20 C 5.089454 4.065924 1.350424 3.788190 4.037795 21 C 2.868373 4.858453 3.288625 2.400802 3.209482 22 C 1.744174 4.999314 4.712317 2.897178 3.853339 23 C 1.714776 5.954469 7.091468 4.492180 5.400953 24 C 2.544417 6.146458 6.716269 4.925186 5.887644 25 C 3.990230 7.182961 7.785300 6.380157 7.346532 26 C 4.704321 8.089403 9.119761 7.339848 8.292427 27 C 6.080251 9.177569 10.174709 8.674905 9.634586 28 C 6.766690 9.455616 10.072799 9.149874 10.118665 29 C 6.301427 8.704083 8.889774 8.409584 9.369487 30 C 4.984754 7.548702 7.666218 7.024838 7.983352 31 C 8.200716 10.722271 11.340050 10.581036 11.550204 32 H 7.354837 6.835005 5.306937 4.623998 3.686049 33 H 7.408502 7.280983 2.642608 4.951465 4.633574 34 H 2.936998 2.589581 4.465019 2.443226 2.779177 35 H 6.136106 2.692289 4.500851 6.010126 6.339607 36 H 3.746817 5.601275 3.116897 3.330628 4.068869 37 H 2.446051 6.533554 8.118548 5.261448 6.111881 38 H 4.425861 8.117081 9.443320 7.187498 8.107181 39 H 6.780265 9.957297 11.188816 9.467454 10.414288 40 H 7.129253 9.171236 9.043701 9.033762 9.976885 41 H 4.917609 7.102898 6.743049 6.579454 7.510873 42 H 5.280170 6.503235 2.252754 3.356008 3.545016 43 H 4.721296 6.969851 3.798687 2.592770 2.713653 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191559 6.625309 6.143147 0.000000 10 N 15.696497 14.238033 13.665318 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825895 15.431797 12 C 1.320307 2.198975 1.342515 7.193074 14.599736 13 C 3.609721 2.430432 1.454067 4.890227 12.328706 14 C 4.486780 2.878876 2.439497 3.775195 11.375810 15 C 4.932729 3.739816 3.278186 3.614378 11.002025 16 C 5.573218 4.243708 4.211432 4.033131 11.154379 17 C 6.168708 5.200763 5.147015 4.821825 11.390762 18 C 6.430748 5.864738 5.509540 5.078071 11.243638 19 C 5.634063 5.317223 4.700941 5.040541 11.475491 20 C 4.720121 4.224939 3.485166 4.550510 11.526647 21 C 5.786143 4.343541 3.762439 2.408758 9.953241 22 C 7.089327 5.400157 5.043944 1.299906 8.874803 23 C 9.189638 7.251918 7.174481 2.307116 7.768521 24 C 9.305715 7.567682 7.248336 1.377382 6.864561 25 C 10.635756 8.980242 8.574618 2.458834 5.389678 26 C 11.809489 10.034755 9.735144 3.739947 4.831830 27 C 13.046387 11.337750 10.970670 4.878394 3.509033 28 C 13.225872 11.690123 11.177759 5.072475 2.596079 29 C 12.198199 10.808176 10.191492 4.224909 3.510808 30 C 10.868736 9.434221 8.851286 2.839337 4.834513 31 C 14.589286 13.099448 12.550523 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585209 16.197255 33 H 2.150605 3.226506 2.129979 7.328417 14.507514 34 H 5.889079 4.236602 4.478616 4.134642 11.247750 35 H 7.478883 6.949306 6.586815 5.461106 10.934903 36 H 6.036509 4.890825 4.041386 2.560455 9.708408 37 H 10.047045 8.027627 8.066676 3.349926 7.732139 38 H 11.843437 9.940650 9.778032 4.093647 5.635823 39 H 13.956293 12.175505 11.873821 5.844470 3.485906 40 H 12.524024 11.290463 10.572937 4.860201 3.488904 41 H 10.093020 8.809661 8.125789 2.463759 5.654391 42 H 3.931488 3.305206 2.068721 4.940668 12.118876 43 H 4.149091 2.781717 2.084867 5.093283 12.399502 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539607 0.000000 14 C 4.066077 3.617351 1.516418 0.000000 15 C 4.671285 4.121617 2.677686 1.553806 0.000000 16 C 5.078915 5.054119 3.893848 2.587368 1.485177 17 C 5.808357 5.750558 4.987137 3.821166 2.457698 18 C 6.371734 5.878886 5.296744 4.361470 2.818461 19 C 5.794086 4.924895 4.472263 3.852107 2.412325 20 C 4.845207 3.857240 3.147828 2.661543 1.475363 21 C 5.491018 4.794368 2.596848 1.472674 1.574180 22 C 6.620950 6.175800 3.877815 2.617460 2.674383 23 C 8.505673 8.401156 6.079052 4.784818 4.870529 24 C 8.805694 8.377620 6.027107 4.829428 4.734176 25 C 10.207648 9.648538 7.301629 6.183460 5.979936 26 C 11.287382 10.867200 8.477669 7.327543 7.201731 27 C 12.582128 12.060248 9.680671 8.578651 8.381638 28 C 12.898043 12.167764 9.858986 8.844916 8.526643 29 C 11.974357 11.100956 8.875758 7.931910 7.532305 30 C 10.607889 9.796092 7.549405 6.561431 6.196434 31 C 14.299086 13.507587 11.220251 10.243109 9.890432 32 H 1.080202 3.134259 4.461995 4.884998 5.445666 33 H 3.149835 1.080281 2.876447 4.058193 4.417604 34 H 5.159946 5.480448 4.171696 2.768436 2.226750 35 H 7.443082 6.928841 6.316724 5.341896 3.790606 36 H 5.964053 4.894539 2.761017 2.186141 2.209845 37 H 9.275510 9.323656 7.023605 5.725048 5.841747 38 H 11.207814 10.977170 8.574262 7.378788 7.371847 39 H 13.433114 12.999483 10.595738 9.473746 9.323057 40 H 12.410236 11.385724 9.264093 8.416703 7.935229 41 H 9.934268 8.985814 6.838215 5.935280 5.485152 42 H 4.143918 2.666088 1.087416 2.175393 2.895814 43 H 3.893052 3.176948 1.093744 2.118359 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745519 2.359605 1.341824 0.000000 20 C 2.445112 2.738404 2.363624 1.328675 0.000000 21 C 2.636849 3.726710 4.044284 3.615649 2.649894 22 C 3.096313 4.133891 4.643007 4.572927 3.880845 23 C 4.720903 5.567081 6.299791 6.603895 6.139704 24 C 4.842320 5.577533 5.999983 6.180757 5.786180 25 C 6.106175 6.669254 6.902877 7.108064 6.858665 26 C 7.185406 7.738168 8.085881 8.398485 8.166545 27 C 8.395158 8.845851 9.060542 9.374146 9.232084 28 C 8.671333 9.023216 9.011948 9.237242 9.179279 29 C 7.811049 8.135653 7.976661 8.089797 8.045883 30 C 6.495213 6.917433 6.854001 6.941769 6.802578 31 C 10.039975 10.321332 10.227081 10.456800 10.465231 32 H 5.615894 6.274309 6.965799 6.537993 5.694137 33 H 5.520080 6.125515 6.004364 4.883164 3.866486 34 H 1.082884 2.109482 3.402504 3.827952 3.433445 35 H 3.300602 2.195941 1.088185 2.160659 3.330569 36 H 3.478975 4.380940 4.358138 3.684000 2.728038 37 H 5.538266 6.326239 7.149078 7.560651 7.142142 38 H 7.237572 7.865305 8.396893 8.771653 8.476543 39 H 9.261878 9.714679 10.001586 10.371858 10.229777 40 H 8.306377 8.542930 8.202873 8.235156 8.266142 41 H 5.937004 6.333108 6.118815 6.072941 5.935545 42 H 4.305254 5.242186 5.253394 4.230482 2.932720 43 H 4.676237 5.872496 6.281185 5.509592 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863657 3.586778 2.540218 1.475023 0.000000 26 C 6.096941 4.721642 3.025052 2.507421 1.400789 27 C 7.281526 5.973491 4.408038 3.778606 2.421870 28 C 7.448665 6.305939 5.209631 4.268498 2.793600 29 C 6.486121 5.516508 4.953227 3.763932 2.421399 30 C 5.124791 4.130411 3.771743 2.484811 1.400264 31 C 8.829762 7.726979 6.623926 5.706903 4.232017 32 H 6.321302 7.339926 9.052544 9.476331 10.909267 33 H 4.999062 6.449852 8.782961 8.594988 9.769450 34 H 2.969140 3.077018 4.280069 4.703074 6.054291 35 H 4.841391 5.243120 6.652487 6.263829 6.981034 36 H 1.085548 2.129266 4.483625 3.906539 4.937327 37 H 4.931063 3.482312 1.080016 2.211309 2.944226 38 H 6.291858 4.839879 2.725614 2.734132 2.161298 39 H 8.227172 6.869161 5.071900 4.655413 3.406644 40 H 6.949093 6.155185 5.896398 4.634514 3.406246 41 H 4.466430 3.729713 4.035395 2.673208 2.145416 42 H 2.752651 4.145292 6.481076 6.199357 7.341290 43 H 3.076891 4.101365 6.080549 6.111896 7.380173 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926647 13.249838 13.639907 12.770316 11.392983 33 H 11.046711 12.169661 12.156916 11.016203 9.767007 34 H 6.987727 8.268392 8.716410 7.998916 6.666719 35 H 8.113768 8.972418 8.842444 7.824543 6.827684 36 H 6.255979 7.319336 7.302883 6.216855 4.927133 37 H 2.915001 4.248629 5.283833 5.309264 4.310820 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599513 9.712803 9.737407 8.652840 7.386896 43 H 8.469163 9.681053 9.932960 9.029722 7.719415 31 32 33 34 35 31 C 0.000000 32 H 15.055163 0.000000 33 H 13.448021 4.165316 0.000000 34 H 10.114859 5.563427 6.090525 0.000000 35 H 9.972438 8.010234 6.995565 4.185516 0.000000 36 H 8.621947 6.890951 4.865853 3.979691 5.081197 37 H 6.626605 9.742625 9.760789 4.969237 7.443498 38 H 4.587934 11.772321 11.255432 6.879425 8.490015 39 H 2.672046 14.060924 13.148010 9.054547 9.897408 40 H 2.673183 13.251726 11.202786 8.614197 7.985219 41 H 4.603185 10.767596 8.885504 6.259297 6.130361 42 H 11.044846 5.193441 2.568808 4.792209 6.214297 43 H 11.292362 4.797416 3.536021 4.764028 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605468 2.255816 0.000000 39 H 8.318934 4.703376 2.462611 0.000000 40 H 6.540179 6.331051 4.957273 4.297940 0.000000 41 H 4.123350 4.781267 4.293427 4.957438 2.486198 42 H 2.492683 7.489865 8.827415 10.679860 8.921175 43 H 3.226471 6.963457 8.497930 10.548408 9.471123 41 42 43 41 H 0.000000 42 H 6.570997 0.000000 43 H 7.095772 1.782417 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): 0.3255874 0.0636694 0.0617264 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 2864.6322188472 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000060 -0.000044 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2295. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1943 33. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2295. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2418 1995. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 4 cycles NFock= 4 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 0.000001716 -0.000000337 -0.000000063 2 9 -0.000000710 -0.000002216 0.000000349 3 9 -0.000001887 0.000001314 -0.000000067 4 8 0.000001041 0.000000807 -0.000000004 5 1 0.000001268 0.000000879 -0.000000370 6 7 -0.000000720 0.000002475 -0.000000324 7 7 0.000000606 0.000001764 -0.000000378 8 7 -0.000000089 0.000002161 -0.000000241 9 7 0.000000184 -0.000000259 0.000000200 10 7 -0.000000243 -0.000002064 0.000000436 11 6 0.000000365 0.000001895 -0.000000314 12 6 -0.000000714 0.000002544 -0.000000411 13 6 0.000000014 0.000002058 -0.000000419 14 6 0.000000327 0.000001099 -0.000000254 15 6 -0.000000640 0.000000330 -0.000000188 16 6 -0.000000089 -0.000000737 0.000000207 17 6 -0.000000949 -0.000001489 0.000000380 18 6 -0.000001780 -0.000001260 0.000000206 19 6 -0.000001680 -0.000000331 0.000000176 20 6 -0.000001820 0.000000504 -0.000000033 21 6 -0.000000123 0.000000582 -0.000000054 22 6 0.000000490 0.000000002 -0.000000209 23 6 0.000001654 -0.000000713 0.000000134 24 6 0.000000762 -0.000000774 0.000000228 25 6 0.000000642 -0.000001068 0.000000140 26 6 0.000001406 -0.000001337 0.000000066 27 6 0.000001150 -0.000001805 0.000000186 28 6 0.000000179 -0.000001561 0.000000273 29 6 -0.000000525 -0.000001114 0.000000105 30 6 -0.000000352 -0.000000941 0.000000148 31 6 -0.000000111 -0.000001936 0.000000215 32 1 0.000000690 0.000001774 -0.000000347 33 1 -0.000001402 0.000002887 -0.000000403 34 1 0.000000520 -0.000000850 0.000000113 35 1 -0.000002461 -0.000001666 0.000000479 36 1 -0.000000556 0.000001137 -0.000000131 37 1 0.000002282 -0.000001361 0.000000115 38 1 0.000002069 -0.000001637 0.000000183 39 1 0.000001645 -0.000002145 0.000000295 40 1 -0.000001255 -0.000000927 0.000000225 41 1 -0.000000855 -0.000000436 0.000000134 42 1 -0.000000646 0.000002279 -0.000000336 43 1 0.000000595 0.000002471 -0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002887 RMS 0.000001105 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 0.000000073 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 120 DE= 1.26D-10 DEPred=-2.49D-11 R=-5.03D+00 Trust test=-5.03D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-8.76116110D-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: 0.43912 0.56088 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 -0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 -0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 -0.00000 0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 0.00000 2.55942 R8 2.49502 -0.00000 -0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 -0.00000 -0.00000 0.00000 -0.00000 2.74779 R13 2.45647 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-0.00000 -0.00132 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 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 0.000020 0.000004 NO Predicted change in Energy=-2.750577D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582895 5.331202 7.264146 2 9 0 -1.126001 7.964912 3.820225 3 9 0 3.877089 9.621372 3.832056 4 8 0 3.100069 5.639932 4.899423 5 1 0 3.275082 5.388970 3.970582 6 7 0 5.296553 7.400561 0.961291 7 7 0 4.416022 5.999745 2.488755 8 7 0 4.967717 7.072060 3.097030 9 7 0 2.037250 7.549116 8.475043 10 7 0 -0.334694 9.377318 15.478917 11 6 0 4.635388 6.244798 1.209159 12 6 0 5.483604 7.895715 2.170855 13 6 0 4.926133 7.189520 4.545749 14 6 0 3.519085 6.945285 5.055738 15 6 0 2.407027 8.020741 4.910694 16 6 0 1.047494 7.532783 4.565272 17 6 0 0.103311 8.392305 4.139261 18 6 0 0.339750 9.824180 4.264402 19 6 0 1.628854 10.191340 4.201988 20 6 0 2.656121 9.361245 4.347047 21 6 0 3.043501 7.598258 6.287086 22 6 0 2.260653 6.935969 7.350811 23 6 0 0.956797 5.544707 8.846193 24 6 0 1.298777 6.773331 9.341067 25 6 0 0.947367 7.316159 10.666790 26 6 0 0.338589 6.517215 11.643153 27 6 0 0.005152 7.042999 12.881077 28 6 0 0.283822 8.385920 13.160686 29 6 0 0.897028 9.192519 12.196467 30 6 0 1.225086 8.656920 10.959999 31 6 0 -0.058798 8.935572 14.445030 32 1 0 4.306290 5.565849 0.436140 33 1 0 5.967368 8.828062 2.423259 34 1 0 0.817142 6.480071 4.671915 35 1 0 -0.478099 10.459458 4.598605 36 1 0 3.666281 8.391695 6.688357 37 1 0 0.375624 4.764110 9.314529 38 1 0 0.129757 5.471889 11.442283 39 1 0 -0.465028 6.421861 13.635054 40 1 0 1.111139 10.231515 12.420754 41 1 0 1.700072 9.271264 10.204393 42 1 0 5.297149 8.175402 4.815668 43 1 0 5.570580 6.422150 4.984049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112254 0.000000 3 F 5.953833 5.270191 0.000000 4 O 2.826489 4.942658 4.194627 0.000000 5 H 3.703296 5.101727 4.277245 0.977936 0.000000 6 N 7.602598 7.052744 3.897200 4.840790 4.145923 7 N 5.592666 6.028989 3.900139 2.769931 1.967384 8 N 5.643798 6.201096 2.868574 2.964409 2.541829 9 N 2.567461 5.643260 5.407087 4.190421 5.146711 10 N 9.355783 11.770563 12.387416 11.734195 12.703511 11 C 6.842166 6.555156 4.342332 4.042415 3.195047 12 C 6.908970 6.812642 2.884158 4.267890 3.794780 13 C 4.692576 6.144586 2.742946 2.420913 2.509734 14 C 3.351292 4.913548 2.964288 1.379840 1.912909 15 C 3.667636 3.697909 2.426223 2.479655 2.926354 16 C 3.523852 2.337929 3.592550 2.812046 3.148291 17 C 4.617838 1.340022 3.980751 4.139319 4.371339 18 C 5.543530 2.408858 3.569429 5.052776 5.326687 19 C 5.744551 3.562577 2.348675 4.833861 5.081966 20 C 5.089452 4.065923 1.350425 3.788190 4.037797 21 C 2.868373 4.858455 3.288621 2.400802 3.209482 22 C 1.744174 4.999319 4.712313 2.897177 3.853339 23 C 1.714776 5.954476 7.091465 4.492179 5.400952 24 C 2.544417 6.146471 6.716266 4.925184 5.887643 25 C 3.990230 7.182979 7.785298 6.380155 7.346531 26 C 4.704320 8.089441 9.119760 7.339843 8.292423 27 C 6.080250 9.177607 10.174709 8.674901 9.634583 28 C 6.766689 9.455637 10.072798 9.149872 10.118664 29 C 6.301426 8.704085 8.889772 8.409584 9.369488 30 C 4.984753 7.548699 7.666216 7.024839 7.983354 31 C 8.200715 10.722293 11.340050 10.581034 11.550203 32 H 7.354835 6.835007 5.306950 4.623998 3.686048 33 H 7.408497 7.280964 2.642596 4.951462 4.633569 34 H 2.936995 2.589582 4.465021 2.443225 2.779180 35 H 6.136108 2.692288 4.500850 6.010126 6.339608 36 H 3.746818 5.601276 3.116890 3.330628 4.068869 37 H 2.446052 6.533559 8.118545 5.261447 6.111881 38 H 4.425860 8.117134 9.443319 7.187490 8.107174 39 H 6.780265 9.957346 11.188817 9.467447 10.414284 40 H 7.129252 9.171226 9.043700 9.033764 9.976889 41 H 4.917608 7.102876 6.743046 6.579458 7.510877 42 H 5.280171 6.503236 2.252752 3.356008 3.545015 43 H 4.721296 6.969849 3.798686 2.592770 2.713648 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191557 6.625311 6.143146 0.000000 10 N 15.696496 14.238034 13.665318 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825895 15.431798 12 C 1.320307 2.198976 1.342515 7.193071 14.599735 13 C 3.609721 2.430432 1.454067 4.890226 12.328704 14 C 4.486778 2.878879 2.439497 3.775194 11.375810 15 C 4.932724 3.739822 3.278186 3.614381 11.002031 16 C 5.573210 4.243714 4.211430 4.033138 11.154390 17 C 6.168697 5.200768 5.147012 4.821835 11.390781 18 C 6.430736 5.864744 5.509537 5.078083 11.243661 19 C 5.634056 5.317230 4.700941 5.040550 11.475509 20 C 4.720118 4.224948 3.485167 4.550513 11.526655 21 C 5.786140 4.343544 3.762439 2.408758 9.953242 22 C 7.089323 5.400159 5.043944 1.299906 8.874803 23 C 9.189633 7.251918 7.174480 2.307117 7.768519 24 C 9.305712 7.567683 7.248334 1.377382 6.864560 25 C 10.635754 8.980243 8.574617 2.458834 5.389678 26 C 11.809483 10.034752 9.735137 3.739945 4.831830 27 C 13.046382 11.337747 10.970664 4.878392 3.509033 28 C 13.225871 11.690125 11.177758 5.072475 2.596079 29 C 12.198201 10.808181 10.191496 4.224911 3.510808 30 C 10.868737 9.434226 8.851291 2.839339 4.834512 31 C 14.589286 13.099450 12.550523 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585211 16.197258 33 H 2.150605 3.226506 2.129980 7.328412 14.507511 34 H 5.889072 4.236607 4.478614 4.134647 11.247758 35 H 7.478872 6.949311 6.586813 5.461122 10.934934 36 H 6.036508 4.890827 4.041386 2.560454 9.708409 37 H 10.047040 8.027628 8.066675 3.349926 7.732136 38 H 11.843427 9.940642 9.778019 4.093643 5.635823 39 H 13.956287 12.175500 11.873812 5.844468 3.485906 40 H 12.524029 11.290471 10.572946 4.860204 3.488904 41 H 10.093025 8.809670 8.125799 2.463764 5.654390 42 H 3.931489 3.305207 2.068721 4.940668 12.118876 43 H 4.149092 2.781712 2.084866 5.093281 12.399497 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617348 1.516418 0.000000 15 C 4.671287 4.121610 2.677687 1.553807 0.000000 16 C 5.078915 5.054109 3.893848 2.587368 1.485177 17 C 5.808357 5.750545 4.987137 3.821165 2.457697 18 C 6.371734 5.878873 5.296744 4.361470 2.818461 19 C 5.794088 4.924885 4.472264 3.852108 2.412326 20 C 4.845212 3.857234 3.147829 2.661543 1.475363 21 C 5.491019 4.794365 2.596849 1.472674 1.574181 22 C 6.620949 6.175797 3.877815 2.617460 2.674384 23 C 8.505671 8.401152 6.079051 4.784818 4.870530 24 C 8.805694 8.377616 6.027105 4.829428 4.734179 25 C 10.207648 9.648535 7.301627 6.183460 5.979940 26 C 11.287379 10.867193 8.477659 7.327539 7.201739 27 C 12.582125 12.060241 9.680662 8.578648 8.381646 28 C 12.898043 12.167762 9.858984 8.844915 8.526648 29 C 11.974361 11.100958 8.875763 7.931913 7.532307 30 C 10.607892 9.796094 7.549412 6.561434 6.196435 31 C 14.299088 13.507586 11.220249 10.243108 9.890438 32 H 1.080202 3.134259 4.461995 4.885000 5.445670 33 H 3.149835 1.080281 2.876448 4.058188 4.417593 34 H 5.159946 5.480440 4.171695 2.768436 2.226750 35 H 7.443081 6.928828 6.316725 5.341897 3.790606 36 H 5.964054 4.894537 2.761019 2.186141 2.209845 37 H 9.275508 9.323653 7.023605 5.725048 5.841748 38 H 11.207807 10.977158 8.574245 7.378780 7.371857 39 H 13.433110 12.999474 10.595725 9.473741 9.323067 40 H 12.410242 11.385730 9.264104 8.416707 7.935229 41 H 9.934274 8.985821 6.838229 5.935287 5.485148 42 H 4.143919 2.666088 1.087416 2.175393 2.895817 43 H 3.893049 3.176951 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456650 0.000000 19 C 2.745520 2.359607 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636849 3.726711 4.044286 3.615651 2.649893 22 C 3.096316 4.133895 4.643011 4.572931 3.880845 23 C 4.720906 5.567087 6.299797 6.603901 6.139705 24 C 4.842326 5.577544 5.999995 6.180766 5.786183 25 C 6.106183 6.669269 6.902893 7.108077 6.858670 26 C 7.185425 7.738198 8.085913 8.398507 8.166555 27 C 8.395176 8.845881 9.060575 9.374170 9.232094 28 C 8.671343 9.023233 9.011970 9.237258 9.179286 29 C 7.811050 8.135655 7.976666 8.089803 8.045885 30 C 6.495211 6.917432 6.854002 6.941772 6.802578 31 C 10.039986 10.321350 10.227103 10.456817 10.465239 32 H 5.615898 6.274312 6.965803 6.537999 5.694144 33 H 5.520066 6.125497 6.004344 4.883145 3.866472 34 H 1.082884 2.109482 3.402504 3.827953 3.433445 35 H 3.300602 2.195941 1.088185 2.160659 3.330569 36 H 3.478975 4.380941 4.358140 3.684001 2.728037 37 H 5.538268 6.326243 7.149083 7.560655 7.142143 38 H 7.237597 7.865346 8.396935 8.771682 8.476555 39 H 9.261901 9.714717 10.001628 10.371888 10.229790 40 H 8.306371 8.542923 8.202868 8.235154 8.266141 41 H 5.936991 6.333091 6.118798 6.072930 5.935539 42 H 4.305256 5.242187 5.253396 4.230484 2.932722 43 H 4.676236 5.872495 6.281185 5.509593 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096939 4.721640 3.025052 2.507421 1.400789 27 C 7.281525 5.973490 4.408038 3.778606 2.421870 28 C 7.448666 6.305939 5.209629 4.268498 2.793600 29 C 6.486124 5.516509 4.953225 3.763932 2.421399 30 C 5.124795 4.130413 3.771741 2.484810 1.400264 31 C 8.829763 7.726979 6.623924 5.706902 4.232016 32 H 6.321304 7.339927 9.052543 9.476332 10.909268 33 H 4.999057 6.449847 8.782956 8.594983 9.769445 34 H 2.969140 3.077019 4.280070 4.703078 6.054297 35 H 4.841394 5.243127 6.652496 6.263846 6.981056 36 H 1.085548 2.129266 4.483625 3.906538 4.937326 37 H 4.931063 3.482312 1.080016 2.211309 2.944224 38 H 6.291853 4.839875 2.725616 2.734131 2.161298 39 H 8.227170 6.869159 5.071900 4.655412 3.406644 40 H 6.949097 6.155187 5.896395 4.634514 3.406246 41 H 4.466436 3.729717 4.035393 2.673208 2.145416 42 H 2.752652 4.145293 6.481076 6.199356 7.341289 43 H 3.076891 4.101364 6.080547 6.111892 7.380168 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926646 13.249838 13.639909 12.770320 11.392987 33 H 11.046702 12.169652 12.156913 11.016205 9.767009 34 H 6.987743 8.268407 8.716417 7.998914 6.666715 35 H 8.113810 8.972462 8.842472 7.824552 6.827688 36 H 6.255974 7.319332 7.302883 6.216860 4.927139 37 H 2.915003 4.248629 5.283830 5.309259 4.310816 38 H 1.084743 2.134020 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599503 9.712795 9.737407 8.652848 7.386905 43 H 8.469146 9.681038 9.932955 9.029728 7.719423 31 32 33 34 35 31 C 0.000000 32 H 15.055165 0.000000 33 H 13.448018 4.165316 0.000000 34 H 10.114866 5.563429 6.090513 0.000000 35 H 9.972468 8.010237 6.995544 4.185516 0.000000 36 H 8.621947 6.890953 4.865849 3.979690 5.081200 37 H 6.626602 9.742624 9.760785 4.969238 7.443506 38 H 4.587934 11.772317 11.255417 6.879449 8.490069 39 H 2.672046 14.060923 13.147998 9.054568 9.897462 40 H 2.673183 13.251732 11.202792 8.614190 7.985214 41 H 4.603185 10.767601 8.885510 6.259284 6.130342 42 H 11.044846 5.193442 2.568809 4.792210 6.214300 43 H 11.292357 4.797412 3.536028 4.764027 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605458 2.255824 0.000000 39 H 8.318927 4.703378 2.462612 0.000000 40 H 6.540188 6.331046 4.957273 4.297940 0.000000 41 H 4.123363 4.781262 4.293427 4.957438 2.486198 42 H 2.492685 7.489865 8.827398 10.679848 8.921189 43 H 3.226473 6.963457 8.497902 10.548386 9.471138 41 42 43 41 H 0.000000 42 H 6.571015 0.000000 43 H 7.095792 1.782417 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): 0.3255872 0.0636694 0.0617263 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 2864.6320372005 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000033 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2326 1842. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2640. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2494 1722. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001660 -0.000000450 -0.000000021 2 9 -0.000000786 -0.000002241 0.000000360 3 9 -0.000001961 0.000001322 -0.000000071 4 8 0.000001203 0.000000777 -0.000000267 5 1 0.000001179 0.000000894 -0.000000145 6 7 -0.000000485 0.000002565 -0.000000544 7 7 0.000000701 0.000002024 -0.000000254 8 7 -0.000000080 0.000002068 -0.000000563 9 7 0.000000162 -0.000000170 0.000000026 10 7 -0.000000271 -0.000002097 0.000000361 11 6 0.000000156 0.000001755 -0.000000249 12 6 -0.000000800 0.000002489 -0.000000001 13 6 0.000000013 0.000002066 -0.000000396 14 6 0.000000191 0.000001077 -0.000000147 15 6 -0.000000626 0.000000339 -0.000000111 16 6 -0.000000059 -0.000000708 0.000000195 17 6 -0.000000776 -0.000001508 0.000000330 18 6 -0.000002007 -0.000001100 0.000000263 19 6 -0.000001935 -0.000000236 0.000000158 20 6 -0.000001469 0.000000284 0.000000016 21 6 -0.000000041 0.000000662 -0.000000156 22 6 0.000000524 0.000000078 -0.000000006 23 6 0.000001668 -0.000000923 0.000000096 24 6 0.000000886 -0.000000663 0.000000067 25 6 0.000000631 -0.000001006 0.000000137 26 6 0.000001321 -0.000001461 0.000000113 27 6 0.000001036 -0.000001888 0.000000184 28 6 0.000000172 -0.000001580 0.000000231 29 6 -0.000000434 -0.000001043 0.000000120 30 6 -0.000000258 -0.000000882 0.000000112 31 6 -0.000000101 -0.000001815 0.000000456 32 1 0.000000661 0.000001756 -0.000000392 33 1 -0.000001396 0.000002845 -0.000000437 34 1 0.000000519 -0.000000787 0.000000098 35 1 -0.000002353 -0.000001745 0.000000448 36 1 -0.000000627 0.000001024 -0.000000148 37 1 0.000002289 -0.000001360 0.000000098 38 1 0.000002008 -0.000001597 0.000000154 39 1 0.000001578 -0.000002117 0.000000279 40 1 -0.000001205 -0.000000945 0.000000256 41 1 -0.000000791 -0.000000474 0.000000153 42 1 -0.000000680 0.000002241 -0.000000348 43 1 0.000000584 0.000002531 -0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002845 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 0.000000188 RMS 0.000000053 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 121 DE= -9.23D-11 DEPred=-2.75D-11 R= 3.36D+00 Trust test= 3.36D+00 RLast= 7.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-3.84725545D-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= 2.24700275D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 -0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 -0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 -0.00000 0.00000 -0.00000 -0.00000 2.60288 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 0.00000 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2.58511 R35 2.04093 -0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 -0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 -0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 -0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 -0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27676 A8 1.95007 -0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90259 A18 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 -0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 -0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10532 0.00000 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0.00000 -0.19238 D60 -2.54930 -0.00000 0.00000 0.00000 0.00000 -2.54930 D61 2.32753 -0.00000 0.00000 0.00000 0.00000 2.32753 D62 -0.02939 -0.00000 0.00000 0.00000 0.00000 -0.02939 D63 3.13785 -0.00000 0.00000 0.00000 0.00000 3.13785 D64 -0.20508 0.00000 0.00000 0.00000 0.00000 -0.20508 D65 -0.01840 -0.00000 0.00000 -0.00000 -0.00000 -0.01840 D66 2.92186 0.00000 0.00000 0.00000 0.00000 2.92186 D67 -2.82269 -0.00000 0.00000 -0.00000 -0.00000 -2.82269 D68 0.53623 0.00000 0.00000 0.00000 0.00000 0.53623 D69 0.51590 -0.00000 0.00000 -0.00000 -0.00000 0.51590 D70 -2.40836 -0.00000 0.00000 0.00000 0.00000 -2.40836 D71 -0.28212 0.00000 0.00000 0.00000 0.00000 -0.28212 D72 2.62557 -0.00000 0.00000 -0.00000 -0.00000 2.62557 D73 2.72193 0.00000 0.00000 -0.00000 -0.00000 2.72193 D74 -0.25477 0.00000 0.00000 -0.00000 -0.00000 -0.25477 D75 -0.14305 -0.00000 0.00000 0.00001 0.00001 -0.14304 D76 2.98585 0.00000 0.00000 0.00001 0.00001 2.98586 D77 1.17346 -0.00000 0.00000 0.00001 0.00001 1.17346 D78 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3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.682200D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582926 5.331190 7.264156 2 9 0 -1.126008 7.964888 3.820254 3 9 0 3.877073 9.621369 3.832041 4 8 0 3.100082 5.639929 4.899425 5 1 0 3.275086 5.388971 3.970581 6 7 0 5.296552 7.400571 0.961283 7 7 0 4.416009 5.999761 2.488747 8 7 0 4.967715 7.072069 3.097023 9 7 0 2.037257 7.549115 8.475044 10 7 0 -0.334716 9.377332 15.478904 11 6 0 4.635376 6.244814 1.209151 12 6 0 5.483609 7.895721 2.170848 13 6 0 4.926136 7.189529 4.545742 14 6 0 3.519091 6.945286 5.055737 15 6 0 2.407028 8.020736 4.910698 16 6 0 1.047495 7.532771 4.565285 17 6 0 0.103305 8.392288 4.139281 18 6 0 0.339738 9.824165 4.264419 19 6 0 1.628840 10.191329 4.201995 20 6 0 2.656112 9.361239 4.347046 21 6 0 3.043510 7.598257 6.287086 22 6 0 2.260668 6.935964 7.350815 23 6 0 0.956823 5.544697 8.846201 24 6 0 1.298789 6.773327 9.341069 25 6 0 0.947371 7.316159 10.666788 26 6 0 0.338545 6.517231 11.643135 27 6 0 0.005102 7.043018 12.881056 28 6 0 0.283813 8.385928 13.160679 29 6 0 0.897065 9.192512 12.196476 30 6 0 1.225129 8.656909 10.960011 31 6 0 -0.058814 8.935584 14.445019 32 1 0 4.306268 5.565869 0.436132 33 1 0 5.967383 8.828062 2.423253 34 1 0 0.817149 6.480058 4.671931 35 1 0 -0.478112 10.459439 4.598629 36 1 0 3.666288 8.391696 6.688356 37 1 0 0.375660 4.764094 9.314540 38 1 0 0.129678 5.471914 11.442254 39 1 0 -0.465115 6.421892 13.635018 40 1 0 1.111207 10.231499 12.420774 41 1 0 1.700150 9.271242 10.204418 42 1 0 5.297147 8.175413 4.815659 43 1 0 5.570589 6.422163 4.984040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112255 0.000000 3 F 5.953836 5.270189 0.000000 4 O 2.826488 4.942660 4.194626 0.000000 5 H 3.703294 5.101723 4.277239 0.977936 0.000000 6 N 7.602602 7.052762 3.897193 4.840795 4.145929 7 N 5.592662 6.028979 3.900120 2.769929 1.967384 8 N 5.643798 6.201101 2.868568 2.964411 2.541833 9 N 2.567461 5.643242 5.407091 4.190422 5.146710 10 N 9.355784 11.770525 12.387419 11.734198 12.703511 11 C 6.842166 6.555155 4.342315 4.042416 3.195050 12 C 6.908974 6.812662 2.884160 4.267894 3.794786 13 C 4.692574 6.144588 2.742945 2.420913 2.509737 14 C 3.351291 4.913548 2.964289 1.379840 1.912908 15 C 3.667638 3.697909 2.426224 2.479655 2.926351 16 C 3.523854 2.337929 3.592549 2.812048 3.148287 17 C 4.617840 1.340022 3.980750 4.139320 4.371335 18 C 5.543533 2.408859 3.569429 5.052778 5.326683 19 C 5.744553 3.562577 2.348675 4.833860 5.081960 20 C 5.089455 4.065924 1.350424 3.788189 4.037793 21 C 2.868373 4.858453 3.288626 2.400802 3.209481 22 C 1.744174 4.999312 4.712317 2.897177 3.853338 23 C 1.714776 5.954464 7.091468 4.492179 5.400951 24 C 2.544417 6.146450 6.716270 4.925185 5.887643 25 C 3.990230 7.182950 7.785302 6.380156 7.346530 26 C 4.704320 8.089381 9.119761 7.339848 8.292426 27 C 6.080250 9.177547 10.174710 8.674906 9.634585 28 C 6.766690 9.455602 10.072801 9.149874 10.118664 29 C 6.301427 8.704078 8.889777 8.409583 9.369486 30 C 4.984754 7.548700 7.666222 7.024837 7.983351 31 C 8.200716 10.722256 11.340053 10.581036 11.550204 32 H 7.354834 6.834999 5.306929 4.623998 3.686049 33 H 7.408503 7.280995 2.642615 4.951467 4.633576 34 H 2.936996 2.589582 4.465019 2.443227 2.779176 35 H 6.136110 2.692289 4.500851 6.010127 6.339605 36 H 3.746817 5.601274 3.116900 3.330628 4.068869 37 H 2.446051 6.533549 8.118548 5.261446 6.111878 38 H 4.425860 8.117053 9.443320 7.187499 8.107180 39 H 6.780265 9.957269 11.188817 9.467454 10.414288 40 H 7.129253 9.171237 9.043706 9.033761 9.976884 41 H 4.917610 7.102906 6.743054 6.579453 7.510871 42 H 5.280168 6.503235 2.252755 3.356008 3.545017 43 H 4.721293 6.969851 3.798686 2.592770 2.713654 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191560 6.625307 6.143148 0.000000 10 N 15.696499 14.238031 13.665321 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825893 15.431796 12 C 1.320307 2.198975 1.342515 7.193077 14.599740 13 C 3.609721 2.430432 1.454067 4.890229 12.328710 14 C 4.486781 2.878874 2.439497 3.775195 11.375811 15 C 4.932730 3.739811 3.278185 3.614377 11.002023 16 C 5.573221 4.243703 4.211432 4.033126 11.154371 17 C 6.168711 5.200756 5.147015 4.821820 11.390751 18 C 6.430748 5.864730 5.509539 5.078069 11.243631 19 C 5.634062 5.317214 4.700939 5.040540 11.475488 20 C 4.720120 4.224931 3.485164 4.550510 11.526646 21 C 5.786143 4.343538 3.762438 2.408758 9.953242 22 C 7.089327 5.400154 5.043944 1.299906 8.874803 23 C 9.189637 7.251914 7.174480 2.307116 7.768521 24 C 9.305716 7.567680 7.248336 1.377382 6.864561 25 C 10.635757 8.980240 8.574619 2.458834 5.389679 26 C 11.809491 10.034754 9.735147 3.739948 4.831830 27 C 13.046388 11.337749 10.970673 4.878394 3.509033 28 C 13.225873 11.690122 11.177761 5.072475 2.596079 29 C 12.198200 10.808173 10.191492 4.224908 3.510809 30 C 10.868737 9.434218 8.851286 2.839336 4.834513 31 C 14.589288 13.099447 12.550526 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585207 16.197252 33 H 2.150605 3.226505 2.129979 7.328421 14.507521 34 H 5.889083 4.236599 4.478617 4.134636 11.247740 35 H 7.478884 6.949298 6.586814 5.461104 10.934894 36 H 6.036510 4.890822 4.041386 2.560456 9.708411 37 H 10.047044 8.027624 8.066675 3.349925 7.732139 38 H 11.843439 9.940651 9.778036 4.093649 5.635823 39 H 13.956295 12.175505 11.873825 5.844471 3.485907 40 H 12.524025 11.290459 10.572937 4.860200 3.488904 41 H 10.093020 8.809657 8.125787 2.463757 5.654391 42 H 3.931488 3.305206 2.068721 4.940670 12.118881 43 H 4.149090 2.781720 2.084867 5.093286 12.399509 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539606 0.000000 14 C 4.066076 3.617353 1.516418 0.000000 15 C 4.671282 4.121620 2.677686 1.553806 0.000000 16 C 5.078913 5.054124 3.893848 2.587367 1.485177 17 C 5.808354 5.750563 4.987137 3.821165 2.457697 18 C 6.371728 5.878890 5.296744 4.361470 2.818461 19 C 5.794078 4.924897 4.472262 3.852106 2.412325 20 C 4.845201 3.857243 3.147827 2.661542 1.475363 21 C 5.491017 4.794370 2.596848 1.472674 1.574180 22 C 6.620948 6.175802 3.877815 2.617460 2.674382 23 C 8.505671 8.401156 6.079051 4.784818 4.870528 24 C 8.805693 8.377622 6.027108 4.829429 4.734175 25 C 10.207647 9.648541 7.301631 6.183461 5.979934 26 C 11.287381 10.867204 8.477674 7.327545 7.201726 27 C 12.582126 12.060252 9.680676 8.578652 8.381634 28 C 12.898041 12.167767 9.858989 8.844917 8.526640 29 C 11.974355 11.100957 8.875758 7.931910 7.532305 30 C 10.607887 9.796093 7.549405 6.561431 6.196434 31 C 14.299085 13.507591 11.220255 10.243110 9.890430 32 H 1.080202 3.134259 4.461995 4.884997 5.445661 33 H 3.149835 1.080281 2.876446 4.058196 4.417610 34 H 5.159946 5.480453 4.171696 2.768436 2.226750 35 H 7.443076 6.928844 6.316724 5.341896 3.790606 36 H 5.964052 4.894540 2.761018 2.186141 2.209845 37 H 9.275508 9.323656 7.023604 5.725047 5.841747 38 H 11.207813 10.977175 8.574269 7.378790 7.371841 39 H 13.433113 12.999488 10.595745 9.473748 9.323051 40 H 12.410234 11.385725 9.264092 8.416702 7.935230 41 H 9.934266 8.985815 6.838212 5.935279 5.485155 42 H 4.143918 2.666087 1.087416 2.175393 2.895814 43 H 3.893053 3.176946 1.093744 2.118358 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745519 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363624 1.328674 0.000000 21 C 2.636848 3.726709 4.044285 3.615649 2.649894 22 C 3.096311 4.133889 4.643007 4.572928 3.880845 23 C 4.720900 5.567078 6.299791 6.603896 6.139704 24 C 4.842315 5.577527 5.999980 6.180756 5.786180 25 C 6.106168 6.669246 6.902872 7.108062 6.858665 26 C 7.185394 7.738152 8.085868 8.398477 8.166542 27 C 8.395146 8.845835 9.060529 9.374139 9.232081 28 C 8.671325 9.023206 9.011942 9.237239 9.179278 29 C 7.811046 8.135650 7.976662 8.089800 8.045885 30 C 6.495211 6.917433 6.854004 6.941773 6.802580 31 C 10.039967 10.321322 10.227074 10.456797 10.465231 32 H 5.615889 6.274302 6.965790 6.537983 5.694129 33 H 5.520089 6.125526 6.004374 4.883173 3.866494 34 H 1.082884 2.109481 3.402505 3.827952 3.433445 35 H 3.300602 2.195942 1.088185 2.160659 3.330570 36 H 3.478974 4.380940 4.358139 3.684001 2.728040 37 H 5.538263 6.326237 7.149079 7.560652 7.142143 38 H 7.237556 7.865284 8.396876 8.771643 8.476538 39 H 9.261863 9.714658 10.001569 10.371848 10.229773 40 H 8.306377 8.542932 8.202879 8.235162 8.266146 41 H 5.937008 6.333116 6.118827 6.072951 5.935551 42 H 4.305255 5.242186 5.253394 4.230481 2.932720 43 H 4.676237 5.872496 6.281185 5.509591 4.187852 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540218 1.475023 0.000000 26 C 6.096943 4.721642 3.025050 2.507421 1.400789 27 C 7.281527 5.973492 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209631 4.268498 2.793600 29 C 6.486121 5.516507 4.953228 3.763932 2.421399 30 C 5.124791 4.130411 3.771743 2.484810 1.400264 31 C 8.829763 7.726979 6.623926 5.706903 4.232017 32 H 6.321300 7.339924 9.052541 9.476328 10.909264 33 H 4.999066 6.449855 8.782964 8.594992 9.769454 34 H 2.969138 3.077014 4.280063 4.703066 6.054283 35 H 4.841392 5.243121 6.652487 6.263827 6.981029 36 H 1.085548 2.129266 4.483625 3.906540 4.937329 37 H 4.931063 3.482312 1.080016 2.211309 2.944226 38 H 6.291860 4.839880 2.725611 2.734132 2.161298 39 H 8.227174 6.869162 5.071898 4.655413 3.406644 40 H 6.949092 6.155185 5.896399 4.634514 3.406246 41 H 4.466429 3.729713 4.035396 2.673208 2.145416 42 H 2.752650 4.145292 6.481076 6.199358 7.341292 43 H 3.076891 4.101365 6.080549 6.111898 7.380177 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399742 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414728 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926644 13.249835 13.639904 12.770313 11.392980 33 H 11.046718 12.169667 12.156922 11.016208 9.767011 34 H 6.987713 8.268378 8.716400 7.998911 6.666715 35 H 8.113754 8.972403 8.842436 7.824544 6.827688 36 H 6.255983 7.319340 7.302885 6.216855 4.927133 37 H 2.914999 4.248627 5.283833 5.309265 4.310822 38 H 1.084742 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395478 2.149288 1.083499 42 H 8.599518 9.712809 9.737411 8.652841 7.386896 43 H 8.469172 9.681062 9.932965 9.029723 7.719414 31 32 33 34 35 31 C 0.000000 32 H 15.055160 0.000000 33 H 13.448028 4.165316 0.000000 34 H 10.114849 5.563425 6.090533 0.000000 35 H 9.972429 8.010225 6.995574 4.185516 0.000000 36 H 8.621950 6.890949 4.865856 3.979689 5.081198 37 H 6.626606 9.742621 9.760791 4.969232 7.443500 38 H 4.587934 11.772318 11.255439 6.879407 8.489995 39 H 2.672046 14.060921 13.148018 9.054530 9.897388 40 H 2.673184 13.251723 11.202790 8.614195 7.985226 41 H 4.603185 10.767593 8.885506 6.259298 6.130376 42 H 11.044851 5.193440 2.568808 4.792209 6.214297 43 H 11.292368 4.797418 3.536018 4.764028 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605474 2.255810 0.000000 39 H 8.318939 4.703374 2.462611 0.000000 40 H 6.540178 6.331053 4.957273 4.297940 0.000000 41 H 4.123348 4.781269 4.293427 4.957438 2.486198 42 H 2.492683 7.489864 8.827423 10.679869 8.921174 43 H 3.226471 6.963456 8.497942 10.548420 9.471122 41 42 43 41 H 0.000000 42 H 6.570993 0.000000 43 H 7.095766 1.782416 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): 0.3255879 0.0636694 0.0617264 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 2864.6325413000 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000052 -0.000037 0.000025 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2107. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1755 1249. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2107. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1952 64. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001647 -0.000000353 0.000000000 2 9 -0.000000596 -0.000002193 0.000000398 3 9 -0.000001749 0.000001319 -0.000000104 4 8 0.000001025 0.000000754 0.000000036 5 1 0.000001291 0.000000903 -0.000000405 6 7 -0.000000715 0.000002398 -0.000000235 7 7 0.000000567 0.000001599 -0.000000465 8 7 -0.000000083 0.000002191 -0.000000152 9 7 0.000000242 -0.000000237 0.000000058 10 7 -0.000000227 -0.000002098 0.000000371 11 6 0.000000385 0.000001999 -0.000000339 12 6 -0.000000713 0.000002584 -0.000000619 13 6 -0.000000027 0.000002026 -0.000000371 14 6 0.000000332 0.000001123 -0.000000267 15 6 -0.000000562 0.000000219 -0.000000104 16 6 -0.000000260 -0.000000694 0.000000140 17 6 -0.000000955 -0.000001321 0.000000272 18 6 -0.000001698 -0.000001338 0.000000331 19 6 -0.000002131 -0.000000232 0.000000125 20 6 -0.000001726 0.000000522 0.000000012 21 6 -0.000000115 0.000000566 0.000000030 22 6 0.000000519 0.000000067 -0.000000173 23 6 0.000001656 -0.000000830 0.000000057 24 6 0.000000792 -0.000000768 0.000000184 25 6 0.000000633 -0.000001055 0.000000142 26 6 0.000001369 -0.000001377 0.000000136 27 6 0.000001164 -0.000001724 0.000000224 28 6 0.000000190 -0.000001580 0.000000231 29 6 -0.000000569 -0.000001140 0.000000187 30 6 -0.000000349 -0.000000877 0.000000186 31 6 -0.000000113 -0.000001907 0.000000251 32 1 0.000000707 0.000001799 -0.000000308 33 1 -0.000001401 0.000002919 -0.000000387 34 1 0.000000505 -0.000000917 0.000000114 35 1 -0.000002363 -0.000001736 0.000000420 36 1 -0.000000559 0.000001149 -0.000000134 37 1 0.000002274 -0.000001371 0.000000122 38 1 0.000002067 -0.000001653 0.000000188 39 1 0.000001652 -0.000002141 0.000000286 40 1 -0.000001257 -0.000000941 0.000000221 41 1 -0.000000837 -0.000000415 0.000000100 42 1 -0.000000626 0.000002333 -0.000000335 43 1 0.000000615 0.000002430 -0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002919 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 0.000000272 RMS 0.000000061 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= 3.18D-11 DEPred=-1.68D-11 R=-1.89D+00 Trust test=-1.89D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-8.67678857D-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: 0.36803 0.63197 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 -0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 -0.00000 0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 -0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 -0.00000 0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 -0.00000 0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 -0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 -0.00000 0.00000 2.53699 R12 2.74779 0.00000 -0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 0.00000 0.00000 -0.00000 -0.00000 2.60288 R15 2.18766 0.00000 -0.00000 0.00000 -0.00000 2.18766 R16 2.04129 -0.00000 -0.00000 0.00000 -0.00000 2.04129 R17 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 -0.00000 0.00000 2.06688 R21 2.93627 0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 0.00000 -0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 0.00000 -0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 0.00000 -0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 0.00000 0.00000 -0.00000 0.00000 2.04635 R28 2.75267 -0.00000 -0.00000 0.00000 -0.00000 2.75267 R29 2.53568 -0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 0.00000 -0.00000 0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 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 0.000018 0.000004 NO Predicted change in Energy=-2.854966D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582907 5.331198 7.264150 2 9 0 -1.126004 7.964903 3.820235 3 9 0 3.877084 9.621370 3.832050 4 8 0 3.100073 5.639931 4.899424 5 1 0 3.275084 5.388971 3.970582 6 7 0 5.296552 7.400564 0.961288 7 7 0 4.416017 5.999751 2.488753 8 7 0 4.967716 7.072063 3.097027 9 7 0 2.037253 7.549116 8.475044 10 7 0 -0.334703 9.377322 15.478913 11 6 0 4.635383 6.244804 1.209157 12 6 0 5.483605 7.895717 2.170852 13 6 0 4.926134 7.189524 4.545746 14 6 0 3.519087 6.945286 5.055738 15 6 0 2.407028 8.020740 4.910695 16 6 0 1.047494 7.532779 4.565277 17 6 0 0.103309 8.392299 4.139268 18 6 0 0.339746 9.824175 4.264406 19 6 0 1.628849 10.191336 4.201988 20 6 0 2.656117 9.361243 4.347046 21 6 0 3.043504 7.598259 6.287086 22 6 0 2.260659 6.935968 7.350812 23 6 0 0.956807 5.544704 8.846196 24 6 0 1.298781 6.773330 9.341068 25 6 0 0.947369 7.316159 10.666789 26 6 0 0.338573 6.517221 11.643146 27 6 0 0.005133 7.043005 12.881069 28 6 0 0.283819 8.385922 13.160684 29 6 0 0.897042 9.192516 12.196471 30 6 0 1.225103 8.656916 10.960005 31 6 0 -0.058804 8.935576 14.445026 32 1 0 4.306281 5.565856 0.436137 33 1 0 5.967374 8.828062 2.423257 34 1 0 0.817144 6.480067 4.671922 35 1 0 -0.478104 10.459452 4.598610 36 1 0 3.666283 8.391696 6.688357 37 1 0 0.375637 4.764104 9.314534 38 1 0 0.129728 5.471898 11.442272 39 1 0 -0.465061 6.421872 13.635040 40 1 0 1.111164 10.231509 12.420763 41 1 0 1.700102 9.271256 10.204404 42 1 0 5.297149 8.175406 4.815665 43 1 0 5.570583 6.422155 4.984046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112254 0.000000 3 F 5.953833 5.270191 0.000000 4 O 2.826489 4.942658 4.194626 0.000000 5 H 3.703295 5.101725 4.277242 0.977936 0.000000 6 N 7.602599 7.052750 3.897197 4.840792 4.145925 7 N 5.592664 6.028985 3.900131 2.769930 1.967384 8 N 5.643798 6.201098 2.868572 2.964410 2.541830 9 N 2.567460 5.643254 5.407088 4.190421 5.146711 10 N 9.355783 11.770551 12.387418 11.734196 12.703511 11 C 6.842166 6.555155 4.342326 4.042415 3.195048 12 C 6.908971 6.812649 2.884159 4.267891 3.794782 13 C 4.692575 6.144587 2.742945 2.420913 2.509735 14 C 3.351292 4.913548 2.964288 1.379840 1.912909 15 C 3.667637 3.697909 2.426223 2.479655 2.926353 16 C 3.523853 2.337929 3.592550 2.812047 3.148290 17 C 4.617839 1.340022 3.980751 4.139319 4.371337 18 C 5.543532 2.408859 3.569429 5.052776 5.326685 19 C 5.744553 3.562577 2.348675 4.833860 5.081963 20 C 5.089453 4.065924 1.350424 3.788189 4.037795 21 C 2.868373 4.858454 3.288622 2.400802 3.209482 22 C 1.744174 4.999316 4.712314 2.897177 3.853339 23 C 1.714776 5.954472 7.091466 4.492178 5.400951 24 C 2.544417 6.146464 6.716268 4.925184 5.887643 25 C 3.990230 7.182969 7.785300 6.380155 7.346530 26 C 4.704320 8.089420 9.119760 7.339844 8.292424 27 C 6.080249 9.177586 10.174709 8.674902 9.634583 28 C 6.766689 9.455625 10.072800 9.149873 10.118664 29 C 6.301426 8.704084 8.889775 8.409583 9.369487 30 C 4.984753 7.548701 7.666219 7.024838 7.983353 31 C 8.200715 10.722281 11.340052 10.581035 11.550203 32 H 7.354834 6.835003 5.306942 4.623998 3.686049 33 H 7.408499 7.280975 2.642603 4.951464 4.633572 34 H 2.936994 2.589582 4.465020 2.443225 2.779179 35 H 6.136110 2.692288 4.500850 6.010126 6.339607 36 H 3.746818 5.601276 3.116893 3.330628 4.068869 37 H 2.446052 6.533556 8.118546 5.261446 6.111879 38 H 4.425859 8.117104 9.443319 7.187492 8.107176 39 H 6.780264 9.957319 11.188817 9.467449 10.414285 40 H 7.129252 9.171232 9.043703 9.033763 9.976887 41 H 4.917609 7.102889 6.743050 6.579456 7.510875 42 H 5.280170 6.503236 2.252753 3.356008 3.545015 43 H 4.721295 6.969849 3.798686 2.592769 2.713650 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191558 6.625310 6.143147 0.000000 10 N 15.696498 14.238033 13.665319 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825895 15.431798 12 C 1.320307 2.198975 1.342515 7.193073 14.599738 13 C 3.609721 2.430432 1.454067 4.890227 12.328707 14 C 4.486779 2.878877 2.439497 3.775194 11.375811 15 C 4.932726 3.739818 3.278186 3.614380 11.002029 16 C 5.573214 4.243710 4.211431 4.033133 11.154383 17 C 6.168701 5.200763 5.147013 4.821830 11.390772 18 C 6.430739 5.864738 5.509537 5.078080 11.243653 19 C 5.634056 5.317224 4.700939 5.040548 11.475504 20 C 4.720118 4.224941 3.485165 4.550512 11.526653 21 C 5.786141 4.343541 3.762439 2.408758 9.953243 22 C 7.089325 5.400157 5.043944 1.299906 8.874803 23 C 9.189635 7.251916 7.174480 2.307116 7.768519 24 C 9.305713 7.567681 7.248335 1.377382 6.864561 25 C 10.635755 8.980241 8.574618 2.458834 5.389678 26 C 11.809486 10.034752 9.735141 3.739946 4.831830 27 C 13.046384 11.337747 10.970667 4.878393 3.509033 28 C 13.225872 11.690124 11.177759 5.072475 2.596079 29 C 12.198201 10.808179 10.191495 4.224910 3.510808 30 C 10.868738 9.434223 8.851289 2.839338 4.834513 31 C 14.589287 13.099449 12.550524 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585210 16.197256 33 H 2.150605 3.226506 2.129980 7.328416 14.507516 34 H 5.889076 4.236605 4.478616 4.134642 11.247750 35 H 7.478874 6.949306 6.586813 5.461118 10.934924 36 H 6.036509 4.890826 4.041386 2.560455 9.708410 37 H 10.047041 8.027626 8.066675 3.349925 7.732136 38 H 11.843431 9.940644 9.778025 4.093645 5.635823 39 H 13.956290 12.175501 11.873817 5.844469 3.485907 40 H 12.524028 11.290467 10.572943 4.860203 3.488904 41 H 10.093024 8.809666 8.125795 2.463762 5.654390 42 H 3.931488 3.305206 2.068721 4.940669 12.118878 43 H 4.149091 2.781715 2.084867 5.093283 12.399502 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066077 3.617349 1.516418 0.000000 15 C 4.671285 4.121614 2.677686 1.553806 0.000000 16 C 5.078914 5.054115 3.893848 2.587367 1.485177 17 C 5.808355 5.750551 4.987137 3.821165 2.457697 18 C 6.371730 5.878878 5.296744 4.361470 2.818461 19 C 5.794084 4.924888 4.472263 3.852107 2.412326 20 C 4.845208 3.857237 3.147828 2.661542 1.475362 21 C 5.491018 4.794367 2.596849 1.472674 1.574181 22 C 6.620949 6.175799 3.877815 2.617460 2.674383 23 C 8.505671 8.401153 6.079051 4.784818 4.870530 24 C 8.805693 8.377618 6.027106 4.829428 4.734178 25 C 10.207648 9.648537 7.301629 6.183460 5.979938 26 C 11.287379 10.867197 8.477665 7.327541 7.201734 27 C 12.582125 12.060245 9.680668 8.578649 8.381642 28 C 12.898043 12.167764 9.858987 8.844916 8.526646 29 C 11.974359 11.100958 8.875762 7.931912 7.532307 30 C 10.607890 9.796094 7.549410 6.561433 6.196435 31 C 14.299087 13.507589 11.220252 10.243109 9.890436 32 H 1.080202 3.134259 4.461995 4.884999 5.445667 33 H 3.149835 1.080281 2.876447 4.058191 4.417599 34 H 5.159946 5.480445 4.171696 2.768436 2.226750 35 H 7.443078 6.928833 6.316725 5.341897 3.790606 36 H 5.964054 4.894538 2.761018 2.186141 2.209845 37 H 9.275507 9.323654 7.023604 5.725047 5.841748 38 H 11.207808 10.977164 8.574253 7.378783 7.371851 39 H 13.433111 12.999479 10.595732 9.473744 9.323061 40 H 12.410240 11.385729 9.264100 8.416706 7.935230 41 H 9.934272 8.985819 6.838223 5.935284 5.485151 42 H 4.143919 2.666088 1.087416 2.175393 2.895816 43 H 3.893050 3.176949 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636848 3.726710 4.044286 3.615651 2.649894 22 C 3.096314 4.133893 4.643011 4.572931 3.880845 23 C 4.720904 5.567084 6.299796 6.603900 6.139705 24 C 4.842322 5.577538 5.999992 6.180765 5.786182 25 C 6.106178 6.669262 6.902888 7.108074 6.858669 26 C 7.185413 7.738182 8.085899 8.398498 8.166551 27 C 8.395165 8.845865 9.060561 9.374161 9.232090 28 C 8.671337 9.023224 9.011962 9.237254 9.179285 29 C 7.811049 8.135655 7.976668 8.089805 8.045886 30 C 6.495211 6.917434 6.854006 6.941775 6.802580 31 C 10.039979 10.321341 10.227096 10.456813 10.465238 32 H 5.615895 6.274307 6.965797 6.537992 5.694138 33 H 5.520074 6.125507 6.004354 4.883154 3.866480 34 H 1.082884 2.109482 3.402504 3.827953 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380941 4.358140 3.684002 2.728038 37 H 5.538266 6.326242 7.149083 7.560655 7.142143 38 H 7.237582 7.865323 8.396915 8.771669 8.476549 39 H 9.261887 9.714696 10.001609 10.371875 10.229785 40 H 8.306374 8.542928 8.202876 8.235161 8.266145 41 H 5.936998 6.333102 6.118812 6.072941 5.935546 42 H 4.305255 5.242187 5.253396 4.230484 2.932722 43 H 4.676236 5.872495 6.281184 5.509592 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096940 4.721641 3.025051 2.507421 1.400788 27 C 7.281526 5.973491 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209630 4.268498 2.793600 29 C 6.486123 5.516508 4.953226 3.763932 2.421399 30 C 5.124794 4.130412 3.771741 2.484810 1.400264 31 C 8.829764 7.726979 6.623925 5.706903 4.232017 32 H 6.321302 7.339926 9.052542 9.476330 10.909267 33 H 4.999060 6.449850 8.782959 8.594986 9.769449 34 H 2.969139 3.077017 4.280066 4.703073 6.054291 35 H 4.841395 5.243126 6.652495 6.263842 6.981050 36 H 1.085548 2.129266 4.483626 3.906539 4.937327 37 H 4.931063 3.482312 1.080016 2.211309 2.944224 38 H 6.291856 4.839877 2.725614 2.734131 2.161298 39 H 8.227171 6.869160 5.071899 4.655412 3.406644 40 H 6.949096 6.155187 5.896396 4.634514 3.406246 41 H 4.466434 3.729715 4.035394 2.673208 2.145416 42 H 2.752652 4.145293 6.481076 6.199357 7.341291 43 H 3.076891 4.101364 6.080547 6.111894 7.380171 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399742 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926645 13.249837 13.639907 12.770318 11.392985 33 H 11.046708 12.169658 12.156917 11.016207 9.767010 34 H 6.987730 8.268395 8.716410 7.998912 6.666714 35 H 8.113793 8.972444 8.842463 7.824554 6.827692 36 H 6.255978 7.319336 7.302884 6.216859 4.927137 37 H 2.915001 4.248628 5.283831 5.309261 4.310818 38 H 1.084743 2.134019 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395477 2.149288 1.083499 42 H 8.599509 9.712801 9.737409 8.652846 7.386902 43 H 8.469155 9.681046 9.932959 9.029726 7.719419 31 32 33 34 35 31 C 0.000000 32 H 15.055164 0.000000 33 H 13.448023 4.165316 0.000000 34 H 10.114859 5.563428 6.090521 0.000000 35 H 9.972458 8.010231 6.995554 4.185516 0.000000 36 H 8.621949 6.890952 4.865852 3.979690 5.081200 37 H 6.626603 9.742622 9.760787 4.969235 7.443506 38 H 4.587934 11.772316 11.255425 6.879432 8.490045 39 H 2.672046 14.060921 13.148006 9.054553 9.897439 40 H 2.673184 13.251730 11.202793 8.614191 7.985224 41 H 4.603185 10.767599 8.885510 6.259289 6.130359 42 H 11.044849 5.193441 2.568809 4.792210 6.214299 43 H 11.292361 4.797414 3.536025 4.764027 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605464 2.255818 0.000000 39 H 8.318932 4.703376 2.462612 0.000000 40 H 6.540185 6.331048 4.957273 4.297940 0.000000 41 H 4.123358 4.781265 4.293427 4.957438 2.486198 42 H 2.492685 7.489865 8.827407 10.679856 8.921185 43 H 3.226472 6.963456 8.497916 10.548398 9.471132 41 42 43 41 H 0.000000 42 H 6.571007 0.000000 43 H 7.095783 1.782416 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): 0.3255875 0.0636694 0.0617263 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 2864.6322234190 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000033 0.000023 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 584. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2108 1827. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 584. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3293 2688. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001620 -0.000000459 -0.000000000 2 9 -0.000000558 -0.000002192 0.000000427 3 9 -0.000001726 0.000001334 -0.000000156 4 8 0.000001129 0.000000714 -0.000000162 5 1 0.000001218 0.000000912 -0.000000235 6 7 -0.000000542 0.000002446 -0.000000341 7 7 0.000000563 0.000001744 -0.000000326 8 7 -0.000000058 0.000002158 -0.000000342 9 7 0.000000202 -0.000000131 -0.000000009 10 7 -0.000000272 -0.000002099 0.000000362 11 6 0.000000273 0.000001984 -0.000000357 12 6 -0.000000769 0.000002531 -0.000000404 13 6 0.000000010 0.000002028 -0.000000361 14 6 0.000000264 0.000001040 -0.000000209 15 6 -0.000000492 0.000000183 0.000000018 16 6 -0.000000301 -0.000000692 0.000000098 17 6 -0.000000961 -0.000001291 0.000000237 18 6 -0.000001812 -0.000001199 0.000000340 19 6 -0.000002305 -0.000000284 0.000000155 20 6 -0.000001588 0.000000521 0.000000021 21 6 -0.000000085 0.000000645 -0.000000083 22 6 0.000000515 0.000000069 0.000000007 23 6 0.000001684 -0.000000964 0.000000040 24 6 0.000000885 -0.000000709 0.000000010 25 6 0.000000638 -0.000001000 0.000000129 26 6 0.000001258 -0.000001488 0.000000254 27 6 0.000001101 -0.000001553 0.000000282 28 6 0.000000142 -0.000001535 0.000000345 29 6 -0.000000592 -0.000001215 0.000000379 30 6 -0.000000261 -0.000000758 0.000000210 31 6 0.000000015 -0.000001994 0.000000022 32 1 0.000000669 0.000001779 -0.000000328 33 1 -0.000001397 0.000002865 -0.000000399 34 1 0.000000518 -0.000000910 0.000000118 35 1 -0.000002278 -0.000001805 0.000000411 36 1 -0.000000584 0.000001098 -0.000000138 37 1 0.000002286 -0.000001363 0.000000102 38 1 0.000002012 -0.000001628 0.000000137 39 1 0.000001611 -0.000002110 0.000000206 40 1 -0.000001205 -0.000001006 0.000000204 41 1 -0.000000776 -0.000000463 0.000000109 42 1 -0.000000651 0.000002324 -0.000000338 43 1 0.000000601 0.000002475 -0.000000433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002865 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 0.000000324 RMS 0.000000043 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= -3.23D-11 DEPred=-2.85D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-2.73574606D-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= 2.24700277D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 -0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 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R35 2.04093 0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55227 A2 1.87132 -0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27676 A8 1.95007 -0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 -0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 -0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90259 A18 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10532 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.188184D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582933 5.331187 7.264158 2 9 0 -1.126010 7.964885 3.820263 3 9 0 3.877070 9.621369 3.832037 4 8 0 3.100086 5.639928 4.899425 5 1 0 3.275088 5.388972 3.970580 6 7 0 5.296551 7.400573 0.961281 7 7 0 4.416006 5.999764 2.488745 8 7 0 4.967714 7.072072 3.097020 9 7 0 2.037260 7.549114 8.475044 10 7 0 -0.334724 9.377337 15.478898 11 6 0 4.635373 6.244818 1.209149 12 6 0 5.483609 7.895722 2.170846 13 6 0 4.926137 7.189530 4.545739 14 6 0 3.519093 6.945285 5.055737 15 6 0 2.407029 8.020734 4.910699 16 6 0 1.047495 7.532768 4.565288 17 6 0 0.103303 8.392285 4.139288 18 6 0 0.339735 9.824162 4.264427 19 6 0 1.628837 10.191326 4.201999 20 6 0 2.656110 9.361238 4.347047 21 6 0 3.043513 7.598256 6.287087 22 6 0 2.260672 6.935963 7.350815 23 6 0 0.956829 5.544695 8.846202 24 6 0 1.298792 6.773326 9.341069 25 6 0 0.947372 7.316159 10.666788 26 6 0 0.338536 6.517234 11.643131 27 6 0 0.005091 7.043022 12.881050 28 6 0 0.283810 8.385930 13.160676 29 6 0 0.897073 9.192510 12.196477 30 6 0 1.225139 8.656907 10.960014 31 6 0 -0.058819 8.935587 14.445014 32 1 0 4.306264 5.565874 0.436129 33 1 0 5.967386 8.828063 2.423251 34 1 0 0.817150 6.480055 4.671933 35 1 0 -0.478114 10.459435 4.598640 36 1 0 3.666290 8.391696 6.688356 37 1 0 0.375667 4.764091 9.314543 38 1 0 0.129661 5.471919 11.442248 39 1 0 -0.465135 6.421899 13.635010 40 1 0 1.111221 10.231496 12.420777 41 1 0 1.700167 9.271237 10.204423 42 1 0 5.297147 8.175415 4.815657 43 1 0 5.570592 6.422166 4.984037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112255 0.000000 3 F 5.953837 5.270188 0.000000 4 O 2.826489 4.942661 4.194626 0.000000 5 H 3.703294 5.101724 4.277238 0.977936 0.000000 6 N 7.602603 7.052767 3.897192 4.840796 4.145929 7 N 5.592662 6.028978 3.900116 2.769929 1.967383 8 N 5.643798 6.201102 2.868567 2.964411 2.541833 9 N 2.567461 5.643237 5.407093 4.190422 5.146711 10 N 9.355784 11.770511 12.387418 11.734198 12.703511 11 C 6.842167 6.555157 4.342311 4.042417 3.195050 12 C 6.908976 6.812667 2.884161 4.267895 3.794787 13 C 4.692574 6.144589 2.742946 2.420914 2.509738 14 C 3.351291 4.913549 2.964290 1.379840 1.912908 15 C 3.667638 3.697909 2.426224 2.479655 2.926350 16 C 3.523855 2.337929 3.592548 2.812048 3.148287 17 C 4.617839 1.340022 3.980749 4.139321 4.371335 18 C 5.543532 2.408859 3.569429 5.052778 5.326683 19 C 5.744552 3.562576 2.348675 4.833860 5.081959 20 C 5.089456 4.065924 1.350424 3.788190 4.037792 21 C 2.868373 4.858452 3.288628 2.400803 3.209481 22 C 1.744174 4.999309 4.712319 2.897177 3.853338 23 C 1.714776 5.954460 7.091469 4.492179 5.400951 24 C 2.544417 6.146444 6.716271 4.925186 5.887643 25 C 3.990230 7.182942 7.785303 6.380157 7.346531 26 C 4.704321 8.089366 9.119762 7.339850 8.292428 27 C 6.080250 9.177531 10.174710 8.674907 9.634586 28 C 6.766690 9.455590 10.072801 9.149875 10.118665 29 C 6.301427 8.704073 8.889778 8.409583 9.369485 30 C 4.984754 7.548697 7.666223 7.024836 7.983350 31 C 8.200716 10.722243 11.340053 10.581036 11.550204 32 H 7.354835 6.834999 5.306924 4.623998 3.686049 33 H 7.408505 7.281001 2.642619 4.951469 4.633577 34 H 2.936997 2.589582 4.465018 2.443227 2.779175 35 H 6.136108 2.692289 4.500851 6.010127 6.339604 36 H 3.746817 5.601273 3.116902 3.330628 4.068869 37 H 2.446051 6.533546 8.118549 5.261446 6.111878 38 H 4.425860 8.117034 9.443321 7.187502 8.107183 39 H 6.780265 9.957250 11.188817 9.467457 10.414290 40 H 7.129253 9.171236 9.043706 9.033760 9.976883 41 H 4.917610 7.102910 6.743056 6.579452 7.510870 42 H 5.280168 6.503236 2.252756 3.356008 3.545017 43 H 4.721293 6.969851 3.798687 2.592770 2.713655 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191561 6.625307 6.143148 0.000000 10 N 15.696498 14.238031 13.665321 7.617262 0.000000 11 C 1.354388 1.321188 2.087788 7.825893 15.431795 12 C 1.320307 2.198975 1.342515 7.193078 14.599741 13 C 3.609721 2.430433 1.454067 4.890229 12.328711 14 C 4.486782 2.878873 2.439497 3.775195 11.375811 15 C 4.932731 3.739808 3.278185 3.614376 11.002019 16 C 5.573223 4.243701 4.211433 4.033124 11.154365 17 C 6.168715 5.200755 5.147016 4.821816 11.390740 18 C 6.430752 5.864729 5.509540 5.078064 11.243617 19 C 5.634065 5.317212 4.700939 5.040537 11.475479 20 C 4.720121 4.224929 3.485163 4.550509 11.526642 21 C 5.786144 4.343537 3.762439 2.408758 9.953241 22 C 7.089328 5.400154 5.043944 1.299906 8.874803 23 C 9.189638 7.251914 7.174481 2.307116 7.768520 24 C 9.305717 7.567679 7.248337 1.377382 6.864561 25 C 10.635758 8.980240 8.574620 2.458834 5.389678 26 C 11.809493 10.034756 9.735150 3.739948 4.831830 27 C 13.046390 11.337750 10.970675 4.878394 3.509033 28 C 13.225874 11.690122 11.177761 5.072474 2.596079 29 C 12.198200 10.808172 10.191491 4.224908 3.510808 30 C 10.868736 9.434216 8.851285 2.839335 4.834512 31 C 14.589288 13.099446 12.550526 6.477376 1.157662 32 H 2.150017 2.100842 3.128337 8.585206 16.197251 33 H 2.150605 3.226505 2.129979 7.328423 14.507522 34 H 5.889085 4.236597 4.478618 4.134635 11.247736 35 H 7.478888 6.949297 6.586815 5.461097 10.934876 36 H 6.036510 4.890822 4.041386 2.560457 9.708411 37 H 10.047045 8.027624 8.066675 3.349925 7.732139 38 H 11.843442 9.940654 9.778040 4.093650 5.635822 39 H 13.956297 12.175507 11.873828 5.844471 3.485906 40 H 12.524023 11.290457 10.572934 4.860199 3.488904 41 H 10.093019 8.809654 8.125784 2.463756 5.654390 42 H 3.931488 3.305206 2.068721 4.940671 12.118882 43 H 4.149090 2.781722 2.084867 5.093287 12.399512 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539606 0.000000 14 C 4.066076 3.617354 1.516418 0.000000 15 C 4.671281 4.121622 2.677685 1.553806 0.000000 16 C 5.078912 5.054127 3.893848 2.587368 1.485177 17 C 5.808354 5.750568 4.987138 3.821165 2.457698 18 C 6.371729 5.878894 5.296744 4.361470 2.818461 19 C 5.794078 4.924901 4.472262 3.852106 2.412324 20 C 4.845200 3.857245 3.147827 2.661543 1.475363 21 C 5.491017 4.794371 2.596848 1.472674 1.574180 22 C 6.620948 6.175803 3.877815 2.617460 2.674382 23 C 8.505671 8.401158 6.079052 4.784818 4.870528 24 C 8.805693 8.377623 6.027109 4.829429 4.734174 25 C 10.207647 9.648542 7.301632 6.183461 5.979932 26 C 11.287382 10.867207 8.477678 7.327546 7.201724 27 C 12.582127 12.060254 9.680680 8.578654 8.381631 28 C 12.898041 12.167768 9.858991 8.844917 8.526638 29 C 11.974354 11.100957 8.875758 7.931909 7.532303 30 C 10.607886 9.796093 7.549404 6.561430 6.196434 31 C 14.299084 13.507592 11.220256 10.243110 9.890427 32 H 1.080202 3.134259 4.461995 4.884996 5.445659 33 H 3.149835 1.080281 2.876446 4.058197 4.417614 34 H 5.159945 5.480455 4.171696 2.768436 2.226750 35 H 7.443077 6.928849 6.316724 5.341895 3.790606 36 H 5.964052 4.894541 2.761018 2.186142 2.209845 37 H 9.275508 9.323657 7.023604 5.725047 5.841746 38 H 11.207815 10.977180 8.574275 7.378793 7.371838 39 H 13.433115 12.999491 10.595750 9.473750 9.323047 40 H 12.410232 11.385724 9.264090 8.416700 7.935229 41 H 9.934264 8.985813 6.838208 5.935277 5.485155 42 H 4.143918 2.666087 1.087416 2.175393 2.895814 43 H 3.893054 3.176945 1.093744 2.118358 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745518 2.359605 1.341824 0.000000 20 C 2.445112 2.738404 2.363624 1.328674 0.000000 21 C 2.636848 3.726708 4.044283 3.615648 2.649895 22 C 3.096310 4.133887 4.643004 4.572926 3.880845 23 C 4.720898 5.567075 6.299787 6.603893 6.139704 24 C 4.842312 5.577522 5.999974 6.180753 5.786179 25 C 6.106164 6.669239 6.902864 7.108057 6.858663 26 C 7.185387 7.738140 8.085855 8.398469 8.166539 27 C 8.395139 8.845822 9.060515 9.374129 9.232077 28 C 8.671320 9.023196 9.011931 9.237232 9.179275 29 C 7.811044 8.135646 7.976655 8.089795 8.045883 30 C 6.495211 6.917430 6.854000 6.941770 6.802580 31 C 10.039961 10.321311 10.227061 10.456789 10.465227 32 H 5.615888 6.274302 6.965790 6.537982 5.694127 33 H 5.520093 6.125532 6.004381 4.883179 3.866499 34 H 1.082884 2.109482 3.402505 3.827951 3.433445 35 H 3.300602 2.195942 1.088185 2.160659 3.330570 36 H 3.478974 4.380939 4.358137 3.684000 2.728040 37 H 5.538262 6.326234 7.149076 7.560650 7.142142 38 H 7.237547 7.865269 8.396860 8.771633 8.476534 39 H 9.261854 9.714643 10.001552 10.371837 10.229768 40 H 8.306377 8.542930 8.202875 8.235159 8.266145 41 H 5.937011 6.333119 6.118828 6.072952 5.935553 42 H 4.305255 5.242186 5.253394 4.230481 2.932720 43 H 4.676237 5.872497 6.281185 5.509591 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540218 1.475023 0.000000 26 C 6.096943 4.721643 3.025050 2.507421 1.400789 27 C 7.281528 5.973492 4.408037 3.778606 2.421870 28 C 7.448666 6.305939 5.209631 4.268498 2.793600 29 C 6.486120 5.516507 4.953228 3.763932 2.421399 30 C 5.124790 4.130410 3.771744 2.484810 1.400264 31 C 8.829762 7.726979 6.623926 5.706903 4.232017 32 H 6.321299 7.339924 9.052541 9.476328 10.909264 33 H 4.999068 6.449857 8.782966 8.594994 9.769457 34 H 2.969139 3.077014 4.280062 4.703065 6.054280 35 H 4.841389 5.243117 6.652482 6.263819 6.981018 36 H 1.085548 2.129266 4.483626 3.906541 4.937329 37 H 4.931063 3.482312 1.080016 2.211309 2.944226 38 H 6.291862 4.839881 2.725611 2.734132 2.161299 39 H 8.227175 6.869162 5.071898 4.655413 3.406644 40 H 6.949091 6.155184 5.896399 4.634514 3.406246 41 H 4.466427 3.729712 4.035397 2.673208 2.145416 42 H 2.752650 4.145292 6.481076 6.199359 7.341294 43 H 3.076890 4.101365 6.080550 6.111900 7.380179 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414728 2.789896 2.408826 1.386845 0.000000 31 C 3.722482 2.455987 1.438417 2.456758 3.724438 32 H 11.926644 13.249835 13.639903 12.770312 11.392979 33 H 11.046722 12.169671 12.156924 11.016208 9.767011 34 H 6.987707 8.268372 8.716397 7.998910 6.666716 35 H 8.113736 8.972384 8.842421 7.824536 6.827683 36 H 6.255985 7.319342 7.302885 6.216854 4.927131 37 H 2.914998 4.248627 5.283834 5.309266 4.310823 38 H 1.084743 2.134019 3.386476 3.873058 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406132 2.153641 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149288 1.083499 42 H 8.599522 9.712813 9.737412 8.652840 7.386894 43 H 8.469178 9.681068 9.932968 9.029722 7.719412 31 32 33 34 35 31 C 0.000000 32 H 15.055158 0.000000 33 H 13.448029 4.165316 0.000000 34 H 10.114845 5.563423 6.090537 0.000000 35 H 9.972412 8.010225 6.995581 4.185516 0.000000 36 H 8.621949 6.890949 4.865858 3.979690 5.081195 37 H 6.626606 9.742621 9.760793 4.969232 7.443496 38 H 4.587933 11.772319 11.255444 6.879400 8.489975 39 H 2.672046 14.060921 13.148022 9.054523 9.897366 40 H 2.673183 13.251721 11.202789 8.614196 7.985222 41 H 4.603184 10.767591 8.885505 6.259302 6.130377 42 H 11.044852 5.193440 2.568808 4.792210 6.214296 43 H 11.292371 4.797419 3.536016 4.764029 7.282507 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605478 2.255808 0.000000 39 H 8.318941 4.703373 2.462611 0.000000 40 H 6.540176 6.331054 4.957272 4.297940 0.000000 41 H 4.123344 4.781271 4.293427 4.957437 2.486198 42 H 2.492683 7.489864 8.827429 10.679873 8.921171 43 H 3.226471 6.963457 8.497952 10.548428 9.471119 41 42 43 41 H 0.000000 42 H 6.570988 0.000000 43 H 7.095761 1.782416 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): 0.3255880 0.0636694 0.0617264 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 2864.6326797400 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000044 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2642 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1771 1310. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001669 -0.000000330 -0.000000014 2 9 -0.000000709 -0.000002222 0.000000356 3 9 -0.000001833 0.000001316 -0.000000070 4 8 0.000001056 0.000000792 -0.000000038 5 1 0.000001265 0.000000877 -0.000000343 6 7 -0.000000688 0.000002430 -0.000000306 7 7 0.000000608 0.000001674 -0.000000426 8 7 -0.000000071 0.000002161 -0.000000229 9 7 0.000000239 -0.000000230 0.000000039 10 7 -0.000000226 -0.000002102 0.000000372 11 6 0.000000356 0.000001948 -0.000000303 12 6 -0.000000745 0.000002590 -0.000000494 13 6 -0.000000037 0.000002055 -0.000000347 14 6 0.000000311 0.000001142 -0.000000202 15 6 -0.000000608 0.000000269 -0.000000164 16 6 -0.000000168 -0.000000722 0.000000180 17 6 -0.000000875 -0.000001363 0.000000345 18 6 -0.000001854 -0.000001339 0.000000252 19 6 -0.000001946 -0.000000146 0.000000129 20 6 -0.000001661 0.000000379 0.000000045 21 6 -0.000000083 0.000000572 0.000000004 22 6 0.000000524 0.000000067 -0.000000189 23 6 0.000001633 -0.000000838 0.000000067 24 6 0.000000806 -0.000000755 0.000000196 25 6 0.000000625 -0.000001048 0.000000149 26 6 0.000001383 -0.000001421 0.000000085 27 6 0.000001132 -0.000001878 0.000000189 28 6 0.000000194 -0.000001591 0.000000216 29 6 -0.000000500 -0.000001046 0.000000080 30 6 -0.000000331 -0.000000889 0.000000113 31 6 -0.000000168 -0.000001809 0.000000466 32 1 0.000000700 0.000001780 -0.000000332 33 1 -0.000001405 0.000002901 -0.000000392 34 1 0.000000521 -0.000000839 0.000000109 35 1 -0.000002381 -0.000001717 0.000000443 36 1 -0.000000588 0.000001096 -0.000000161 37 1 0.000002277 -0.000001370 0.000000119 38 1 0.000002070 -0.000001635 0.000000188 39 1 0.000001639 -0.000002158 0.000000313 40 1 -0.000001251 -0.000000912 0.000000229 41 1 -0.000000846 -0.000000429 0.000000115 42 1 -0.000000640 0.000002288 -0.000000349 43 1 0.000000606 0.000002455 -0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002901 RMS 0.000001103 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 0.000000063 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= 3.82D-11 DEPred=-1.19D-11 R=-3.21D+00 Trust test=-3.21D+00 RLast= 9.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-9.70362508D-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= 2.24700288D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 -0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 0.00000 0.00000 -0.00000 -0.00000 2.60288 R15 2.18766 0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 -0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 -0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 -0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 -0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 -0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 -0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 -0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55227 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A7 2.27676 0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 -0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 -0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 -0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10532 -0.00000 0.00000 0.00000 0.00000 2.10533 A26 2.03695 0.00000 0.00000 -0.00000 -0.00000 2.03695 A27 2.14564 -0.00000 0.00000 -0.00000 -0.00000 2.14564 A28 1.94359 0.00000 0.00000 0.00000 0.00000 1.94359 A29 2.07749 0.00000 0.00000 0.00000 0.00000 2.07750 A30 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A31 2.10126 -0.00000 0.00000 -0.00000 -0.00000 2.10126 A32 2.08428 0.00000 0.00000 0.00000 0.00000 2.08428 A33 2.09755 0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11204 0.00000 0.00000 -0.00000 -0.00000 2.11204 A35 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A36 2.07906 0.00000 0.00000 0.00000 0.00000 2.07906 A37 2.00525 0.00000 0.00000 0.00000 0.00000 2.00525 A38 2.06947 -0.00000 0.00000 -0.00000 -0.00000 2.06947 A39 2.18534 -0.00000 0.00000 -0.00000 -0.00000 2.18534 A40 2.17335 -0.00000 0.00000 -0.00001 -0.00001 2.17334 A41 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 A42 2.13774 -0.00000 0.00000 -0.00000 -0.00000 2.13774 A43 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 A44 2.18258 -0.00000 0.00000 -0.00000 -0.00000 2.18258 A45 2.03519 -0.00000 0.00000 -0.00000 -0.00000 2.03519 A46 2.13597 0.00000 0.00000 0.00000 0.00000 2.13598 A47 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A48 1.94494 0.00000 0.00000 -0.00000 -0.00000 1.94494 A49 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A50 2.19265 -0.00000 0.00000 0.00000 0.00000 2.19265 A51 2.09703 0.00000 0.00000 0.00000 0.00000 2.09703 A52 1.93297 -0.00000 0.00000 -0.00000 -0.00000 1.93297 A53 2.10198 0.00000 0.00000 0.00000 0.00000 2.10199 A54 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A55 1.99592 -0.00000 0.00000 0.00000 0.00000 1.99592 A56 2.07780 0.00000 0.00000 0.00000 0.00000 2.07780 A57 2.20944 -0.00000 0.00000 -0.00000 -0.00000 2.20944 A58 2.11777 -0.00000 0.00000 -0.00000 -0.00000 2.11776 A59 2.08670 0.00000 0.00000 0.00000 0.00000 2.08670 A60 2.07872 0.00000 0.00000 0.00000 0.00000 2.07872 A61 2.10697 0.00000 0.00000 -0.00000 -0.00000 2.10697 A62 2.09928 0.00000 0.00000 -0.00000 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-2.56303 D41 2.45540 -0.00000 0.00000 -0.00001 -0.00001 2.45539 D42 -0.06253 -0.00000 0.00000 -0.00001 -0.00001 -0.06254 D43 0.07342 0.00000 0.00000 0.00001 0.00001 0.07343 D44 2.66169 0.00000 0.00000 0.00000 0.00000 2.66170 D45 -2.38733 0.00000 0.00000 0.00001 0.00001 -2.38733 D46 0.20094 0.00000 0.00000 0.00000 0.00000 0.20094 D47 -2.88944 0.00000 0.00000 0.00001 0.00001 -2.88943 D48 0.26670 0.00000 0.00000 0.00001 0.00001 0.26671 D49 -0.30208 0.00000 0.00000 0.00001 0.00001 -0.30208 D50 2.85406 0.00000 0.00000 0.00001 0.00001 2.85406 D51 2.27138 0.00000 0.00000 0.00001 0.00001 2.27139 D52 -0.85566 0.00000 0.00000 0.00001 0.00001 -0.85566 D53 0.10089 0.00000 0.00000 -0.00001 -0.00001 0.10088 D54 3.08463 0.00000 0.00000 -0.00001 -0.00001 3.08462 D55 -2.44611 -0.00000 0.00000 -0.00001 -0.00001 -2.44612 D56 0.53763 0.00000 0.00000 -0.00001 -0.00001 0.53763 D57 1.27400 -0.00000 0.00000 -0.00002 -0.00002 1.27398 D58 -2.02544 -0.00000 0.00000 -0.00001 -0.00001 -2.02545 D59 -0.19238 0.00000 0.00000 -0.00000 -0.00000 -0.19238 D60 -2.54930 0.00000 0.00000 -0.00000 -0.00000 -2.54930 D61 2.32753 0.00000 0.00000 0.00000 0.00000 2.32753 D62 -0.02939 0.00000 0.00000 0.00000 0.00000 -0.02939 D63 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D64 -0.20508 0.00000 0.00000 -0.00000 -0.00000 -0.20508 D65 -0.01840 0.00000 0.00000 -0.00000 -0.00000 -0.01840 D66 2.92186 0.00000 0.00000 -0.00000 -0.00000 2.92186 D67 -2.82269 0.00000 0.00000 -0.00000 -0.00000 -2.82269 D68 0.53623 0.00000 0.00000 -0.00000 -0.00000 0.53623 D69 0.51590 -0.00000 0.00000 -0.00000 -0.00000 0.51590 D70 -2.40836 -0.00000 0.00000 -0.00000 -0.00000 -2.40836 D71 -0.28212 0.00000 0.00000 0.00000 0.00000 -0.28212 D72 2.62557 0.00000 0.00000 0.00000 0.00000 2.62557 D73 2.72193 0.00000 0.00000 0.00001 0.00001 2.72194 D74 -0.25477 0.00000 0.00000 0.00000 0.00000 -0.25477 D75 -0.14303 0.00000 0.00000 -0.00002 -0.00002 -0.14305 D76 2.98586 -0.00000 0.00000 -0.00002 -0.00002 2.98584 D77 1.17346 0.00000 0.00000 -0.00001 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3.13684 0.00000 0.00000 -0.00000 -0.00000 3.13684 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12770 -0.00000 0.00000 -0.00001 -0.00001 3.12770 D100 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14007 D103 3.13535 -0.00000 0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 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 0.000053 0.000004 NO Predicted change in Energy=-5.290070D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582876 5.331212 7.264140 2 9 0 -1.125997 7.964924 3.820203 3 9 0 3.877100 9.621372 3.832065 4 8 0 3.100060 5.639935 4.899424 5 1 0 3.275080 5.388970 3.970584 6 7 0 5.296552 7.400554 0.961296 7 7 0 4.416032 5.999734 2.488763 8 7 0 4.967718 7.072054 3.097035 9 7 0 2.037246 7.549119 8.475044 10 7 0 -0.334680 9.377305 15.478929 11 6 0 4.635396 6.244786 1.209166 12 6 0 5.483599 7.895711 2.170859 13 6 0 4.926131 7.189516 4.545753 14 6 0 3.519080 6.945288 5.055740 15 6 0 2.407026 8.020747 4.910691 16 6 0 1.047493 7.532791 4.565264 17 6 0 0.103315 8.392315 4.139245 18 6 0 0.339758 9.824189 4.264382 19 6 0 1.628863 10.191348 4.201976 20 6 0 2.656125 9.361249 4.347045 21 6 0 3.043495 7.598262 6.287085 22 6 0 2.260643 6.935975 7.350809 23 6 0 0.956781 5.544715 8.846188 24 6 0 1.298770 6.773335 9.341066 25 6 0 0.947366 7.316159 10.666792 26 6 0 0.338614 6.517206 11.643164 27 6 0 0.005181 7.042986 12.881090 28 6 0 0.283828 8.385913 13.160693 29 6 0 0.897009 9.192522 12.196465 30 6 0 1.225064 8.656926 10.959995 31 6 0 -0.058787 8.935562 14.445039 32 1 0 4.306303 5.565833 0.436148 33 1 0 5.967357 8.828062 2.423261 34 1 0 0.817137 6.480081 4.671909 35 1 0 -0.478093 10.459471 4.598577 36 1 0 3.666275 8.391698 6.688358 37 1 0 0.375603 4.764120 9.314523 38 1 0 0.129803 5.471874 11.442299 39 1 0 -0.464978 6.421841 13.635074 40 1 0 1.111103 10.231522 12.420748 41 1 0 1.700030 9.271277 10.204383 42 1 0 5.297151 8.175397 4.815673 43 1 0 5.570573 6.422144 4.984056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112253 0.000000 3 F 5.953829 5.270193 0.000000 4 O 2.826488 4.942655 4.194626 0.000000 5 H 3.703296 5.101728 4.277247 0.977936 0.000000 6 N 7.602592 7.052730 3.897204 4.840786 4.145918 7 N 5.592667 6.028996 3.900151 2.769933 1.967384 8 N 5.643797 6.201093 2.868578 2.964408 2.541826 9 N 2.567460 5.643274 5.407084 4.190419 5.146711 10 N 9.355781 11.770594 12.387417 11.734193 12.703510 11 C 6.842164 6.555154 4.342343 4.042413 3.195045 12 C 6.908966 6.812627 2.884155 4.267886 3.794775 13 C 4.692576 6.144585 2.742944 2.420913 2.509732 14 C 3.351292 4.913547 2.964285 1.379839 1.912909 15 C 3.667635 3.697909 2.426222 2.479654 2.926357 16 C 3.523850 2.337929 3.592551 2.812045 3.148294 17 C 4.617837 1.340022 3.980752 4.139317 4.371340 18 C 5.543531 2.408858 3.569429 5.052774 5.326688 19 C 5.744553 3.562579 2.348675 4.833861 5.081968 20 C 5.089450 4.065923 1.350425 3.788189 4.037799 21 C 2.868372 4.858457 3.288616 2.400801 3.209482 22 C 1.744174 4.999324 4.712309 2.897175 3.853339 23 C 1.714776 5.954485 7.091462 4.492177 5.400952 24 C 2.544417 6.146487 6.716264 4.925182 5.887643 25 C 3.990229 7.183001 7.785296 6.380153 7.346530 26 C 4.704319 8.089480 9.119759 7.339837 8.292420 27 C 6.080249 9.177647 10.174708 8.674896 9.634579 28 C 6.766688 9.455664 10.072798 9.149870 10.118663 29 C 6.301425 8.704097 8.889772 8.409584 9.369490 30 C 4.984752 7.548707 7.666214 7.024839 7.983356 31 C 8.200714 10.722323 11.340051 10.581032 11.550203 32 H 7.354834 6.835010 5.306964 4.623997 3.686047 33 H 7.408491 7.280942 2.642583 4.951457 4.633564 34 H 2.936991 2.589581 4.465022 2.443224 2.779184 35 H 6.136111 2.692287 4.500850 6.010125 6.339610 36 H 3.746819 5.601278 3.116882 3.330628 4.068869 37 H 2.446052 6.533567 8.118542 5.261446 6.111881 38 H 4.425859 8.117184 9.443317 7.187481 8.107168 39 H 6.780264 9.957396 11.188817 9.467441 10.414279 40 H 7.129251 9.171229 9.043699 9.033766 9.976892 41 H 4.917608 7.102868 6.743043 6.579461 7.510881 42 H 5.280172 6.503237 2.252749 3.356008 3.545013 43 H 4.721296 6.969847 3.798684 2.592769 2.713643 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350639 0.000000 9 N 8.191555 6.625314 6.143145 0.000000 10 N 15.696496 14.238036 13.665317 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431800 12 C 1.320307 2.198976 1.342515 7.193068 14.599733 13 C 3.609721 2.430431 1.454067 4.890224 12.328701 14 C 4.486775 2.878883 2.439497 3.775194 11.375810 15 C 4.932720 3.739831 3.278187 3.614386 11.002039 16 C 5.573201 4.243722 4.211429 4.033145 11.154403 17 C 6.168684 5.200775 5.147009 4.821848 11.390806 18 C 6.430723 5.864750 5.509534 5.078099 11.243693 19 C 5.634047 5.317239 4.700940 5.040562 11.475532 20 C 4.720114 4.224958 3.485168 4.550517 11.526665 21 C 5.786138 4.343547 3.762439 2.408758 9.953243 22 C 7.089320 5.400161 5.043943 1.299907 8.874803 23 C 9.189629 7.251918 7.174478 2.307117 7.768517 24 C 9.305709 7.567684 7.248333 1.377382 6.864560 25 C 10.635751 8.980244 8.574616 2.458834 5.389678 26 C 11.809478 10.034748 9.735131 3.739944 4.831830 27 C 13.046378 11.337745 10.970659 4.878391 3.509033 28 C 13.225870 11.690126 11.177757 5.072475 2.596079 29 C 12.198203 10.808187 10.191500 4.224913 3.510808 30 C 10.868739 9.434232 8.851295 2.839341 4.834512 31 C 14.589285 13.099452 12.550522 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585214 16.197262 33 H 2.150605 3.226506 2.129980 7.328407 14.507508 34 H 5.889065 4.236615 4.478614 4.134651 11.247767 35 H 7.478858 6.949319 6.586811 5.461142 10.934976 36 H 6.036507 4.890831 4.041387 2.560454 9.708409 37 H 10.047036 8.027628 8.066674 3.349926 7.732133 38 H 11.843418 9.940635 9.778008 4.093640 5.635824 39 H 13.956280 12.175495 11.873804 5.844466 3.485907 40 H 12.524034 11.290479 10.572953 4.860206 3.488903 41 H 10.093029 8.809680 8.125808 2.463769 5.654390 42 H 3.931490 3.305207 2.068721 4.940668 12.118874 43 H 4.149094 2.781706 2.084866 5.093277 12.399489 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539608 0.000000 14 C 4.066078 3.617344 1.516419 0.000000 15 C 4.671291 4.121604 2.677688 1.553807 0.000000 16 C 5.078917 5.054099 3.893847 2.587367 1.485176 17 C 5.808356 5.750532 4.987136 3.821165 2.457697 18 C 6.371734 5.878858 5.296743 4.361469 2.818460 19 C 5.794092 4.924873 4.472264 3.852109 2.412327 20 C 4.845218 3.857226 3.147830 2.661542 1.475362 21 C 5.491021 4.794362 2.596849 1.472674 1.574181 22 C 6.620949 6.175793 3.877814 2.617459 2.674385 23 C 8.505670 8.401148 6.079050 4.784818 4.870532 24 C 8.805693 8.377613 6.027103 4.829427 4.734183 25 C 10.207649 9.648532 7.301624 6.183459 5.979945 26 C 11.287376 10.867185 8.477650 7.327535 7.201747 27 C 12.582123 12.060235 9.680654 8.578645 8.381655 28 C 12.898045 12.167759 9.858982 8.844915 8.526655 29 C 11.974365 11.100960 8.875767 7.931915 7.532311 30 C 10.607896 9.796096 7.549416 6.561437 6.196438 31 C 14.299090 13.507584 11.220247 10.243108 9.890446 32 H 1.080202 3.134259 4.461994 4.885002 5.445676 33 H 3.149835 1.080281 2.876449 4.058182 4.417581 34 H 5.159948 5.480432 4.171695 2.768436 2.226750 35 H 7.443081 6.928813 6.316726 5.341898 3.790607 36 H 5.964056 4.894534 2.761020 2.186141 2.209845 37 H 9.275506 9.323649 7.023604 5.725048 5.841749 38 H 11.207800 10.977146 8.574229 7.378773 7.371866 39 H 13.433106 12.999465 10.595712 9.473737 9.323077 40 H 12.410249 11.385735 9.264112 8.416712 7.935232 41 H 9.934281 8.985827 6.838241 5.935292 5.485147 42 H 4.143920 2.666089 1.087416 2.175393 2.895819 43 H 3.893046 3.176956 1.093744 2.118358 3.545271 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456650 0.000000 19 C 2.745522 2.359608 1.341825 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636850 3.726713 4.044289 3.615654 2.649893 22 C 3.096318 4.133900 4.643018 4.572937 3.880845 23 C 4.720910 5.567094 6.299807 6.603908 6.139706 24 C 4.842334 5.577557 6.000011 6.180779 5.786187 25 C 6.106193 6.669287 6.902916 7.108094 6.858677 26 C 7.185443 7.738229 8.085948 8.398532 8.166565 27 C 8.395195 8.845913 9.060612 9.374196 9.232106 28 C 8.671355 9.023256 9.011998 9.237279 9.179295 29 C 7.811055 8.135666 7.976683 8.089816 8.045891 30 C 6.495214 6.917439 6.854014 6.941782 6.802582 31 C 10.039999 10.321375 10.227134 10.456840 10.465249 32 H 5.615903 6.274316 6.965807 6.538007 5.694154 33 H 5.520051 6.125476 6.004321 4.883124 3.866456 34 H 1.082884 2.109482 3.402504 3.827955 3.433445 35 H 3.300602 2.195940 1.088186 2.160659 3.330568 36 H 3.478975 4.380942 4.358143 3.684004 2.728035 37 H 5.538270 6.326250 7.149091 7.560661 7.142143 38 H 7.237621 7.865384 8.396977 8.771710 8.476566 39 H 9.261924 9.714756 10.001671 10.371919 10.229804 40 H 8.306372 8.542927 8.202877 8.235163 8.266145 41 H 5.936986 6.333085 6.118795 6.072931 5.935539 42 H 4.305257 5.242188 5.253398 4.230487 2.932725 43 H 4.676235 5.872494 6.281184 5.509594 4.187855 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096937 4.721639 3.025052 2.507420 1.400788 27 C 7.281524 5.973489 4.408037 3.778605 2.421870 28 C 7.448667 6.305939 5.209628 4.268497 2.793600 29 C 6.486126 5.516510 4.953223 3.763932 2.421399 30 C 5.124798 4.130415 3.771739 2.484810 1.400264 31 C 8.829764 7.726979 6.623922 5.706902 4.232016 32 H 6.321307 7.339929 9.052542 9.476333 10.909270 33 H 4.999051 6.449841 8.782951 8.594977 9.769440 34 H 2.969140 3.077020 4.280072 4.703083 6.054304 35 H 4.841400 5.243137 6.652510 6.263868 6.981086 36 H 1.085548 2.129266 4.483626 3.906538 4.937326 37 H 4.931064 3.482313 1.080016 2.211309 2.944223 38 H 6.291849 4.839872 2.725618 2.734130 2.161298 39 H 8.227168 6.869158 5.071900 4.655412 3.406643 40 H 6.949102 6.155189 5.896393 4.634514 3.406246 41 H 4.466441 3.729720 4.035390 2.673208 2.145416 42 H 2.752654 4.145294 6.481076 6.199355 7.341288 43 H 3.076892 4.101363 6.080545 6.111888 7.380162 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926646 13.249839 13.639912 12.770326 11.392992 33 H 11.046692 12.169644 12.156909 11.016205 9.767009 34 H 6.987757 8.268421 8.716425 7.998916 6.666715 35 H 8.113856 8.972510 8.842511 7.824574 6.827705 36 H 6.255969 7.319328 7.302883 6.216864 4.927144 37 H 2.915004 4.248629 5.283827 5.309255 4.310812 38 H 1.084743 2.134020 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395477 2.149288 1.083499 42 H 8.599495 9.712788 9.737406 8.652854 7.386911 43 H 8.469129 9.681022 9.932947 9.029731 7.719427 31 32 33 34 35 31 C 0.000000 32 H 15.055169 0.000000 33 H 13.448015 4.165316 0.000000 34 H 10.114875 5.563435 6.090501 0.000000 35 H 9.972508 8.010241 6.995521 4.185516 0.000000 36 H 8.621947 6.890956 4.865845 3.979690 5.081206 37 H 6.626599 9.742622 9.760780 4.969239 7.443518 38 H 4.587934 11.772313 11.255403 6.879469 8.490123 39 H 2.672046 14.060922 13.147988 9.054586 9.897520 40 H 2.673183 13.251740 11.202797 8.614187 7.985228 41 H 4.603185 10.767608 8.885515 6.259276 6.130341 42 H 11.044845 5.193443 2.568810 4.792211 6.214304 43 H 11.292350 4.797407 3.536036 4.764026 7.282511 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605450 2.255829 0.000000 39 H 8.318921 4.703379 2.462612 0.000000 40 H 6.540195 6.331041 4.957273 4.297940 0.000000 41 H 4.123373 4.781258 4.293427 4.957438 2.486198 42 H 2.492687 7.489866 8.827383 10.679837 8.921200 43 H 3.226475 6.963455 8.497876 10.548364 9.471147 41 42 43 41 H 0.000000 42 H 6.571029 0.000000 43 H 7.095807 1.782416 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): 0.3255869 0.0636694 0.0617263 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 2864.6317180568 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000094 0.000068 -0.000045 Rot= 1.000000 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2916. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3422 2682. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2916. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2149 1799. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 4 cycles NFock= 4 Conv=0.82D-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 0.000001556 -0.000000541 -0.000000052 2 9 -0.000000693 -0.000002234 0.000000400 3 9 -0.000001869 0.000001334 -0.000000121 4 8 0.000001293 0.000000627 -0.000000463 5 1 0.000001139 0.000000915 0.000000015 6 7 -0.000000365 0.000002429 -0.000000458 7 7 0.000000638 0.000001802 -0.000000218 8 7 -0.000000102 0.000002053 -0.000000493 9 7 0.000000162 -0.000000031 0.000000069 10 7 -0.000000329 -0.000002094 0.000000418 11 6 0.000000208 0.000002104 -0.000000342 12 6 -0.000000881 0.000002530 -0.000000329 13 6 0.000000049 0.000002044 -0.000000235 14 6 0.000000104 0.000001044 -0.000000168 15 6 -0.000000503 0.000000317 0.000000093 16 6 -0.000000227 -0.000000680 0.000000142 17 6 -0.000000755 -0.000001472 0.000000238 18 6 -0.000001932 -0.000000856 0.000000288 19 6 -0.000002225 -0.000000557 0.000000225 20 6 -0.000001460 0.000000537 -0.000000057 21 6 -0.000000069 0.000000788 -0.000000216 22 6 0.000000559 -0.000000056 0.000000081 23 6 0.000001770 -0.000000978 0.000000070 24 6 0.000000894 -0.000000659 0.000000012 25 6 0.000000640 -0.000000942 0.000000081 26 6 0.000001351 -0.000001553 0.000000143 27 6 0.000001041 -0.000001798 0.000000282 28 6 0.000000125 -0.000001581 0.000000300 29 6 -0.000000504 -0.000001042 0.000000242 30 6 -0.000000283 -0.000000866 0.000000095 31 6 0.000000036 -0.000001851 0.000000266 32 1 0.000000648 0.000001752 -0.000000309 33 1 -0.000001419 0.000002833 -0.000000388 34 1 0.000000520 -0.000000856 0.000000112 35 1 -0.000002273 -0.000001827 0.000000420 36 1 -0.000000627 0.000000998 -0.000000134 37 1 0.000002292 -0.000001336 0.000000049 38 1 0.000002022 -0.000001574 0.000000156 39 1 0.000001623 -0.000002106 0.000000258 40 1 -0.000001242 -0.000000970 0.000000225 41 1 -0.000000811 -0.000000467 0.000000123 42 1 -0.000000698 0.000002293 -0.000000355 43 1 0.000000597 0.000002527 -0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002833 RMS 0.000001103 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 0.000000042 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= -3.46D-11 DEPred=-5.29D-11 R= 6.53D-01 Trust test= 6.53D-01 RLast= 2.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.75554841D-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= 2.24700264D-03 Quartic linear search produced a step of -0.21099. 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 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 -0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 0.00000 -0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 -0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 -0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 -0.00000 0.00000 2.49668 R11 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 0.00000 -0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 -0.00000 0.00000 -0.00000 -0.00000 2.60288 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 0.00000 -0.00000 0.00000 0.00000 2.04129 R17 2.04143 -0.00000 0.00000 -0.00000 0.00000 2.04143 R18 2.86562 -0.00000 -0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 -0.00000 0.00000 -0.00000 0.00000 2.05492 R20 2.06688 -0.00000 -0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 -0.00000 -0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 -0.00000 0.00000 -0.00000 0.00000 2.78295 R23 2.80658 -0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 -0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 -0.00000 0.00000 -0.00000 2.97477 R26 2.54359 -0.00000 -0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 -0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 -0.00000 -0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 -0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 -0.00000 -0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 -0.00000 -0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04093 -0.00000 -0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 0.00000 0.00000 -0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 -0.00000 0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 0.00000 -0.00000 0.00000 0.00000 2.61854 R40 2.04987 -0.00000 -0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R43 2.64315 0.00000 -0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 -0.00000 0.00000 0.00000 2.71821 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 -0.00000 -0.00000 0.00000 -0.00000 2.04899 R47 2.04752 -0.00000 -0.00000 0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 -0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 0.00000 -0.00000 0.00000 -0.00000 1.87132 A3 1.79418 -0.00000 -0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 -0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 0.00000 0.00000 -0.00000 0.00000 2.15810 A11 2.12460 -0.00000 -0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 -0.00000 0.00000 0.00000 2.21575 A14 2.14170 -0.00000 -0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 -0.00000 -0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 0.00000 -0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 -0.00000 -0.00000 0.00000 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0.00000 -0.04510 D40 -2.56303 0.00000 0.00000 -0.00000 0.00000 -2.56303 D41 2.45539 -0.00000 0.00000 0.00000 0.00000 2.45539 D42 -0.06254 0.00000 0.00000 -0.00000 0.00000 -0.06254 D43 0.07343 0.00000 -0.00000 -0.00000 -0.00000 0.07343 D44 2.66170 -0.00000 -0.00000 -0.00000 -0.00000 2.66170 D45 -2.38733 0.00000 -0.00000 0.00000 -0.00000 -2.38733 D46 0.20094 0.00000 -0.00000 0.00000 -0.00000 0.20094 D47 -2.88943 0.00000 -0.00000 -0.00000 -0.00000 -2.88943 D48 0.26671 -0.00000 -0.00000 -0.00000 -0.00000 0.26671 D49 -0.30208 -0.00000 -0.00000 -0.00000 -0.00000 -0.30208 D50 2.85406 -0.00000 -0.00000 -0.00000 -0.00000 2.85406 D51 2.27139 0.00000 -0.00000 -0.00000 -0.00000 2.27139 D52 -0.85566 -0.00000 -0.00000 -0.00000 -0.00000 -0.85566 D53 0.10088 -0.00000 0.00000 0.00000 0.00000 0.10088 D54 3.08462 -0.00000 0.00000 0.00000 0.00000 3.08463 D55 -2.44612 0.00000 0.00000 0.00000 0.00000 -2.44612 D56 0.53763 0.00000 0.00000 0.00000 0.00000 0.53763 D57 1.27398 0.00000 0.00000 0.00000 0.00000 1.27399 D58 -2.02545 0.00000 0.00000 0.00000 0.00000 -2.02545 D59 -0.19238 0.00000 0.00000 0.00000 0.00000 -0.19238 D60 -2.54930 0.00000 0.00000 0.00000 0.00000 -2.54930 D61 2.32753 0.00000 -0.00000 0.00000 0.00000 2.32753 D62 -0.02939 0.00000 -0.00000 0.00000 -0.00000 -0.02939 D63 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D64 -0.20508 -0.00000 0.00000 -0.00000 0.00000 -0.20508 D65 -0.01840 0.00000 0.00000 0.00000 0.00000 -0.01840 D66 2.92186 -0.00000 0.00000 -0.00000 0.00000 2.92186 D67 -2.82269 -0.00000 0.00000 0.00000 0.00000 -2.82269 D68 0.53623 -0.00000 0.00000 0.00000 0.00000 0.53623 D69 0.51590 -0.00000 0.00000 0.00000 0.00000 0.51590 D70 -2.40836 0.00000 0.00000 0.00000 0.00000 -2.40836 D71 -0.28212 0.00000 -0.00000 -0.00000 -0.00000 -0.28212 D72 2.62557 -0.00000 -0.00000 -0.00000 -0.00000 2.62557 D73 2.72194 -0.00000 -0.00000 -0.00000 -0.00000 2.72193 D74 -0.25477 -0.00000 -0.00000 -0.00000 -0.00000 -0.25477 D75 -0.14305 -0.00000 0.00000 0.00000 0.00001 -0.14304 D76 2.98584 0.00000 0.00000 0.00000 0.00001 2.98585 D77 1.17345 0.00000 0.00000 0.00000 0.00001 1.17346 D78 -1.98084 0.00000 0.00000 0.00000 0.00001 -1.98084 D79 -2.75552 0.00000 0.00000 0.00000 0.00001 -2.75551 D80 0.37337 0.00000 0.00000 0.00000 0.00001 0.37338 D81 0.01167 -0.00000 -0.00000 -0.00000 -0.00000 0.01167 D82 -3.13820 -0.00000 -0.00000 -0.00000 -0.00000 -3.13820 D83 -3.12472 0.00000 -0.00000 0.00000 -0.00000 -3.12472 D84 0.00859 0.00000 -0.00000 0.00000 -0.00000 0.00859 D85 -3.00737 0.00000 -0.00002 0.00000 -0.00002 -3.00739 D86 0.13492 0.00000 -0.00002 0.00000 -0.00002 0.13490 D87 0.14285 0.00000 -0.00002 0.00000 -0.00002 0.14283 D88 -2.99804 0.00000 -0.00002 0.00000 -0.00002 -2.99806 D89 -3.13341 -0.00000 -0.00000 -0.00000 -0.00000 -3.13341 D90 0.01836 -0.00000 -0.00000 -0.00000 -0.00000 0.01836 D91 0.00748 0.00000 -0.00000 -0.00000 -0.00000 0.00748 D92 -3.12393 -0.00000 -0.00000 -0.00000 -0.00000 -3.12393 D93 3.13492 0.00000 0.00000 0.00000 0.00000 3.13492 D94 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D95 -0.00599 0.00000 0.00000 0.00000 0.00000 -0.00599 D96 3.13684 0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 -0.00000 0.00000 -0.00000 -3.14051 D99 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14007 0.00000 -0.00000 -0.00000 -0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00336 -0.00000 0.00000 -0.00000 0.00000 -0.00336 D105 0.00283 -0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.14002 -0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 D108 -0.00132 -0.00000 0.00000 -0.00000 0.00000 -0.00132 D109 0.00090 0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14124 0.00000 -0.00000 0.00000 -0.00000 3.14124 D111 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 -0.00000 0.00000 -0.00000 0.00091 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 0.000011 0.000004 NO Predicted change in Energy=-2.400634D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582894 5.331204 7.264146 2 9 0 -1.126000 7.964919 3.820220 3 9 0 3.877094 9.621370 3.832059 4 8 0 3.100065 5.639933 4.899424 5 1 0 3.275078 5.388971 3.970582 6 7 0 5.296554 7.400558 0.961292 7 7 0 4.416020 5.999744 2.488756 8 7 0 4.967716 7.072057 3.097031 9 7 0 2.037249 7.549118 8.475043 10 7 0 -0.334694 9.377313 15.478920 11 6 0 4.635387 6.244796 1.209160 12 6 0 5.483605 7.895712 2.170856 13 6 0 4.926132 7.189517 4.545750 14 6 0 3.519083 6.945286 5.055739 15 6 0 2.407027 8.020744 4.910693 16 6 0 1.047494 7.532787 4.565271 17 6 0 0.103313 8.392311 4.139257 18 6 0 0.339755 9.824185 4.264395 19 6 0 1.628860 10.191344 4.201983 20 6 0 2.656124 9.361246 4.347046 21 6 0 3.043500 7.598260 6.287086 22 6 0 2.260651 6.935971 7.350811 23 6 0 0.956796 5.544708 8.846193 24 6 0 1.298776 6.773332 9.341067 25 6 0 0.947367 7.316159 10.666790 26 6 0 0.338601 6.517211 11.643158 27 6 0 0.005164 7.042993 12.881082 28 6 0 0.283822 8.385918 13.160688 29 6 0 0.897016 9.192521 12.196464 30 6 0 1.225075 8.656923 10.959996 31 6 0 -0.058798 8.935569 14.445032 32 1 0 4.306287 5.565848 0.436141 33 1 0 5.967371 8.828057 2.423260 34 1 0 0.817139 6.480076 4.671916 35 1 0 -0.478095 10.459465 4.598596 36 1 0 3.666280 8.391696 6.688357 37 1 0 0.375623 4.764111 9.314530 38 1 0 0.129779 5.471882 11.442291 39 1 0 -0.465007 6.421852 13.635062 40 1 0 1.111118 10.231519 12.420749 41 1 0 1.700052 9.271270 10.204387 42 1 0 5.297151 8.175398 4.815670 43 1 0 5.570577 6.422146 4.984050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112258 0.000000 3 F 5.953832 5.270192 0.000000 4 O 2.826488 4.942657 4.194626 0.000000 5 H 3.703294 5.101726 4.277244 0.977936 0.000000 6 N 7.602596 7.052742 3.897201 4.840790 4.145923 7 N 5.592664 6.028987 3.900139 2.769931 1.967384 8 N 5.643797 6.201095 2.868574 2.964409 2.541829 9 N 2.567461 5.643262 5.407085 4.190420 5.146710 10 N 9.355782 11.770569 12.387417 11.734194 12.703510 11 C 6.842164 6.555153 4.342333 4.042415 3.195047 12 C 6.908969 6.812640 2.884158 4.267890 3.794780 13 C 4.692574 6.144586 2.742944 2.420913 2.509734 14 C 3.351291 4.913548 2.964286 1.379840 1.912909 15 C 3.667637 3.697909 2.426222 2.479655 2.926354 16 C 3.523855 2.337929 3.592550 2.812046 3.148291 17 C 4.617842 1.340022 3.980752 4.139318 4.371338 18 C 5.543535 2.408859 3.569429 5.052776 5.326686 19 C 5.744555 3.562578 2.348675 4.833861 5.081965 20 C 5.089453 4.065924 1.350424 3.788189 4.037797 21 C 2.868373 4.858456 3.288619 2.400802 3.209482 22 C 1.744174 4.999321 4.712311 2.897176 3.853338 23 C 1.714776 5.954482 7.091464 4.492177 5.400950 24 C 2.544417 6.146476 6.716265 4.925183 5.887642 25 C 3.990230 7.182984 7.785298 6.380153 7.346529 26 C 4.704320 8.089454 9.119760 7.339840 8.292421 27 C 6.080249 9.177619 10.174709 8.674898 9.634580 28 C 6.766688 9.455642 10.072799 9.149871 10.118663 29 C 6.301426 8.704083 8.889773 8.409584 9.369488 30 C 4.984752 7.548697 7.666216 7.024839 7.983354 31 C 8.200715 10.722299 11.340051 10.581033 11.550202 32 H 7.354834 6.835004 5.306951 4.623998 3.686048 33 H 7.408495 7.280963 2.642596 4.951461 4.633569 34 H 2.936996 2.589582 4.465021 2.443225 2.779181 35 H 6.136114 2.692288 4.500850 6.010126 6.339608 36 H 3.746818 5.601276 3.116887 3.330628 4.068869 37 H 2.446052 6.533566 8.118544 5.261445 6.111879 38 H 4.425859 8.117153 9.443318 7.187485 8.107170 39 H 6.780264 9.957363 11.188817 9.467444 10.414281 40 H 7.129251 9.171220 9.043700 9.033765 9.976889 41 H 4.917609 7.102866 6.743045 6.579459 7.510878 42 H 5.280169 6.503237 2.252751 3.356008 3.545015 43 H 4.721293 6.969848 3.798685 2.592768 2.713647 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191557 6.625311 6.143146 0.000000 10 N 15.696498 14.238034 13.665318 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825895 15.431798 12 C 1.320307 2.198976 1.342515 7.193071 14.599736 13 C 3.609721 2.430432 1.454067 4.890226 12.328705 14 C 4.486777 2.878879 2.439497 3.775194 11.375810 15 C 4.932724 3.739822 3.278186 3.614382 11.002033 16 C 5.573209 4.243713 4.211430 4.033138 11.154392 17 C 6.168694 5.200766 5.147011 4.821838 11.390787 18 C 6.430733 5.864741 5.509535 5.078088 11.243671 19 C 5.634052 5.317228 4.700939 5.040554 11.475517 20 C 4.720117 4.224947 3.485166 4.550514 11.526659 21 C 5.786140 4.343543 3.762439 2.408758 9.953243 22 C 7.089323 5.400158 5.043943 1.299906 8.874803 23 C 9.189632 7.251916 7.174478 2.307116 7.768518 24 C 9.305712 7.567682 7.248334 1.377382 6.864560 25 C 10.635753 8.980242 8.574616 2.458834 5.389678 26 C 11.809482 10.034749 9.735135 3.739944 4.831830 27 C 13.046381 11.337745 10.970662 4.878392 3.509033 28 C 13.225871 11.690124 11.177758 5.072475 2.596079 29 C 12.198203 10.808182 10.191499 4.224912 3.510808 30 C 10.868739 9.434227 8.851293 2.839340 4.834512 31 C 14.589287 13.099449 12.550523 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585211 16.197258 33 H 2.150605 3.226506 2.129980 7.328412 14.507514 34 H 5.889072 4.236608 4.478615 4.134646 11.247757 35 H 7.478868 6.949309 6.586811 5.461128 10.934947 36 H 6.036508 4.890828 4.041387 2.560455 9.708410 37 H 10.047039 8.027626 8.066674 3.349925 7.732134 38 H 11.843424 9.940638 9.778014 4.093642 5.635823 39 H 13.956285 12.175497 11.873809 5.844467 3.485907 40 H 12.524032 11.290473 10.572950 4.860205 3.488904 41 H 10.093028 8.809673 8.125803 2.463766 5.654390 42 H 3.931489 3.305207 2.068721 4.940669 12.118877 43 H 4.149092 2.781711 2.084866 5.093281 12.399497 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066077 3.617347 1.516418 0.000000 15 C 4.671287 4.121610 2.677687 1.553807 0.000000 16 C 5.078914 5.054109 3.893848 2.587367 1.485177 17 C 5.808354 5.750543 4.987136 3.821165 2.457697 18 C 6.371730 5.878870 5.296743 4.361469 2.818461 19 C 5.794086 4.924882 4.472263 3.852108 2.412327 20 C 4.845211 3.857233 3.147829 2.661542 1.475362 21 C 5.491019 4.794365 2.596849 1.472674 1.574181 22 C 6.620949 6.175796 3.877814 2.617459 2.674384 23 C 8.505670 8.401151 6.079049 4.784817 4.870532 24 C 8.805693 8.377616 6.027105 4.829427 4.734181 25 C 10.207648 9.648535 7.301626 6.183459 5.979942 26 C 11.287377 10.867190 8.477656 7.327537 7.201741 27 C 12.582124 12.060240 9.680659 8.578646 8.381649 28 C 12.898043 12.167762 9.858984 8.844916 8.526650 29 C 11.974362 11.100961 8.875767 7.931914 7.532308 30 C 10.607893 9.796097 7.549415 6.561435 6.196435 31 C 14.299088 13.507587 11.220250 10.243109 9.890440 32 H 1.080202 3.134259 4.461994 4.885000 5.445670 33 H 3.149835 1.080281 2.876448 4.058187 4.417592 34 H 5.159946 5.480440 4.171696 2.768436 2.226750 35 H 7.443077 6.928825 6.316725 5.341897 3.790606 36 H 5.964054 4.894536 2.761019 2.186141 2.209845 37 H 9.275507 9.323651 7.023603 5.725047 5.841750 38 H 11.207803 10.977154 8.574238 7.378777 7.371860 39 H 13.433108 12.999471 10.595720 9.473739 9.323070 40 H 12.410244 11.385734 9.264110 8.416710 7.935229 41 H 9.934276 8.985825 6.838236 5.935289 5.485146 42 H 4.143919 2.666088 1.087416 2.175393 2.895818 43 H 3.893048 3.176951 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745521 2.359607 1.341824 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636849 3.726712 4.044287 3.615653 2.649893 22 C 3.096316 4.133897 4.643015 4.572935 3.880845 23 C 4.720909 5.567092 6.299804 6.603906 6.139707 24 C 4.842328 5.577548 6.000002 6.180772 5.786185 25 C 6.106185 6.669274 6.902901 7.108084 6.858673 26 C 7.185430 7.738209 8.085927 8.398518 8.166559 27 C 8.395181 8.845891 9.060589 9.374181 9.232099 28 C 8.671345 9.023238 9.011979 9.237266 9.179290 29 C 7.811048 8.135655 7.976670 8.089807 8.045887 30 C 6.495209 6.917431 6.854004 6.941775 6.802579 31 C 10.039988 10.321356 10.227113 10.456826 10.465243 32 H 5.615897 6.274309 6.965798 6.537996 5.694143 33 H 5.520066 6.125495 6.004341 4.883143 3.866471 34 H 1.082884 2.109482 3.402504 3.827954 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380941 4.358141 3.684002 2.728036 37 H 5.538271 6.326249 7.149091 7.560661 7.142145 38 H 7.237606 7.865361 8.396953 8.771694 8.476560 39 H 9.261908 9.714731 10.001645 10.371900 10.229796 40 H 8.306368 8.542919 8.202867 8.235156 8.266142 41 H 5.936985 6.333083 6.118793 6.072929 5.935538 42 H 4.305257 5.242188 5.253397 4.230486 2.932724 43 H 4.676236 5.872495 6.281184 5.509593 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096938 4.721640 3.025052 2.507420 1.400788 27 C 7.281524 5.973490 4.408037 3.778605 2.421870 28 C 7.448667 6.305939 5.209629 4.268497 2.793600 29 C 6.486125 5.516510 4.953224 3.763932 2.421399 30 C 5.124796 4.130414 3.771740 2.484810 1.400264 31 C 8.829764 7.726979 6.623923 5.706902 4.232016 32 H 6.321304 7.339927 9.052542 9.476331 10.909268 33 H 4.999057 6.449846 8.782955 8.594982 9.769445 34 H 2.969139 3.077019 4.280071 4.703078 6.054297 35 H 4.841397 5.243132 6.652506 6.263855 6.981067 36 H 1.085548 2.129266 4.483625 3.906539 4.937327 37 H 4.931063 3.482312 1.080016 2.211309 2.944224 38 H 6.291851 4.839874 2.725616 2.734130 2.161298 39 H 8.227169 6.869159 5.071900 4.655412 3.406643 40 H 6.949100 6.155188 5.896394 4.634514 3.406246 41 H 4.466438 3.729718 4.035392 2.673208 2.145416 42 H 2.752653 4.145293 6.481075 6.199356 7.341289 43 H 3.076892 4.101363 6.080544 6.111891 7.380167 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926645 13.249837 13.639909 12.770321 11.392987 33 H 11.046700 12.169651 12.156914 11.016208 9.767012 34 H 6.987746 8.268409 8.716416 7.998910 6.666711 35 H 8.113829 8.972480 8.842485 7.824556 6.827691 36 H 6.255972 7.319331 7.302884 6.216863 4.927142 37 H 2.915003 4.248629 5.283829 5.309258 4.310814 38 H 1.084743 2.134020 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599500 9.712793 9.737408 8.652853 7.386909 43 H 8.469140 9.681032 9.932954 9.029732 7.719427 31 32 33 34 35 31 C 0.000000 32 H 15.055165 0.000000 33 H 13.448020 4.165316 0.000000 34 H 10.114865 5.563430 6.090513 0.000000 35 H 9.972481 8.010233 6.995542 4.185516 0.000000 36 H 8.621948 6.890953 4.865849 3.979690 5.081202 37 H 6.626601 9.742622 9.760784 4.969239 7.443516 38 H 4.587934 11.772314 11.255412 6.879455 8.490092 39 H 2.672046 14.060921 13.147996 9.054572 9.897485 40 H 2.673183 13.251733 11.202798 8.614184 7.985214 41 H 4.603185 10.767602 8.885516 6.259276 6.130337 42 H 11.044848 5.193442 2.568809 4.792211 6.214302 43 H 11.292357 4.797411 3.536029 4.764027 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605455 2.255825 0.000000 39 H 8.318925 4.703378 2.462612 0.000000 40 H 6.540193 6.331044 4.957273 4.297940 0.000000 41 H 4.123369 4.781260 4.293427 4.957438 2.486198 42 H 2.492686 7.489864 8.827392 10.679844 8.921196 43 H 3.226474 6.963453 8.497891 10.548378 9.471145 41 42 43 41 H 0.000000 42 H 6.571023 0.000000 43 H 7.095801 1.782416 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): 0.3255872 0.0636694 0.0617263 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 2864.6319841204 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000022 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3022. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2079 677. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3022. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3329 327. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001615 -0.000000478 -0.000000043 2 9 -0.000000515 -0.000002186 0.000000431 3 9 -0.000001713 0.000001337 -0.000000159 4 8 0.000001121 0.000000713 -0.000000177 5 1 0.000001227 0.000000919 -0.000000229 6 7 -0.000000666 0.000002434 -0.000000377 7 7 0.000000734 0.000001727 -0.000000323 8 7 -0.000000137 0.000002133 -0.000000287 9 7 0.000000234 -0.000000172 0.000000182 10 7 -0.000000248 -0.000002100 0.000000401 11 6 0.000000335 0.000002034 -0.000000440 12 6 -0.000000778 0.000002529 -0.000000429 13 6 0.000000033 0.000002057 -0.000000359 14 6 0.000000270 0.000000931 -0.000000220 15 6 -0.000000522 0.000000252 0.000000153 16 6 -0.000000307 -0.000000713 0.000000100 17 6 -0.000000962 -0.000001309 0.000000206 18 6 -0.000001860 -0.000001085 0.000000307 19 6 -0.000002271 -0.000000512 0.000000229 20 6 -0.000001589 0.000000657 -0.000000053 21 6 -0.000000084 0.000000688 -0.000000181 22 6 0.000000432 0.000000013 -0.000000037 23 6 0.000001639 -0.000000865 0.000000091 24 6 0.000000899 -0.000000687 0.000000032 25 6 0.000000633 -0.000001022 0.000000105 26 6 0.000001371 -0.000001477 0.000000155 27 6 0.000001093 -0.000001916 0.000000204 28 6 0.000000181 -0.000001569 0.000000224 29 6 -0.000000484 -0.000001036 0.000000085 30 6 -0.000000331 -0.000000839 0.000000129 31 6 -0.000000114 -0.000001820 0.000000402 32 1 0.000000694 0.000001754 -0.000000297 33 1 -0.000001416 0.000002883 -0.000000385 34 1 0.000000520 -0.000000924 0.000000138 35 1 -0.000002279 -0.000001820 0.000000390 36 1 -0.000000561 0.000001094 -0.000000118 37 1 0.000002284 -0.000001341 0.000000069 38 1 0.000002070 -0.000001604 0.000000182 39 1 0.000001655 -0.000002129 0.000000304 40 1 -0.000001267 -0.000000937 0.000000230 41 1 -0.000000856 -0.000000448 0.000000126 42 1 -0.000000667 0.000002333 -0.000000336 43 1 0.000000589 0.000002499 -0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002883 RMS 0.000001105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000057 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= -2.55D-11 DEPred=-2.40D-12 R= 1.06D+01 Trust test= 1.06D+01 RLast= 5.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-7.46288955D-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= 2.24700270D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 -0.00000 0.00000 -0.00000 -0.00000 2.60287 R15 2.18766 0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 -0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 -0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 -0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 -0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 -0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 -0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 -0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 -0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 -0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 -0.00000 -0.00000 2.09573 A7 2.27677 0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 -0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 -0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 -0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90258 -0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 -0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10532 -0.00000 0.00000 0.00000 0.00000 2.10533 A26 2.03695 0.00000 0.00000 -0.00000 -0.00000 2.03695 A27 2.14564 -0.00000 0.00000 -0.00000 -0.00000 2.14564 A28 1.94359 -0.00000 0.00000 0.00000 0.00000 1.94359 A29 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A30 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A31 2.10126 -0.00000 0.00000 -0.00000 -0.00000 2.10126 A32 2.08428 0.00000 0.00000 0.00000 0.00000 2.08428 A33 2.09755 0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11204 -0.00000 0.00000 -0.00000 -0.00000 2.11203 A35 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A36 2.07906 0.00000 0.00000 0.00000 0.00000 2.07906 A37 2.00525 -0.00000 0.00000 0.00000 0.00000 2.00525 A38 2.06947 0.00000 0.00000 -0.00000 -0.00000 2.06947 A39 2.18534 0.00000 0.00000 -0.00000 -0.00000 2.18534 A40 2.17335 0.00000 0.00000 -0.00000 -0.00000 2.17334 A41 2.06390 0.00000 0.00000 -0.00000 -0.00000 2.06390 A42 2.13774 0.00000 0.00000 -0.00000 -0.00000 2.13774 A43 2.07011 -0.00000 0.00000 0.00000 0.00000 2.07011 A44 2.18258 0.00000 0.00000 0.00000 0.00000 2.18258 A45 2.03519 -0.00000 0.00000 -0.00000 -0.00000 2.03519 A46 2.13598 0.00000 0.00000 0.00000 0.00000 2.13598 A47 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A48 1.94494 -0.00000 0.00000 -0.00000 -0.00000 1.94494 A49 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A50 2.19265 0.00000 0.00000 0.00000 0.00000 2.19265 A51 2.09703 -0.00000 0.00000 -0.00000 -0.00000 2.09703 A52 1.93297 0.00000 0.00000 -0.00000 -0.00000 1.93297 A53 2.10199 -0.00000 0.00000 0.00000 0.00000 2.10199 A54 2.24822 0.00000 0.00000 -0.00000 -0.00000 2.24822 A55 1.99592 0.00000 0.00000 0.00000 0.00000 1.99592 A56 2.07780 -0.00000 0.00000 0.00000 0.00000 2.07780 A57 2.20944 0.00000 0.00000 -0.00000 -0.00000 2.20944 A58 2.11776 0.00000 0.00000 -0.00000 -0.00000 2.11776 A59 2.08670 -0.00000 0.00000 -0.00000 -0.00000 2.08670 A60 2.07872 0.00000 0.00000 0.00000 0.00000 2.07872 A61 2.10697 0.00000 0.00000 -0.00000 -0.00000 2.10697 A62 2.09928 -0.00000 0.00000 -0.00000 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0.00000 -0.00001 -0.00001 3.12468 D5 -0.87622 0.00000 0.00000 0.00002 0.00002 -0.87620 D6 1.67597 -0.00000 0.00000 0.00002 0.00002 1.67599 D7 2.89628 0.00000 0.00000 0.00002 0.00002 2.89630 D8 -0.00765 0.00000 0.00000 0.00000 0.00000 -0.00765 D9 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D10 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D11 -3.12491 -0.00000 0.00000 -0.00000 -0.00000 -3.12491 D12 -0.00034 -0.00000 0.00000 0.00000 0.00000 -0.00034 D13 3.13386 0.00000 0.00000 -0.00000 -0.00000 3.13386 D14 0.00506 -0.00000 0.00000 -0.00000 -0.00000 0.00506 D15 -3.13656 -0.00000 0.00000 -0.00000 -0.00000 -3.13656 D16 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D17 3.12794 0.00000 0.00000 0.00000 0.00000 3.12794 D18 -3.13764 0.00000 0.00000 0.00000 0.00000 -3.13763 D19 -0.00525 -0.00000 0.00000 0.00000 0.00000 -0.00524 D20 -0.85846 -0.00000 0.00000 -0.00003 -0.00003 -0.85849 D21 -3.00826 -0.00000 0.00000 -0.00003 -0.00003 -3.00829 D22 1.19652 -0.00000 0.00000 -0.00003 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-0.00000 -0.00000 -2.56303 D41 2.45539 -0.00000 0.00000 -0.00000 -0.00000 2.45539 D42 -0.06254 -0.00000 0.00000 -0.00000 -0.00000 -0.06254 D43 0.07343 0.00000 0.00000 0.00001 0.00001 0.07343 D44 2.66170 -0.00000 0.00000 0.00000 0.00000 2.66170 D45 -2.38733 0.00000 0.00000 0.00000 0.00000 -2.38732 D46 0.20094 -0.00000 0.00000 0.00000 0.00000 0.20095 D47 -2.88943 0.00000 0.00000 0.00000 0.00000 -2.88943 D48 0.26671 0.00000 0.00000 0.00000 0.00000 0.26671 D49 -0.30208 0.00000 0.00000 0.00000 0.00000 -0.30207 D50 2.85406 -0.00000 0.00000 0.00000 0.00000 2.85406 D51 2.27139 -0.00000 0.00000 0.00000 0.00000 2.27139 D52 -0.85566 -0.00000 0.00000 0.00000 0.00000 -0.85566 D53 0.10088 0.00000 0.00000 -0.00001 -0.00001 0.10087 D54 3.08463 -0.00000 0.00000 -0.00000 -0.00000 3.08462 D55 -2.44612 0.00000 0.00000 -0.00001 -0.00001 -2.44613 D56 0.53763 0.00000 0.00000 -0.00000 -0.00000 0.53763 D57 1.27399 -0.00000 0.00000 -0.00001 -0.00001 1.27398 D58 -2.02545 -0.00000 0.00000 -0.00001 -0.00001 -2.02546 D59 -0.19238 0.00000 0.00000 -0.00000 -0.00000 -0.19238 D60 -2.54930 0.00000 0.00000 -0.00000 -0.00000 -2.54931 D61 2.32753 0.00000 0.00000 -0.00000 -0.00000 2.32753 D62 -0.02939 0.00000 0.00000 -0.00000 -0.00000 -0.02939 D63 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D64 -0.20508 -0.00000 0.00000 -0.00000 -0.00000 -0.20508 D65 -0.01840 0.00000 0.00000 0.00000 0.00000 -0.01840 D66 2.92186 -0.00000 0.00000 -0.00000 -0.00000 2.92186 D67 -2.82269 0.00000 0.00000 -0.00000 -0.00000 -2.82269 D68 0.53623 -0.00000 0.00000 -0.00000 -0.00000 0.53623 D69 0.51590 0.00000 0.00000 0.00000 0.00000 0.51590 D70 -2.40836 0.00000 0.00000 -0.00000 -0.00000 -2.40837 D71 -0.28212 0.00000 0.00000 -0.00000 -0.00000 -0.28212 D72 2.62557 0.00000 0.00000 0.00000 0.00000 2.62558 D73 2.72193 -0.00000 0.00000 0.00000 0.00000 2.72194 D74 -0.25477 -0.00000 0.00000 0.00000 0.00000 -0.25477 D75 -0.14304 0.00000 0.00000 -0.00002 -0.00002 -0.14307 D76 2.98585 -0.00000 0.00000 -0.00002 -0.00002 2.98582 D77 1.17346 0.00000 0.00000 -0.00002 -0.00002 1.17344 D78 -1.98084 -0.00000 0.00000 -0.00002 -0.00002 -1.98086 D79 -2.75551 0.00000 0.00000 -0.00002 -0.00002 -2.75553 D80 0.37338 -0.00000 0.00000 -0.00002 -0.00002 0.37336 D81 0.01167 -0.00000 0.00000 0.00000 0.00000 0.01168 D82 -3.13820 0.00000 0.00000 0.00000 0.00000 -3.13820 D83 -3.12472 0.00000 0.00000 0.00001 0.00001 -3.12471 D84 0.00859 0.00000 0.00000 0.00001 0.00001 0.00860 D85 -3.00739 0.00000 0.00000 0.00008 0.00008 -3.00731 D86 0.13490 0.00000 0.00000 0.00008 0.00008 0.13498 D87 0.14283 0.00000 0.00000 0.00008 0.00008 0.14292 D88 -2.99806 0.00000 0.00000 0.00008 0.00008 -2.99798 D89 -3.13341 -0.00000 0.00000 0.00000 0.00000 -3.13341 D90 0.01836 -0.00000 0.00000 0.00001 0.00001 0.01837 D91 0.00748 -0.00000 0.00000 0.00000 0.00000 0.00748 D92 -3.12393 0.00000 0.00000 0.00001 0.00001 -3.12392 D93 3.13492 0.00000 0.00000 -0.00000 -0.00000 3.13492 D94 -0.00544 0.00000 0.00000 -0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 0.00000 -0.00000 -0.00000 -0.00599 D96 3.13684 0.00000 0.00000 -0.00000 -0.00000 3.13683 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12770 -0.00000 0.00000 -0.00001 -0.00001 3.12769 D100 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14006 D103 3.13534 -0.00000 0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-4.569471D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582832 5.331229 7.264125 2 9 0 -1.125990 7.964953 3.820164 3 9 0 3.877117 9.621375 3.832078 4 8 0 3.100042 5.639940 4.899422 5 1 0 3.275076 5.388969 3.970586 6 7 0 5.296560 7.400538 0.961306 7 7 0 4.416055 5.999710 2.488775 8 7 0 4.967723 7.072042 3.097046 9 7 0 2.037234 7.549122 8.475043 10 7 0 -0.334642 9.377282 15.478952 11 6 0 4.635421 6.244761 1.209179 12 6 0 5.483594 7.895704 2.170869 13 6 0 4.926126 7.189508 4.545764 14 6 0 3.519070 6.945289 5.055741 15 6 0 2.407023 8.020755 4.910685 16 6 0 1.047490 7.532808 4.565245 17 6 0 0.103322 8.392337 4.139218 18 6 0 0.339771 9.824210 4.264358 19 6 0 1.628879 10.191362 4.201964 20 6 0 2.656135 9.361256 4.347043 21 6 0 3.043480 7.598266 6.287083 22 6 0 2.260621 6.935982 7.350803 23 6 0 0.956743 5.544730 8.846177 24 6 0 1.298752 6.773341 9.341062 25 6 0 0.947360 7.316160 10.666793 26 6 0 0.338668 6.517187 11.643187 27 6 0 0.005245 7.042961 12.881118 28 6 0 0.283844 8.385902 13.160705 29 6 0 0.896965 9.192530 12.196455 30 6 0 1.225010 8.656940 10.959980 31 6 0 -0.058760 8.935544 14.445057 32 1 0 4.306342 5.565800 0.436162 33 1 0 5.967336 8.828063 2.423269 34 1 0 0.817127 6.480098 4.671888 35 1 0 -0.478080 10.459496 4.598544 36 1 0 3.666262 8.391698 6.688359 37 1 0 0.375551 4.764142 9.314506 38 1 0 0.129901 5.471844 11.442335 39 1 0 -0.464865 6.421800 13.635119 40 1 0 1.111021 10.231541 12.420726 41 1 0 1.699931 9.271306 10.204352 42 1 0 5.297150 8.175387 4.815684 43 1 0 5.570560 6.422133 4.984072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112249 0.000000 3 F 5.953826 5.270194 0.000000 4 O 2.826491 4.942654 4.194627 0.000000 5 H 3.703299 5.101735 4.277253 0.977936 0.000000 6 N 7.602588 7.052714 3.897212 4.840780 4.145911 7 N 5.592673 6.029016 3.900175 2.769936 1.967385 8 N 5.643799 6.201090 2.868587 2.964407 2.541822 9 N 2.567461 5.643297 5.407081 4.190418 5.146712 10 N 9.355780 11.770651 12.387420 11.734191 12.703510 11 C 6.842165 6.555163 4.342366 4.042412 3.195042 12 C 6.908961 6.812604 2.884151 4.267880 3.794767 13 C 4.692580 6.144584 2.742944 2.420913 2.509728 14 C 3.351294 4.913547 2.964285 1.379839 1.912910 15 C 3.667632 3.697908 2.426222 2.479654 2.926362 16 C 3.523846 2.337929 3.592552 2.812044 3.148301 17 C 4.617833 1.340022 3.980753 4.139315 4.371348 18 C 5.543526 2.408858 3.569429 5.052773 5.326695 19 C 5.744549 3.562579 2.348675 4.833861 5.081976 20 C 5.089447 4.065923 1.350425 3.788189 4.037806 21 C 2.868373 4.858459 3.288612 2.400801 3.209484 22 C 1.744174 4.999332 4.712305 2.897175 3.853341 23 C 1.714776 5.954499 7.091460 4.492178 5.400954 24 C 2.544416 6.146513 6.716261 4.925181 5.887644 25 C 3.990229 7.183038 7.785295 6.380151 7.346531 26 C 4.704319 8.089557 9.119760 7.339830 8.292416 27 C 6.080248 9.177726 10.174711 8.674889 9.634576 28 C 6.766686 9.455714 10.072799 9.149867 10.118663 29 C 6.301423 8.704111 8.889771 8.409586 9.369493 30 C 4.984750 7.548710 7.666212 7.024842 7.983360 31 C 8.200713 10.722377 11.340053 10.581029 11.550203 32 H 7.354836 6.835030 5.306992 4.623997 3.686046 33 H 7.408483 7.280903 2.642556 4.951449 4.633554 34 H 2.936988 2.589581 4.465023 2.443223 2.779190 35 H 6.136106 2.692286 4.500850 6.010125 6.339617 36 H 3.746820 5.601280 3.116875 3.330627 4.068869 37 H 2.446053 6.533576 8.118540 5.261448 6.111885 38 H 4.425858 8.117287 9.443318 7.187469 8.107159 39 H 6.780263 9.957497 11.188821 9.467432 10.414274 40 H 7.129249 9.171221 9.043698 9.033771 9.976898 41 H 4.917606 7.102833 6.743038 6.579469 7.510889 42 H 5.280176 6.503235 2.252745 3.356008 3.545010 43 H 4.721302 6.969847 3.798683 2.592770 2.713638 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350639 0.000000 9 N 8.191552 6.625320 6.143144 0.000000 10 N 15.696495 14.238040 13.665313 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825900 15.431806 12 C 1.320307 2.198976 1.342515 7.193061 14.599727 13 C 3.609721 2.430430 1.454067 4.890220 12.328691 14 C 4.486771 2.878891 2.439497 3.775193 11.375808 15 C 4.932715 3.739850 3.278189 3.614392 11.002053 16 C 5.573191 4.243742 4.211429 4.033160 11.154432 17 C 6.168671 5.200798 5.147009 4.821868 11.390851 18 C 6.430714 5.864775 5.509536 5.078117 11.243740 19 C 5.634043 5.317265 4.700944 5.040574 11.475565 20 C 4.720114 4.224982 3.485174 4.550522 11.526682 21 C 5.786135 4.343556 3.762440 2.408758 9.953244 22 C 7.089316 5.400168 5.043943 1.299907 8.874803 23 C 9.189625 7.251924 7.174478 2.307117 7.768516 24 C 9.305705 7.567689 7.248331 1.377382 6.864559 25 C 10.635748 8.980248 8.574612 2.458834 5.389677 26 C 11.809469 10.034745 9.735118 3.739940 4.831830 27 C 13.046370 11.337743 10.970647 4.878389 3.509034 28 C 13.225868 11.690131 11.177753 5.072475 2.596079 29 C 12.198206 10.808198 10.191505 4.224916 3.510808 30 C 10.868742 9.434244 8.851301 2.839346 4.834512 31 C 14.589284 13.099456 12.550518 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585222 16.197273 33 H 2.150605 3.226506 2.129980 7.328394 14.507495 34 H 5.889053 4.236630 4.478612 4.134666 11.247794 35 H 7.478849 6.949343 6.586813 5.461165 10.935036 36 H 6.036506 4.890838 4.041388 2.560450 9.708405 37 H 10.047032 8.027634 8.066675 3.349926 7.732129 38 H 11.843403 9.940624 9.777986 4.093633 5.635825 39 H 13.956270 12.175489 11.873787 5.844463 3.485907 40 H 12.524041 11.290495 10.572965 4.860211 3.488903 41 H 10.093037 8.809698 8.125824 2.463777 5.654390 42 H 3.931490 3.305208 2.068721 4.940665 12.118866 43 H 4.149096 2.781695 2.084865 5.093268 12.399468 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479921 2.539608 0.000000 14 C 4.066081 3.617337 1.516419 0.000000 15 C 4.671301 4.121592 2.677689 1.553807 0.000000 16 C 5.078926 5.054082 3.893847 2.587367 1.485176 17 C 5.808368 5.750511 4.987135 3.821165 2.457697 18 C 6.371749 5.878839 5.296744 4.361469 2.818460 19 C 5.794110 4.924858 4.472266 3.852109 2.412328 20 C 4.845236 3.857215 3.147831 2.661543 1.475362 21 C 5.491025 4.794356 2.596850 1.472674 1.574181 22 C 6.620953 6.175787 3.877814 2.617459 2.674387 23 C 8.505671 8.401142 6.079050 4.784819 4.870535 24 C 8.805696 8.377606 6.027099 4.829426 4.734189 25 C 10.207652 9.648525 7.301618 6.183458 5.979954 26 C 11.287374 10.867170 8.477629 7.327528 7.201763 27 C 12.582123 12.060221 9.680634 8.578638 8.381672 28 C 12.898049 12.167752 9.858973 8.844914 8.526667 29 C 11.974374 11.100960 8.875771 7.931919 7.532316 30 C 10.607905 9.796097 7.549423 6.561441 6.196440 31 C 14.299095 13.507578 11.220238 10.243107 9.890459 32 H 1.080202 3.134259 4.461994 4.885007 5.445693 33 H 3.149835 1.080281 2.876450 4.058171 4.417558 34 H 5.159952 5.480415 4.171695 2.768437 2.226750 35 H 7.443096 6.928795 6.316727 5.341899 3.790607 36 H 5.964061 4.894530 2.761020 2.186140 2.209844 37 H 9.275508 9.323644 7.023606 5.725050 5.841750 38 H 11.207792 10.977123 8.574196 7.378760 7.371885 39 H 13.433103 12.999446 10.595685 9.473728 9.323098 40 H 12.410262 11.385742 9.264125 8.416719 7.935233 41 H 9.934294 8.985835 6.838262 5.935302 5.485140 42 H 4.143921 2.666089 1.087416 2.175393 2.895820 43 H 3.893041 3.176963 1.093744 2.118358 3.545271 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456649 0.000000 19 C 2.745523 2.359608 1.341825 0.000000 20 C 2.445112 2.738403 2.363621 1.328675 0.000000 21 C 2.636851 3.726715 4.044291 3.615655 2.649892 22 C 3.096323 4.133907 4.643024 4.572940 3.880846 23 C 4.720917 5.567105 6.299815 6.603913 6.139707 24 C 4.842349 5.577578 6.000030 6.180791 5.786192 25 C 6.106214 6.669317 6.902945 7.108113 6.858686 26 C 7.185483 7.738289 8.086007 8.398571 8.166584 27 C 8.395235 8.845974 9.060674 9.374238 9.232126 28 C 8.671381 9.023295 9.012039 9.237307 9.179309 29 C 7.811063 8.135678 7.976694 8.089824 8.045894 30 C 6.495215 6.917442 6.854015 6.941783 6.802582 31 C 10.040027 10.321417 10.227178 10.456871 10.465265 32 H 5.615921 6.274338 6.965833 6.538035 5.694178 33 H 5.520021 6.125439 6.004283 4.883088 3.866427 34 H 1.082884 2.109482 3.402504 3.827956 3.433445 35 H 3.300602 2.195940 1.088186 2.160659 3.330568 36 H 3.478976 4.380944 4.358144 3.684004 2.728033 37 H 5.538275 6.326256 7.149095 7.560664 7.142143 38 H 7.237673 7.865463 8.397053 8.771759 8.476589 39 H 9.261974 9.714834 10.001750 10.371971 10.229829 40 H 8.306369 8.542921 8.202870 8.235159 8.266143 41 H 5.936967 6.333056 6.118763 6.072908 5.935527 42 H 4.305257 5.242187 5.253398 4.230487 2.932725 43 H 4.676235 5.872494 6.281184 5.509595 4.187855 21 22 23 24 25 21 C 0.000000 22 C 1.477494 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612667 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096932 4.721636 3.025054 2.507420 1.400788 27 C 7.281520 5.973487 4.408038 3.778605 2.421870 28 C 7.448667 6.305939 5.209626 4.268496 2.793599 29 C 6.486130 5.516512 4.953219 3.763931 2.421398 30 C 5.124802 4.130417 3.771735 2.484810 1.400264 31 C 8.829765 7.726979 6.623921 5.706901 4.232016 32 H 6.321314 7.339935 9.052547 9.476339 10.909278 33 H 4.999039 6.449830 8.782941 8.594965 9.769427 34 H 2.969141 3.077026 4.280081 4.703099 6.054325 35 H 4.841403 5.243144 6.652520 6.263891 6.981123 36 H 1.085548 2.129265 4.483625 3.906535 4.937322 37 H 4.931064 3.482313 1.080016 2.211308 2.944221 38 H 6.291839 4.839866 2.725623 2.734128 2.161297 39 H 8.227162 6.869154 5.071902 4.655411 3.406643 40 H 6.949109 6.155193 5.896389 4.634514 3.406246 41 H 4.466450 3.729725 4.035385 2.673208 2.145417 42 H 2.752655 4.145294 6.481077 6.199352 7.341282 43 H 3.076891 4.101361 6.080542 6.111878 7.380148 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926650 13.249844 13.639921 12.770338 11.393003 33 H 11.046671 12.169623 12.156896 11.016200 9.767005 34 H 6.987797 8.268460 8.716449 7.998923 6.666717 35 H 8.113930 8.972588 8.842562 7.824589 6.827707 36 H 6.255956 7.319317 7.302879 6.216869 4.927151 37 H 2.915009 4.248630 5.283824 5.309248 4.310805 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083499 42 H 8.599474 9.712769 9.737398 8.652861 7.386921 43 H 8.469093 9.680986 9.932929 9.029732 7.719433 31 32 33 34 35 31 C 0.000000 32 H 15.055180 0.000000 33 H 13.448002 4.165316 0.000000 34 H 10.114901 5.563447 6.090475 0.000000 35 H 9.972565 8.010267 6.995483 4.185516 0.000000 36 H 8.621944 6.890963 4.865835 3.979691 5.081209 37 H 6.626595 9.742627 9.760772 4.969245 7.443523 38 H 4.587935 11.772313 11.255373 6.879521 8.490217 39 H 2.672046 14.060926 13.147962 9.054635 9.897618 40 H 2.673183 13.251754 11.202799 8.614185 7.985219 41 H 4.603185 10.767622 8.885519 6.259260 6.130302 42 H 11.044837 5.193444 2.568810 4.792211 6.214305 43 H 11.292330 4.797400 3.536050 4.764026 7.282512 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605429 2.255846 0.000000 39 H 8.318905 4.703384 2.462613 0.000000 40 H 6.540207 6.331032 4.957273 4.297940 0.000000 41 H 4.123393 4.781248 4.293427 4.957438 2.486198 42 H 2.492689 7.489868 8.827350 10.679809 8.921217 43 H 3.226474 6.963455 8.497822 10.548316 9.471162 41 42 43 41 H 0.000000 42 H 6.571055 0.000000 43 H 7.095835 1.782416 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): 0.3255858 0.0636693 0.0617262 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 2864.6308361130 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000093 0.000064 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2852 1710. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3130 2943. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 5 cycles NFock= 5 Conv=0.15D-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 0.000001659 -0.000000494 -0.000000100 2 9 -0.000000649 -0.000002210 0.000000413 3 9 -0.000001916 0.000001337 -0.000000144 4 8 0.000001308 0.000000623 -0.000000462 5 1 0.000001134 0.000000892 0.000000010 6 7 -0.000000415 0.000002387 -0.000000469 7 7 0.000000539 0.000001846 -0.000000206 8 7 -0.000000147 0.000001982 -0.000000370 9 7 0.000000148 -0.000000035 0.000000096 10 7 -0.000000351 -0.000002066 0.000000463 11 6 0.000000282 0.000002156 -0.000000381 12 6 -0.000000805 0.000002537 -0.000000394 13 6 0.000000104 0.000002084 -0.000000248 14 6 0.000000031 0.000000931 -0.000000171 15 6 -0.000000510 0.000000423 0.000000123 16 6 -0.000000194 -0.000000696 0.000000133 17 6 -0.000000818 -0.000001600 0.000000270 18 6 -0.000001993 -0.000000797 0.000000244 19 6 -0.000002050 -0.000000648 0.000000276 20 6 -0.000001494 0.000000590 -0.000000129 21 6 -0.000000077 0.000000787 -0.000000256 22 6 0.000000530 -0.000000105 0.000000013 23 6 0.000001772 -0.000000943 0.000000119 24 6 0.000000855 -0.000000668 0.000000057 25 6 0.000000649 -0.000000968 0.000000067 26 6 0.000001351 -0.000001521 0.000000162 27 6 0.000001041 -0.000001759 0.000000279 28 6 0.000000110 -0.000001536 0.000000354 29 6 -0.000000515 -0.000001082 0.000000258 30 6 -0.000000292 -0.000000853 0.000000141 31 6 0.000000088 -0.000001944 0.000000093 32 1 0.000000637 0.000001769 -0.000000276 33 1 -0.000001403 0.000002839 -0.000000382 34 1 0.000000526 -0.000000821 0.000000110 35 1 -0.000002311 -0.000001818 0.000000445 36 1 -0.000000605 0.000001017 -0.000000102 37 1 0.000002291 -0.000001343 0.000000057 38 1 0.000002028 -0.000001581 0.000000145 39 1 0.000001627 -0.000002095 0.000000243 40 1 -0.000001249 -0.000000990 0.000000217 41 1 -0.000000809 -0.000000470 0.000000127 42 1 -0.000000700 0.000002305 -0.000000350 43 1 0.000000593 0.000002540 -0.000000478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002839 RMS 0.000001105 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 0.000000057 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= -1.09D-11 DEPred=-4.57D-11 R= 2.39D-01 Trust test= 2.39D-01 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52126 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-4.55596938D-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= 2.24700256D-03 Quartic linear search produced a step of -0.46929. Iteration 1 RMS(Cart)= 0.00002414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 -0.00000 0.00000 -0.00000 3.24046 R3 2.53227 0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 -0.00000 -0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 -0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 -0.00000 0.00000 2.49668 R11 2.53699 0.00000 -0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 0.00000 -0.00000 -0.00000 -0.00000 2.45647 R14 2.60287 -0.00000 0.00000 -0.00000 0.00000 2.60287 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 -0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 -0.00000 -0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 -0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 -0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 0.00000 -0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 -0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 -0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 -0.00000 0.00000 -0.00000 2.97477 R26 2.54359 -0.00000 -0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 -0.00000 -0.00000 0.00000 0.00000 2.04635 R28 2.75267 0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 -0.00000 -0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 -0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 -0.00000 -0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 -0.00000 -0.00000 0.00000 -0.00000 2.05139 R34 2.58511 0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 -0.00000 -0.00000 0.00000 -0.00000 2.04093 R36 2.78739 -0.00000 0.00000 -0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 -0.00000 0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 0.00000 -0.00000 0.00000 0.00000 2.61854 R40 2.04987 -0.00000 -0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 0.00000 2.64513 R42 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 -0.00000 0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 -0.00000 0.00000 -0.00000 2.71821 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 -0.00000 -0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 -0.00000 -0.00000 0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 -0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 0.00000 -0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 -0.00000 -0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 -0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 -0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 0.00000 -0.00000 0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 0.00000 0.00000 -0.00000 0.00000 2.15810 A11 2.12460 -0.00000 -0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 -0.00000 0.00000 0.00000 2.21575 A14 2.14170 -0.00000 -0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 -0.00000 -0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 -0.00000 -0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 0.00000 -0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 -0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 -0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 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2.13774 A43 2.07011 -0.00000 -0.00000 -0.00000 -0.00000 2.07011 A44 2.18258 -0.00000 -0.00000 -0.00000 -0.00000 2.18258 A45 2.03519 0.00000 0.00000 0.00000 0.00000 2.03519 A46 2.13598 -0.00000 -0.00000 -0.00000 -0.00000 2.13598 A47 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A48 1.94494 0.00000 0.00000 0.00000 0.00000 1.94494 A49 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A50 2.19265 -0.00000 -0.00000 -0.00000 -0.00000 2.19265 A51 2.09703 0.00000 0.00000 0.00000 0.00000 2.09703 A52 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A53 2.10199 -0.00000 -0.00000 -0.00000 -0.00000 2.10199 A54 2.24822 -0.00000 0.00000 -0.00000 0.00000 2.24822 A55 1.99592 0.00000 -0.00000 -0.00000 -0.00000 1.99592 A56 2.07780 0.00000 -0.00000 -0.00000 -0.00000 2.07780 A57 2.20944 -0.00000 0.00000 0.00000 0.00000 2.20944 A58 2.11776 -0.00000 0.00000 -0.00000 0.00000 2.11776 A59 2.08670 0.00000 0.00000 0.00000 0.00000 2.08670 A60 2.07872 -0.00000 -0.00000 0.00000 -0.00000 2.07872 A61 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A62 2.09928 -0.00000 0.00000 -0.00000 0.00000 2.09928 A63 2.07689 0.00000 -0.00000 -0.00000 -0.00000 2.07689 A64 2.08816 -0.00000 0.00000 -0.00000 0.00000 2.08816 A65 2.10397 0.00000 -0.00000 0.00000 -0.00000 2.10397 A66 2.09104 -0.00000 -0.00000 -0.00000 -0.00000 2.09104 A67 2.09769 -0.00000 -0.00000 -0.00000 -0.00000 2.09768 A68 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A69 2.09393 -0.00000 0.00000 -0.00000 0.00000 2.09393 A70 2.08934 0.00000 0.00000 -0.00000 0.00000 2.08934 A71 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A72 2.10341 -0.00000 -0.00000 0.00000 -0.00000 2.10341 A73 2.10547 0.00000 0.00000 0.00000 0.00000 2.10547 A74 2.07582 -0.00000 -0.00000 -0.00000 -0.00000 2.07582 A75 2.10190 0.00000 -0.00000 -0.00000 -0.00000 2.10190 A76 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 A77 3.14171 -0.00000 -0.00000 -0.00000 -0.00000 3.14171 D1 0.01086 -0.00000 -0.00000 -0.00000 -0.00000 0.01086 D2 3.14041 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.04510 D40 -2.56303 0.00000 0.00000 -0.00000 0.00000 -2.56303 D41 2.45539 0.00000 0.00000 0.00000 0.00000 2.45539 D42 -0.06254 0.00000 0.00000 -0.00000 0.00000 -0.06254 D43 0.07343 0.00000 -0.00000 -0.00000 -0.00000 0.07343 D44 2.66170 -0.00000 -0.00000 -0.00000 -0.00000 2.66170 D45 -2.38732 0.00000 -0.00000 -0.00000 -0.00000 -2.38733 D46 0.20095 0.00000 -0.00000 -0.00000 -0.00000 0.20094 D47 -2.88943 -0.00000 -0.00000 -0.00000 -0.00000 -2.88943 D48 0.26671 -0.00000 -0.00000 -0.00000 -0.00000 0.26671 D49 -0.30207 -0.00000 -0.00000 -0.00000 -0.00000 -0.30208 D50 2.85406 -0.00000 -0.00000 -0.00000 -0.00000 2.85406 D51 2.27139 0.00000 -0.00000 -0.00000 -0.00000 2.27139 D52 -0.85566 0.00000 -0.00000 -0.00000 -0.00000 -0.85566 D53 0.10087 -0.00000 0.00000 0.00000 0.00001 0.10088 D54 3.08462 -0.00000 0.00000 0.00000 0.00000 3.08463 D55 -2.44613 0.00000 0.00000 0.00000 0.00000 -2.44612 D56 0.53763 0.00000 0.00000 0.00000 0.00000 0.53763 D57 1.27398 0.00000 0.00000 0.00000 0.00001 1.27398 D58 -2.02546 0.00000 0.00000 0.00000 0.00001 -2.02545 D59 -0.19238 0.00000 0.00000 0.00000 0.00000 -0.19238 D60 -2.54931 0.00000 0.00000 0.00000 0.00000 -2.54930 D61 2.32753 0.00000 0.00000 0.00000 0.00000 2.32753 D62 -0.02939 0.00000 0.00000 -0.00000 0.00000 -0.02939 D63 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D64 -0.20508 -0.00000 0.00000 0.00000 0.00000 -0.20508 D65 -0.01840 -0.00000 -0.00000 -0.00000 -0.00000 -0.01840 D66 2.92186 -0.00000 0.00000 -0.00000 -0.00000 2.92186 D67 -2.82269 -0.00000 0.00000 0.00000 0.00000 -2.82269 D68 0.53623 0.00000 0.00000 0.00000 0.00000 0.53623 D69 0.51590 -0.00000 -0.00000 0.00000 0.00000 0.51590 D70 -2.40837 0.00000 0.00000 0.00000 0.00000 -2.40836 D71 -0.28212 0.00000 0.00000 -0.00000 -0.00000 -0.28212 D72 2.62558 -0.00000 -0.00000 -0.00000 -0.00000 2.62557 D73 2.72194 -0.00000 -0.00000 -0.00000 -0.00000 2.72194 D74 -0.25477 -0.00000 -0.00000 -0.00000 -0.00000 -0.25477 D75 -0.14307 0.00000 0.00001 0.00001 0.00002 -0.14305 D76 2.98582 0.00000 0.00001 0.00001 0.00002 2.98584 D77 1.17344 0.00000 0.00001 0.00001 0.00001 1.17345 D78 -1.98086 0.00000 0.00001 0.00000 0.00001 -1.98084 D79 -2.75553 0.00000 0.00001 0.00001 0.00001 -2.75551 D80 0.37336 0.00000 0.00001 0.00001 0.00001 0.37338 D81 0.01168 -0.00000 -0.00000 -0.00000 -0.00000 0.01167 D82 -3.13820 -0.00000 -0.00000 -0.00000 -0.00000 -3.13820 D83 -3.12471 0.00000 -0.00000 0.00000 -0.00000 -3.12471 D84 0.00860 -0.00000 -0.00000 0.00000 -0.00000 0.00859 D85 -3.00731 -0.00000 -0.00004 0.00000 -0.00003 -3.00735 D86 0.13498 -0.00000 -0.00004 0.00000 -0.00003 0.13495 D87 0.14292 -0.00000 -0.00004 0.00000 -0.00004 0.14288 D88 -2.99798 0.00000 -0.00004 0.00000 -0.00003 -2.99801 D89 -3.13341 0.00000 -0.00000 -0.00000 -0.00000 -3.13341 D90 0.01837 0.00000 -0.00000 -0.00000 -0.00000 0.01837 D91 0.00748 0.00000 -0.00000 -0.00000 -0.00000 0.00748 D92 -3.12392 -0.00000 -0.00000 -0.00000 -0.00000 -3.12392 D93 3.13492 -0.00000 0.00000 0.00000 0.00000 3.13492 D94 -0.00544 -0.00000 0.00000 0.00000 0.00000 -0.00544 D95 -0.00599 -0.00000 0.00000 0.00000 0.00000 -0.00599 D96 3.13683 0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 -0.00000 0.00000 -0.00000 -3.14051 D99 3.12769 0.00000 0.00000 0.00000 0.00000 3.12769 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14006 -0.00000 -0.00000 0.00000 -0.00000 -3.14006 D103 3.13534 0.00000 0.00000 -0.00000 0.00000 3.13534 D104 -0.00336 -0.00000 0.00000 -0.00000 0.00000 -0.00336 D105 0.00283 0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.14002 -0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 D108 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 -0.00000 0.00000 -0.00000 0.00091 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=-1.434815D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582870 5.331212 7.264138 2 9 0 -1.125995 7.964943 3.820202 3 9 0 3.877108 9.621370 3.832067 4 8 0 3.100053 5.639935 4.899422 5 1 0 3.275072 5.388970 3.970583 6 7 0 5.296557 7.400547 0.961297 7 7 0 4.416027 5.999731 2.488762 8 7 0 4.967717 7.072048 3.097036 9 7 0 2.037242 7.549119 8.475043 10 7 0 -0.334678 9.377301 15.478931 11 6 0 4.635395 6.244783 1.209166 12 6 0 5.483603 7.895704 2.170861 13 6 0 4.926130 7.189509 4.545754 14 6 0 3.519078 6.945285 5.055739 15 6 0 2.407028 8.020749 4.910690 16 6 0 1.047493 7.532799 4.565262 17 6 0 0.103319 8.392328 4.139245 18 6 0 0.339767 9.824201 4.264385 19 6 0 1.628874 10.191354 4.201979 20 6 0 2.656133 9.361251 4.347047 21 6 0 3.043494 7.598261 6.287085 22 6 0 2.260639 6.935974 7.350808 23 6 0 0.956776 5.544716 8.846187 24 6 0 1.298766 6.773335 9.341064 25 6 0 0.947363 7.316159 10.666790 26 6 0 0.338642 6.517197 11.643174 27 6 0 0.005209 7.042976 12.881101 28 6 0 0.283828 8.385912 13.160693 29 6 0 0.896978 9.192529 12.196453 30 6 0 1.225032 8.656934 10.959983 31 6 0 -0.058786 8.935559 14.445040 32 1 0 4.306301 5.565831 0.436147 33 1 0 5.967364 8.828053 2.423265 34 1 0 0.817133 6.480089 4.671905 35 1 0 -0.478081 10.459485 4.598582 36 1 0 3.666276 8.391694 6.688359 37 1 0 0.375595 4.764123 9.314521 38 1 0 0.129855 5.471859 11.442318 39 1 0 -0.464925 6.421824 13.635094 40 1 0 1.111049 10.231536 12.420728 41 1 0 1.699976 9.271292 10.204362 42 1 0 5.297153 8.175388 4.815675 43 1 0 5.570569 6.422134 4.984057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112258 0.000000 3 F 5.953830 5.270193 0.000000 4 O 2.826488 4.942657 4.194627 0.000000 5 H 3.703295 5.101729 4.277248 0.977936 0.000000 6 N 7.602593 7.052733 3.897205 4.840787 4.145919 7 N 5.592666 6.028996 3.900151 2.769932 1.967384 8 N 5.643796 6.201093 2.868578 2.964408 2.541827 9 N 2.567461 5.643272 5.407084 4.190419 5.146710 10 N 9.355781 11.770595 12.387419 11.734193 12.703510 11 C 6.842164 6.555156 4.342344 4.042414 3.195045 12 C 6.908966 6.812628 2.884156 4.267886 3.794776 13 C 4.692575 6.144586 2.742944 2.420913 2.509732 14 C 3.351292 4.913548 2.964286 1.379840 1.912909 15 C 3.667636 3.697909 2.426222 2.479654 2.926357 16 C 3.523854 2.337929 3.592551 2.812046 3.148294 17 C 4.617841 1.340022 3.980752 4.139318 4.371341 18 C 5.543534 2.408858 3.569429 5.052775 5.326689 19 C 5.744555 3.562578 2.348675 4.833861 5.081969 20 C 5.089452 4.065923 1.350425 3.788189 4.037800 21 C 2.868373 4.858457 3.288617 2.400801 3.209482 22 C 1.744174 4.999325 4.712309 2.897175 3.853339 23 C 1.714776 5.954491 7.091463 4.492177 5.400951 24 C 2.544417 6.146488 6.716264 4.925182 5.887642 25 C 3.990229 7.183002 7.785297 6.380152 7.346529 26 C 4.704319 8.089501 9.119761 7.339834 8.292417 27 C 6.080249 9.177665 10.174711 8.674893 9.634577 28 C 6.766687 9.455664 10.072799 9.149869 10.118662 29 C 6.301424 8.704078 8.889772 8.409585 9.369490 30 C 4.984751 7.548686 7.666214 7.024841 7.983356 31 C 8.200714 10.722323 11.340053 10.581031 11.550202 32 H 7.354834 6.835012 5.306965 4.623998 3.686048 33 H 7.408491 7.280943 2.642583 4.951457 4.633564 34 H 2.936996 2.589582 4.465022 2.443225 2.779183 35 H 6.136113 2.692287 4.500850 6.010126 6.339611 36 H 3.746819 5.601277 3.116883 3.330628 4.068870 37 H 2.446053 6.533572 8.118543 5.261446 6.111880 38 H 4.425859 8.117222 9.443319 7.187476 8.107163 39 H 6.780264 9.957426 11.188820 9.467438 10.414276 40 H 7.129250 9.171197 9.043698 9.033769 9.976893 41 H 4.917607 7.102827 6.743041 6.579465 7.510883 42 H 5.280171 6.503237 2.252749 3.356008 3.545013 43 H 4.721295 6.969848 3.798684 2.592768 2.713644 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350639 0.000000 9 N 8.191555 6.625313 6.143145 0.000000 10 N 15.696498 14.238036 13.665317 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431801 12 C 1.320307 2.198976 1.342515 7.193068 14.599734 13 C 3.609721 2.430431 1.454067 4.890224 12.328701 14 C 4.486775 2.878883 2.439496 3.775194 11.375810 15 C 4.932721 3.739830 3.278186 3.614386 11.002040 16 C 5.573203 4.243722 4.211429 4.033145 11.154405 17 C 6.168687 5.200776 5.147009 4.821847 11.390807 18 C 6.430727 5.864751 5.509535 5.078096 11.243693 19 C 5.634050 5.317240 4.700940 5.040560 11.475533 20 C 4.720116 4.224958 3.485168 4.550516 11.526667 21 C 5.786139 4.343547 3.762439 2.408758 9.953243 22 C 7.089321 5.400161 5.043943 1.299907 8.874803 23 C 9.189630 7.251917 7.174477 2.307117 7.768517 24 C 9.305709 7.567683 7.248332 1.377382 6.864560 25 C 10.635752 8.980243 8.574615 2.458834 5.389678 26 C 11.809476 10.034745 9.735126 3.739942 4.831830 27 C 13.046377 11.337742 10.970654 4.878390 3.509033 28 C 13.225871 11.690126 11.177757 5.072475 2.596079 29 C 12.198206 10.808189 10.191504 4.224914 3.510808 30 C 10.868742 9.434234 8.851299 2.839343 4.834512 31 C 14.589287 13.099451 12.550522 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585214 16.197263 33 H 2.150605 3.226506 2.129980 7.328406 14.507509 34 H 5.889066 4.236614 4.478613 4.134652 11.247769 35 H 7.478862 6.949320 6.586811 5.461138 10.934975 36 H 6.036507 4.890831 4.041387 2.560454 9.708409 37 H 10.047037 8.027627 8.066673 3.349925 7.732131 38 H 11.843414 9.940628 9.777998 4.093637 5.635824 39 H 13.956278 12.175491 11.873797 5.844465 3.485907 40 H 12.524038 11.290483 10.572960 4.860209 3.488903 41 H 10.093034 8.809684 8.125816 2.463772 5.654390 42 H 3.931489 3.305207 2.068721 4.940668 12.118875 43 H 4.149093 2.781706 2.084866 5.093277 12.399489 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617344 1.516418 0.000000 15 C 4.671291 4.121604 2.677688 1.553807 0.000000 16 C 5.078918 5.054100 3.893847 2.587367 1.485177 17 C 5.808358 5.750533 4.987136 3.821165 2.457697 18 C 6.371736 5.878860 5.296743 4.361469 2.818460 19 C 5.794094 4.924874 4.472264 3.852108 2.412327 20 C 4.845219 3.857227 3.147829 2.661542 1.475362 21 C 5.491021 4.794362 2.596850 1.472674 1.574181 22 C 6.620949 6.175793 3.877814 2.617459 2.674386 23 C 8.505670 8.401148 6.079048 4.784817 4.870534 24 C 8.805693 8.377612 6.027102 4.829427 4.734184 25 C 10.207648 9.648532 7.301624 6.183459 5.979946 26 C 11.287374 10.867181 8.477642 7.327532 7.201752 27 C 12.582122 12.060231 9.680647 8.578642 8.381660 28 C 12.898045 12.167759 9.858981 8.844915 8.526656 29 C 11.974366 11.100963 8.875773 7.931917 7.532308 30 C 10.607897 9.796099 7.549423 6.561439 6.196434 31 C 14.299090 13.507585 11.220246 10.243108 9.890447 32 H 1.080202 3.134259 4.461994 4.885002 5.445677 33 H 3.149835 1.080281 2.876448 4.058182 4.417580 34 H 5.159947 5.480432 4.171696 2.768437 2.226750 35 H 7.443083 6.928815 6.316725 5.341897 3.790607 36 H 5.964057 4.894535 2.761020 2.186141 2.209844 37 H 9.275507 9.323648 7.023603 5.725048 5.841751 38 H 11.207797 10.977138 8.574215 7.378767 7.371874 39 H 13.433104 12.999459 10.595702 9.473733 9.323084 40 H 12.410251 11.385742 9.264123 8.416716 7.935226 41 H 9.934284 8.985834 6.838255 5.935297 5.485138 42 H 4.143919 2.666089 1.087416 2.175393 2.895819 43 H 3.893045 3.176955 1.093744 2.118358 3.545271 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456650 0.000000 19 C 2.745522 2.359608 1.341824 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636850 3.726712 4.044288 3.615653 2.649893 22 C 3.096319 4.133901 4.643017 4.572936 3.880846 23 C 4.720914 5.567099 6.299809 6.603910 6.139708 24 C 4.842336 5.577559 6.000011 6.180779 5.786188 25 C 6.106195 6.669288 6.902915 7.108093 6.858677 26 C 7.185455 7.738246 8.085963 8.398542 8.166571 27 C 8.395205 8.845927 9.060626 9.374206 9.232111 28 C 8.671356 9.023256 9.011997 9.237279 9.179296 29 C 7.811046 8.135651 7.976666 8.089805 8.045886 30 C 6.495203 6.917422 6.853994 6.941769 6.802576 31 C 10.040000 10.321375 10.227133 10.456840 10.465250 32 H 5.615904 6.274318 6.965810 6.538009 5.694155 33 H 5.520050 6.125477 6.004322 4.883125 3.866456 34 H 1.082884 2.109482 3.402504 3.827955 3.433445 35 H 3.300602 2.195940 1.088186 2.160659 3.330568 36 H 3.478975 4.380941 4.358141 3.684002 2.728035 37 H 5.538274 6.326254 7.149094 7.560663 7.142145 38 H 7.237641 7.865413 8.397004 8.771728 8.476575 39 H 9.261940 9.714779 10.001694 10.371934 10.229812 40 H 8.306357 8.542901 8.202848 8.235143 8.266136 41 H 5.936964 6.333051 6.118758 6.072904 5.935526 42 H 4.305257 5.242188 5.253397 4.230486 2.932724 43 H 4.676236 5.872495 6.281184 5.509594 4.187855 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096935 4.721637 3.025053 2.507420 1.400788 27 C 7.281522 5.973488 4.408038 3.778605 2.421870 28 C 7.448667 6.305939 5.209627 4.268497 2.793599 29 C 6.486128 5.516511 4.953221 3.763931 2.421399 30 C 5.124800 4.130416 3.771737 2.484810 1.400264 31 C 8.829764 7.726979 6.623922 5.706902 4.232016 32 H 6.321307 7.339929 9.052543 9.476333 10.909270 33 H 4.999051 6.449841 8.782950 8.594976 9.769439 34 H 2.969140 3.077022 4.280076 4.703085 6.054306 35 H 4.841398 5.243135 6.652512 6.263867 6.981085 36 H 1.085548 2.129266 4.483625 3.906538 4.937325 37 H 4.931064 3.482313 1.080016 2.211308 2.944222 38 H 6.291844 4.839869 2.725620 2.734129 2.161298 39 H 8.227165 6.869156 5.071901 4.655412 3.406643 40 H 6.949105 6.155191 5.896391 4.634514 3.406246 41 H 4.466445 3.729722 4.035388 2.673208 2.145416 42 H 2.752654 4.145294 6.481075 6.199355 7.341287 43 H 3.076892 4.101363 6.080542 6.111886 7.380161 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926645 13.249839 13.639912 12.770326 11.392992 33 H 11.046687 12.169639 12.156909 11.016209 9.767013 34 H 6.987769 8.268432 8.716426 7.998908 6.666705 35 H 8.113874 8.972526 8.842508 7.824552 6.827680 36 H 6.255964 7.319324 7.302883 6.216869 4.927149 37 H 2.915006 4.248630 5.283826 5.309252 4.310809 38 H 1.084743 2.134020 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599487 9.712781 9.737406 8.652861 7.386919 43 H 8.469117 9.681011 9.932947 9.029740 7.719438 31 32 33 34 35 31 C 0.000000 32 H 15.055170 0.000000 33 H 13.448015 4.165316 0.000000 34 H 10.114877 5.563435 6.090500 0.000000 35 H 9.972507 8.010244 6.995522 4.185516 0.000000 36 H 8.621948 6.890957 4.865844 3.979690 5.081203 37 H 6.626598 9.742623 9.760779 4.969243 7.443520 38 H 4.587935 11.772312 11.255393 6.879489 8.490155 39 H 2.672046 14.060922 13.147981 9.054602 9.897547 40 H 2.673183 13.251740 11.202804 8.614174 7.985190 41 H 4.603185 10.767608 8.885524 6.259257 6.130294 42 H 11.044845 5.193442 2.568809 4.792211 6.214303 43 H 11.292349 4.797407 3.536036 4.764027 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605440 2.255837 0.000000 39 H 8.318915 4.703382 2.462613 0.000000 40 H 6.540203 6.331037 4.957273 4.297940 0.000000 41 H 4.123385 4.781253 4.293427 4.957438 2.486198 42 H 2.492688 7.489865 8.827369 10.679826 8.921213 43 H 3.226475 6.963453 8.497854 10.548347 9.471164 41 42 43 41 H 0.000000 42 H 6.571045 0.000000 43 H 7.095828 1.782416 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): 0.3255868 0.0636694 0.0617262 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 2864.6316191118 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000047 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2399. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1795 1303. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2399. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2109 376. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001717 -0.000000342 -0.000000018 2 9 -0.000000789 -0.000002229 0.000000366 3 9 -0.000002004 0.000001331 -0.000000073 4 8 0.000001203 0.000000766 -0.000000286 5 1 0.000001198 0.000000901 -0.000000132 6 7 -0.000000645 0.000002440 -0.000000438 7 7 0.000000756 0.000001865 -0.000000297 8 7 -0.000000094 0.000002114 -0.000000366 9 7 0.000000316 -0.000000141 -0.000000057 10 7 -0.000000261 -0.000002103 0.000000394 11 6 0.000000295 0.000001985 -0.000000472 12 6 -0.000000772 0.000002499 -0.000000278 13 6 0.000000002 0.000002105 -0.000000311 14 6 0.000000121 0.000000971 -0.000000152 15 6 -0.000000743 0.000000428 0.000000035 16 6 -0.000000057 -0.000000692 0.000000192 17 6 -0.000000625 -0.000001646 0.000000339 18 6 -0.000002209 -0.000001003 0.000000248 19 6 -0.000001947 -0.000000294 0.000000198 20 6 -0.000001270 0.000000236 -0.000000027 21 6 -0.000000085 0.000000703 -0.000000175 22 6 0.000000464 -0.000000000 -0.000000074 23 6 0.000001587 -0.000001005 0.000000038 24 6 0.000000898 -0.000000664 0.000000125 25 6 0.000000625 -0.000001003 0.000000120 26 6 0.000001323 -0.000001526 0.000000257 27 6 0.000001081 -0.000001847 0.000000217 28 6 0.000000169 -0.000001542 0.000000266 29 6 -0.000000504 -0.000001077 0.000000159 30 6 -0.000000316 -0.000000737 0.000000164 31 6 -0.000000068 -0.000001868 0.000000291 32 1 0.000000680 0.000001757 -0.000000297 33 1 -0.000001409 0.000002846 -0.000000398 34 1 0.000000525 -0.000000716 0.000000110 35 1 -0.000002333 -0.000001769 0.000000414 36 1 -0.000000620 0.000000990 -0.000000142 37 1 0.000002261 -0.000001369 0.000000102 38 1 0.000002065 -0.000001613 0.000000159 39 1 0.000001647 -0.000002119 0.000000274 40 1 -0.000001253 -0.000000963 0.000000219 41 1 -0.000000828 -0.000000458 0.000000115 42 1 -0.000000688 0.000002260 -0.000000362 43 1 0.000000590 0.000002530 -0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002846 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 0.000000220 RMS 0.000000053 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= 5.46D-12 DEPred=-1.43D-11 R=-3.80D-01 Trust test=-3.80D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-3.58773502D-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= 2.24700264D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53228 R4 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 -0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60287 0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 -0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 -0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 -0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 -0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 -0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 -0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 -0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 -0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 -0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 -0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 -0.00000 -0.00000 2.09573 A7 2.27677 -0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 -0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90258 -0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 -0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 -0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11907 A25 2.10533 -0.00000 0.00000 0.00000 0.00000 2.10533 A26 2.03695 -0.00000 0.00000 -0.00000 -0.00000 2.03695 A27 2.14564 -0.00000 0.00000 -0.00000 -0.00000 2.14564 A28 1.94359 0.00000 0.00000 0.00000 0.00000 1.94359 A29 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A30 2.10554 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A31 2.10126 0.00000 0.00000 0.00000 0.00000 2.10126 A32 2.08428 -0.00000 0.00000 0.00000 0.00000 2.08429 A33 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11203 0.00000 0.00000 -0.00000 -0.00000 2.11203 A35 2.07474 -0.00000 0.00000 -0.00000 -0.00000 2.07474 A36 2.07906 0.00000 0.00000 0.00000 0.00000 2.07906 A37 2.00525 -0.00000 0.00000 0.00000 0.00000 2.00526 A38 2.06947 0.00000 0.00000 -0.00000 -0.00000 2.06947 A39 2.18534 0.00000 0.00000 -0.00000 -0.00000 2.18534 A40 2.17334 0.00000 0.00000 -0.00000 -0.00000 2.17334 A41 2.06390 0.00000 0.00000 -0.00000 -0.00000 2.06390 A42 2.13774 -0.00000 0.00000 -0.00000 -0.00000 2.13774 A43 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 A44 2.18258 0.00000 0.00000 0.00000 0.00000 2.18258 A45 2.03519 -0.00000 0.00000 -0.00000 -0.00000 2.03519 A46 2.13598 0.00000 0.00000 0.00000 0.00000 2.13598 A47 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A48 1.94494 -0.00000 0.00000 -0.00000 -0.00000 1.94494 A49 1.99344 0.00000 0.00000 -0.00000 -0.00000 1.99344 A50 2.19265 -0.00000 0.00000 0.00000 0.00000 2.19265 A51 2.09703 -0.00000 0.00000 -0.00000 -0.00000 2.09703 A52 1.93297 -0.00000 0.00000 -0.00000 -0.00000 1.93297 A53 2.10199 0.00000 0.00000 0.00000 0.00000 2.10199 A54 2.24822 0.00000 0.00000 -0.00000 -0.00000 2.24822 A55 1.99592 -0.00000 0.00000 0.00000 0.00000 1.99592 A56 2.07780 0.00000 0.00000 0.00000 0.00000 2.07780 A57 2.20944 -0.00000 0.00000 -0.00000 -0.00000 2.20944 A58 2.11776 -0.00000 0.00000 -0.00000 -0.00000 2.11776 A59 2.08670 0.00000 0.00000 0.00000 0.00000 2.08670 A60 2.07872 0.00000 0.00000 0.00000 0.00000 2.07872 A61 2.10697 0.00000 0.00000 -0.00000 -0.00000 2.10697 A62 2.09928 -0.00000 0.00000 -0.00000 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2.45539 0.00000 0.00000 -0.00000 -0.00000 2.45539 D42 -0.06254 0.00000 0.00000 -0.00000 -0.00000 -0.06254 D43 0.07343 0.00000 0.00000 0.00000 0.00000 0.07343 D44 2.66170 -0.00000 0.00000 0.00000 0.00000 2.66170 D45 -2.38733 0.00000 0.00000 0.00000 0.00000 -2.38732 D46 0.20094 -0.00000 0.00000 0.00000 0.00000 0.20095 D47 -2.88943 0.00000 0.00000 0.00001 0.00001 -2.88942 D48 0.26671 0.00000 0.00000 0.00001 0.00001 0.26671 D49 -0.30208 -0.00000 0.00000 0.00000 0.00000 -0.30207 D50 2.85406 -0.00000 0.00000 0.00000 0.00000 2.85406 D51 2.27139 0.00000 0.00000 0.00001 0.00001 2.27140 D52 -0.85566 0.00000 0.00000 0.00001 0.00001 -0.85565 D53 0.10088 0.00000 0.00000 -0.00001 -0.00001 0.10087 D54 3.08463 -0.00000 0.00000 -0.00001 -0.00001 3.08462 D55 -2.44612 0.00000 0.00000 -0.00001 -0.00001 -2.44613 D56 0.53763 0.00000 0.00000 -0.00000 -0.00000 0.53762 D57 1.27398 -0.00000 0.00000 -0.00001 -0.00001 1.27397 D58 -2.02545 -0.00000 0.00000 -0.00001 -0.00001 -2.02546 D59 -0.19238 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13683 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12769 -0.00000 0.00000 -0.00000 -0.00000 3.12769 D100 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D103 3.13534 -0.00000 0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 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 0.000028 0.000004 NO Predicted change in Energy=-1.597074D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582838 5.331225 7.264128 2 9 0 -1.125987 7.964961 3.820169 3 9 0 3.877124 9.621371 3.832082 4 8 0 3.100039 5.639938 4.899421 5 1 0 3.275068 5.388969 3.970584 6 7 0 5.296558 7.400540 0.961305 7 7 0 4.416042 5.999715 2.488770 8 7 0 4.967720 7.072040 3.097044 9 7 0 2.037236 7.549121 8.475043 10 7 0 -0.334652 9.377284 15.478947 11 6 0 4.635409 6.244768 1.209175 12 6 0 5.483598 7.895700 2.170869 13 6 0 4.926126 7.189502 4.545762 14 6 0 3.519071 6.945286 5.055741 15 6 0 2.407026 8.020755 4.910687 16 6 0 1.047492 7.532811 4.565250 17 6 0 0.103326 8.392342 4.139222 18 6 0 0.339778 9.824215 4.264359 19 6 0 1.628888 10.191364 4.201966 20 6 0 2.656141 9.361256 4.347046 21 6 0 3.043484 7.598263 6.287084 22 6 0 2.260624 6.935979 7.350805 23 6 0 0.956748 5.544727 8.846179 24 6 0 1.298754 6.773340 9.341063 25 6 0 0.947359 7.316160 10.666793 26 6 0 0.338682 6.517182 11.643192 27 6 0 0.005256 7.042958 12.881122 28 6 0 0.283838 8.385903 13.160702 29 6 0 0.896945 9.192535 12.196447 30 6 0 1.224993 8.656945 10.959974 31 6 0 -0.058768 8.935546 14.445053 32 1 0 4.306323 5.565812 0.436156 33 1 0 5.967348 8.828054 2.423272 34 1 0 0.817126 6.480103 4.671895 35 1 0 -0.478071 10.459503 4.598544 36 1 0 3.666269 8.391693 6.688361 37 1 0 0.375556 4.764140 9.314509 38 1 0 0.129929 5.471836 11.442346 39 1 0 -0.464843 6.421794 13.635128 40 1 0 1.110988 10.231550 12.420713 41 1 0 1.699904 9.271314 10.204340 42 1 0 5.297155 8.175378 4.815685 43 1 0 5.570559 6.422122 4.984067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112255 0.000000 3 F 5.953826 5.270195 0.000000 4 O 2.826489 4.942652 4.194626 0.000000 5 H 3.703297 5.101730 4.277252 0.977936 0.000000 6 N 7.602589 7.052713 3.897210 4.840782 4.145914 7 N 5.592671 6.029005 3.900168 2.769935 1.967385 8 N 5.643797 6.201087 2.868584 2.964407 2.541824 9 N 2.567461 5.643293 5.407078 4.190418 5.146711 10 N 9.355780 11.770640 12.387417 11.734191 12.703510 11 C 6.842164 6.555154 4.342360 4.042413 3.195043 12 C 6.908962 6.812606 2.884152 4.267882 3.794770 13 C 4.692577 6.144583 2.742943 2.420913 2.509729 14 C 3.351293 4.913546 2.964283 1.379839 1.912910 15 C 3.667634 3.697908 2.426221 2.479654 2.926361 16 C 3.523850 2.337929 3.592552 2.812043 3.148298 17 C 4.617839 1.340022 3.980754 4.139314 4.371343 18 C 5.543534 2.408858 3.569429 5.052773 5.326691 19 C 5.744555 3.562580 2.348674 4.833861 5.081973 20 C 5.089449 4.065923 1.350425 3.788188 4.037803 21 C 2.868372 4.858459 3.288610 2.400801 3.209483 22 C 1.744174 4.999332 4.712304 2.897175 3.853340 23 C 1.714776 5.954502 7.091459 4.492177 5.400953 24 C 2.544416 6.146511 6.716259 4.925181 5.887643 25 C 3.990229 7.183033 7.785293 6.380151 7.346530 26 C 4.704319 8.089561 9.119758 7.339829 8.292414 27 C 6.080248 9.177727 10.174709 8.674889 9.634575 28 C 6.766686 9.455705 10.072796 9.149868 10.118663 29 C 6.301423 8.704092 8.889767 8.409587 9.369493 30 C 4.984750 7.548692 7.666208 7.024843 7.983360 31 C 8.200713 10.722367 11.340051 10.581030 11.550202 32 H 7.354836 6.835017 5.306985 4.623998 3.686047 33 H 7.408484 7.280911 2.642563 4.951451 4.633558 34 H 2.936990 2.589581 4.465024 2.443223 2.779189 35 H 6.136116 2.692286 4.500850 6.010125 6.339614 36 H 3.746819 5.601280 3.116873 3.330627 4.068869 37 H 2.446053 6.533579 8.118539 5.261448 6.111883 38 H 4.425858 8.117301 9.443316 7.187466 8.107157 39 H 6.780263 9.957504 11.188819 9.467431 10.414272 40 H 7.129249 9.171196 9.043694 9.033773 9.976899 41 H 4.917606 7.102806 6.743033 6.579471 7.510889 42 H 5.280173 6.503236 2.252745 3.356008 3.545011 43 H 4.721298 6.969845 3.798682 2.592768 2.713638 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350639 0.000000 9 N 8.191552 6.625318 6.143144 0.000000 10 N 15.696496 14.238040 13.665315 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825898 15.431804 12 C 1.320307 2.198976 1.342515 7.193062 14.599729 13 C 3.609721 2.430430 1.454067 4.890221 12.328695 14 C 4.486772 2.878888 2.439497 3.775193 11.375809 15 C 4.932716 3.739843 3.278188 3.614390 11.002049 16 C 5.573192 4.243734 4.211428 4.033155 11.154425 17 C 6.168670 5.200786 5.147005 4.821865 11.390843 18 C 6.430710 5.864762 5.509531 5.078117 11.243736 19 C 5.634038 5.317254 4.700940 5.040574 11.475563 20 C 4.720111 4.224973 3.485170 4.550520 11.526679 21 C 5.786135 4.343554 3.762439 2.408758 9.953244 22 C 7.089317 5.400166 5.043943 1.299907 8.874803 23 C 9.189626 7.251922 7.174477 2.307117 7.768515 24 C 9.305705 7.567687 7.248331 1.377382 6.864559 25 C 10.635748 8.980247 8.574613 2.458835 5.389677 26 C 11.809469 10.034743 9.735117 3.739939 4.831830 27 C 13.046370 11.337741 10.970646 4.878389 3.509033 28 C 13.225868 11.690129 11.177755 5.072475 2.596079 29 C 12.198207 10.808197 10.191509 4.224917 3.510808 30 C 10.868743 9.434243 8.851304 2.839347 4.834512 31 C 14.589285 13.099455 12.550520 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585219 16.197270 33 H 2.150605 3.226506 2.129980 7.328396 14.507499 34 H 5.889057 4.236626 4.478613 4.134659 11.247784 35 H 7.478844 6.949331 6.586809 5.461166 10.935033 36 H 6.036505 4.890836 4.041387 2.560451 9.708408 37 H 10.047033 8.027632 8.066675 3.349926 7.732128 38 H 11.843402 9.940620 9.777982 4.093631 5.635824 39 H 13.956270 12.175486 11.873785 5.844462 3.485907 40 H 12.524042 11.290495 10.572970 4.860213 3.488903 41 H 10.093038 8.809698 8.125828 2.463780 5.654390 42 H 3.931490 3.305208 2.068721 4.940666 12.118870 43 H 4.149095 2.781698 2.084865 5.093271 12.399477 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479921 2.539608 0.000000 14 C 4.066080 3.617339 1.516419 0.000000 15 C 4.671297 4.121594 2.677689 1.553808 0.000000 16 C 5.078921 5.054086 3.893847 2.587367 1.485176 17 C 5.808358 5.750513 4.987134 3.821164 2.457696 18 C 6.371737 5.878839 5.296743 4.361470 2.818461 19 C 5.794099 4.924857 4.472265 3.852110 2.412329 20 C 4.845228 3.857216 3.147830 2.661542 1.475362 21 C 5.491023 4.794357 2.596850 1.472674 1.574181 22 C 6.620951 6.175788 3.877814 2.617459 2.674386 23 C 8.505671 8.401143 6.079048 4.784818 4.870535 24 C 8.805695 8.377607 6.027100 4.829426 4.734188 25 C 10.207651 9.648526 7.301619 6.183458 5.979952 26 C 11.287373 10.867169 8.477627 7.327527 7.201763 27 C 12.582122 12.060221 9.680634 8.578638 8.381671 28 C 12.898048 12.167754 9.858976 8.844914 8.526664 29 C 11.974373 11.100964 8.875778 7.931920 7.532311 30 C 10.607903 9.796100 7.549429 6.561443 6.196435 31 C 14.299093 13.507580 11.220241 10.243108 9.890456 32 H 1.080202 3.134259 4.461994 4.885006 5.445687 33 H 3.149835 1.080281 2.876450 4.058174 4.417563 34 H 5.159951 5.480420 4.171695 2.768436 2.226749 35 H 7.443083 6.928794 6.316727 5.341900 3.790608 36 H 5.964059 4.894530 2.761020 2.186140 2.209844 37 H 9.275508 9.323645 7.023604 5.725049 5.841751 38 H 11.207790 10.977121 8.574191 7.378757 7.371887 39 H 13.433102 12.999445 10.595683 9.473726 9.323099 40 H 12.410260 11.385746 9.264134 8.416722 7.935226 41 H 9.934293 8.985840 6.838272 5.935305 5.485133 42 H 4.143920 2.666089 1.087415 2.175394 2.895821 43 H 3.893042 3.176960 1.093744 2.118358 3.545272 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456649 0.000000 19 C 2.745523 2.359609 1.341825 0.000000 20 C 2.445112 2.738403 2.363621 1.328675 0.000000 21 C 2.636850 3.726715 4.044293 3.615657 2.649892 22 C 3.096322 4.133908 4.643027 4.572943 3.880846 23 C 4.720918 5.567108 6.299820 6.603917 6.139709 24 C 4.842346 5.577577 6.000033 6.180793 5.786191 25 C 6.106209 6.669314 6.902945 7.108113 6.858684 26 C 7.185483 7.738293 8.086015 8.398576 8.166585 27 C 8.395233 8.845975 9.060679 9.374241 9.232126 28 C 8.671374 9.023288 9.012036 9.237305 9.179306 29 C 7.811051 8.135664 7.976683 8.089817 8.045889 30 C 6.495204 6.917428 6.854004 6.941775 6.802576 31 C 10.040019 10.321410 10.227175 10.456869 10.465262 32 H 5.615913 6.274325 6.965817 6.538020 5.694168 33 H 5.520028 6.125446 6.004289 4.883094 3.866433 34 H 1.082884 2.109481 3.402503 3.827956 3.433445 35 H 3.300603 2.195940 1.088186 2.160659 3.330568 36 H 3.478975 4.380945 4.358147 3.684006 2.728033 37 H 5.538276 6.326260 7.149102 7.560668 7.142145 38 H 7.237678 7.865474 8.397067 8.771769 8.476592 39 H 9.261976 9.714840 10.001759 10.371977 10.229831 40 H 8.306354 8.542901 8.202853 8.235147 8.266136 41 H 5.936950 6.333034 6.118743 6.072894 5.935518 42 H 4.305257 5.242188 5.253400 4.230489 2.932726 43 H 4.676234 5.872493 6.281184 5.509595 4.187855 21 22 23 24 25 21 C 0.000000 22 C 1.477494 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612667 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096932 4.721635 3.025055 2.507420 1.400788 27 C 7.281520 5.973487 4.408038 3.778605 2.421870 28 C 7.448667 6.305939 5.209626 4.268496 2.793599 29 C 6.486132 5.516513 4.953219 3.763931 2.421398 30 C 5.124804 4.130418 3.771734 2.484810 1.400264 31 C 8.829765 7.726980 6.623920 5.706901 4.232016 32 H 6.321312 7.339933 9.052546 9.476337 10.909275 33 H 4.999042 6.449832 8.782943 8.594967 9.769430 34 H 2.969139 3.077022 4.280078 4.703092 6.054317 35 H 4.841406 5.243149 6.652528 6.263896 6.981125 36 H 1.085548 2.129265 4.483625 3.906536 4.937323 37 H 4.931064 3.482313 1.080016 2.211308 2.944221 38 H 6.291837 4.839864 2.725624 2.734128 2.161297 39 H 8.227161 6.869154 5.071903 4.655411 3.406643 40 H 6.949111 6.155194 5.896388 4.634514 3.406246 41 H 4.466453 3.729727 4.035385 2.673209 2.145417 42 H 2.752655 4.145294 6.481075 6.199352 7.341284 43 H 3.076892 4.101361 6.080541 6.111880 7.380152 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926648 13.249842 13.639918 12.770334 11.392999 33 H 11.046671 12.169624 12.156899 11.016206 9.767010 34 H 6.987794 8.268455 8.716439 7.998909 6.666703 35 H 8.113941 8.972597 8.842560 7.824577 6.827696 36 H 6.255955 7.319317 7.302881 6.216874 4.927156 37 H 2.915010 4.248631 5.283823 5.309247 4.310804 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874003 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083499 42 H 8.599472 9.712768 9.737401 8.652867 7.386927 43 H 8.469092 9.680987 9.932936 9.029744 7.719445 31 32 33 34 35 31 C 0.000000 32 H 15.055176 0.000000 33 H 13.448006 4.165316 0.000000 34 H 10.114891 5.563444 6.090482 0.000000 35 H 9.972563 8.010250 6.995489 4.185516 0.000000 36 H 8.621946 6.890960 4.865836 3.979689 5.081213 37 H 6.626595 9.742626 9.760773 4.969243 7.443532 38 H 4.587935 11.772311 11.255371 6.879524 8.490236 39 H 2.672046 14.060924 13.147962 9.054633 9.897632 40 H 2.673183 13.251750 11.202806 8.614168 7.985199 41 H 4.603185 10.767618 8.885527 6.259242 6.130279 42 H 11.044841 5.193443 2.568810 4.792212 6.214307 43 H 11.292337 4.797401 3.536046 4.764025 7.282513 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605425 2.255849 0.000000 39 H 8.318904 4.703385 2.462614 0.000000 40 H 6.540214 6.331030 4.957273 4.297940 0.000000 41 H 4.123401 4.781246 4.293427 4.957438 2.486198 42 H 2.492689 7.489867 8.827344 10.679806 8.921227 43 H 3.226475 6.963454 8.497815 10.548314 9.471178 41 42 43 41 H 0.000000 42 H 6.571065 0.000000 43 H 7.095852 1.782416 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): 0.3255862 0.0636693 0.0617262 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 2864.6310990660 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000049 0.000035 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2852 1710. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2068 658. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001597 -0.000000581 -0.000000035 2 9 -0.000000467 -0.000002179 0.000000469 3 9 -0.000001698 0.000001346 -0.000000201 4 8 0.000001247 0.000000620 -0.000000337 5 1 0.000001159 0.000000932 -0.000000085 6 7 -0.000000444 0.000002462 -0.000000356 7 7 0.000000541 0.000001763 -0.000000243 8 7 -0.000000118 0.000002084 -0.000000432 9 7 0.000000140 -0.000000016 0.000000208 10 7 -0.000000332 -0.000002067 0.000000435 11 6 0.000000280 0.000002115 -0.000000361 12 6 -0.000000776 0.000002500 -0.000000472 13 6 0.000000059 0.000002047 -0.000000278 14 6 0.000000108 0.000000831 -0.000000184 15 6 -0.000000308 0.000000367 0.000000276 16 6 -0.000000330 -0.000000722 0.000000071 17 6 -0.000001076 -0.000001339 0.000000114 18 6 -0.000001667 -0.000000799 0.000000350 19 6 -0.000002414 -0.000000826 0.000000289 20 6 -0.000001751 0.000000839 -0.000000162 21 6 -0.000000006 0.000000764 -0.000000305 22 6 0.000000477 -0.000000054 0.000000030 23 6 0.000001760 -0.000000906 0.000000115 24 6 0.000000847 -0.000000730 -0.000000006 25 6 0.000000652 -0.000000997 0.000000064 26 6 0.000001336 -0.000001521 0.000000130 27 6 0.000001045 -0.000001797 0.000000252 28 6 0.000000120 -0.000001525 0.000000363 29 6 -0.000000498 -0.000001076 0.000000219 30 6 -0.000000267 -0.000000864 0.000000118 31 6 0.000000036 -0.000001925 0.000000168 32 1 0.000000635 0.000001754 -0.000000301 33 1 -0.000001395 0.000002843 -0.000000382 34 1 0.000000499 -0.000001009 0.000000123 35 1 -0.000002256 -0.000001875 0.000000401 36 1 -0.000000595 0.000001067 -0.000000094 37 1 0.000002329 -0.000001300 0.000000045 38 1 0.000002031 -0.000001569 0.000000152 39 1 0.000001607 -0.000002102 0.000000250 40 1 -0.000001227 -0.000000964 0.000000231 41 1 -0.000000798 -0.000000473 0.000000133 42 1 -0.000000679 0.000002357 -0.000000336 43 1 0.000000596 0.000002523 -0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002843 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 0.000000361 RMS 0.000000063 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= 4.87D-11 DEPred=-1.60D-11 R=-3.05D+00 Trust test=-3.05D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52126 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-4.98449468D-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= 2.24700253D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003047 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53228 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 -0.00000 0.00000 -0.00000 -0.00000 2.60287 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 -0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 -0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 -0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 -0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 -0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 -0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11907 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A26 2.03695 -0.00000 0.00000 0.00000 0.00000 2.03695 A27 2.14564 0.00000 0.00000 0.00000 0.00000 2.14564 A28 1.94359 -0.00000 0.00000 -0.00000 -0.00000 1.94359 A29 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A30 2.10554 0.00000 0.00000 0.00000 0.00000 2.10554 A31 2.10126 -0.00000 0.00000 -0.00000 -0.00000 2.10126 A32 2.08429 0.00000 0.00000 -0.00000 -0.00000 2.08428 A33 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A34 2.11203 -0.00000 0.00000 0.00000 0.00000 2.11203 A35 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A36 2.07906 -0.00000 0.00000 -0.00000 -0.00000 2.07906 A37 2.00526 -0.00000 0.00000 -0.00000 -0.00000 2.00525 A38 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 A39 2.18534 0.00000 0.00000 0.00000 0.00000 2.18534 A40 2.17334 0.00000 0.00000 0.00000 0.00000 2.17335 A41 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 A42 2.13774 0.00000 0.00000 0.00000 0.00000 2.13774 A43 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 A44 2.18258 -0.00000 0.00000 -0.00000 -0.00000 2.18258 A45 2.03519 0.00000 0.00000 0.00000 0.00000 2.03519 A46 2.13598 -0.00000 0.00000 -0.00000 -0.00000 2.13598 A47 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A48 1.94494 -0.00000 0.00000 0.00000 0.00000 1.94494 A49 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A50 2.19265 -0.00000 0.00000 -0.00000 -0.00000 2.19265 A51 2.09703 -0.00000 0.00000 0.00000 0.00000 2.09703 A52 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A53 2.10199 -0.00000 0.00000 -0.00000 -0.00000 2.10199 A54 2.24822 -0.00000 0.00000 0.00000 0.00000 2.24822 A55 1.99592 0.00000 0.00000 -0.00000 -0.00000 1.99592 A56 2.07780 -0.00000 0.00000 -0.00000 -0.00000 2.07780 A57 2.20944 0.00000 0.00000 0.00000 0.00000 2.20944 A58 2.11776 0.00000 0.00000 0.00000 0.00000 2.11776 A59 2.08670 -0.00000 0.00000 -0.00000 -0.00000 2.08670 A60 2.07872 0.00000 0.00000 -0.00000 -0.00000 2.07872 A61 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A62 2.09928 -0.00000 0.00000 0.00000 0.00000 2.09928 A63 2.07689 0.00000 0.00000 -0.00000 -0.00000 2.07689 A64 2.08816 -0.00000 0.00000 0.00000 0.00000 2.08816 A65 2.10397 0.00000 0.00000 -0.00000 -0.00000 2.10397 A66 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A67 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A68 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A69 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A70 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A71 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A72 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A73 2.10547 0.00000 0.00000 0.00000 0.00000 2.10547 A74 2.07582 -0.00000 0.00000 -0.00000 -0.00000 2.07582 A75 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A76 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 A77 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D2 3.14040 0.00000 0.00000 0.00000 0.00000 3.14041 D3 -0.01220 0.00000 0.00000 0.00000 0.00000 -0.01220 D4 3.12468 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0.00002 0.00002 1.19652 D23 2.27395 0.00000 0.00000 0.00003 0.00003 2.27398 D24 0.12415 0.00000 0.00000 0.00003 0.00003 0.12418 D25 -1.95425 0.00000 0.00000 0.00003 0.00003 -1.95423 D26 -0.00626 -0.00000 0.00000 -0.00000 -0.00000 -0.00626 D27 -3.13653 -0.00000 0.00000 -0.00000 -0.00000 -3.13653 D28 -0.00356 0.00000 0.00000 0.00000 0.00000 -0.00356 D29 -3.13754 0.00000 0.00000 0.00000 0.00000 -3.13754 D30 1.19150 0.00000 0.00000 0.00000 0.00000 1.19151 D31 -1.32025 0.00000 0.00000 0.00000 0.00000 -1.32025 D32 -2.62308 0.00000 0.00000 0.00000 0.00000 -2.62308 D33 -2.98486 0.00000 0.00000 0.00000 0.00000 -2.98486 D34 0.78657 0.00000 0.00000 0.00000 0.00000 0.78657 D35 -0.51626 0.00000 0.00000 0.00000 0.00000 -0.51626 D36 -0.88075 0.00000 0.00000 0.00000 0.00000 -0.88075 D37 2.89068 -0.00000 0.00000 0.00000 0.00000 2.89068 D38 1.58785 0.00000 0.00000 0.00000 0.00000 1.58785 D39 -0.04510 -0.00000 0.00000 0.00000 0.00000 -0.04510 D40 -2.56303 0.00000 0.00000 0.00000 0.00000 -2.56303 D41 2.45539 0.00000 0.00000 0.00000 0.00000 2.45539 D42 -0.06254 0.00000 0.00000 0.00000 0.00000 -0.06254 D43 0.07343 -0.00000 0.00000 -0.00000 -0.00000 0.07343 D44 2.66170 -0.00000 0.00000 -0.00000 -0.00000 2.66170 D45 -2.38732 0.00000 0.00000 -0.00000 -0.00000 -2.38733 D46 0.20095 0.00000 0.00000 -0.00000 -0.00000 0.20094 D47 -2.88942 -0.00000 0.00000 -0.00001 -0.00001 -2.88943 D48 0.26671 -0.00000 0.00000 -0.00001 -0.00001 0.26671 D49 -0.30207 -0.00000 0.00000 -0.00001 -0.00001 -0.30208 D50 2.85406 -0.00000 0.00000 -0.00000 -0.00000 2.85406 D51 2.27140 -0.00000 0.00000 -0.00001 -0.00001 2.27139 D52 -0.85565 0.00000 0.00000 -0.00001 -0.00001 -0.85566 D53 0.10087 -0.00000 0.00000 0.00001 0.00001 0.10088 D54 3.08462 -0.00000 0.00000 0.00001 0.00001 3.08463 D55 -2.44613 0.00000 0.00000 0.00001 0.00001 -2.44612 D56 0.53762 0.00000 0.00000 0.00001 0.00001 0.53763 D57 1.27397 0.00000 0.00000 0.00001 0.00001 1.27399 D58 -2.02546 0.00000 0.00000 0.00001 0.00001 -2.02545 D59 -0.19238 -0.00000 0.00000 0.00000 0.00000 -0.19238 D60 -2.54931 0.00000 0.00000 0.00000 0.00000 -2.54930 D61 2.32753 -0.00000 0.00000 -0.00000 -0.00000 2.32753 D62 -0.02939 -0.00000 0.00000 -0.00000 -0.00000 -0.02939 D63 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D64 -0.20508 -0.00000 0.00000 0.00000 0.00000 -0.20508 D65 -0.01840 0.00000 0.00000 0.00000 0.00000 -0.01840 D66 2.92186 -0.00000 0.00000 -0.00000 -0.00000 2.92186 D67 -2.82269 -0.00000 0.00000 0.00000 0.00000 -2.82269 D68 0.53623 -0.00000 0.00000 0.00000 0.00000 0.53623 D69 0.51590 0.00000 0.00000 0.00000 0.00000 0.51590 D70 -2.40837 0.00000 0.00000 0.00000 0.00000 -2.40836 D71 -0.28212 -0.00000 0.00000 -0.00000 -0.00000 -0.28212 D72 2.62558 -0.00000 0.00000 -0.00000 -0.00000 2.62557 D73 2.72194 -0.00000 0.00000 -0.00001 -0.00001 2.72194 D74 -0.25476 -0.00000 0.00000 -0.00000 -0.00000 -0.25477 D75 -0.14306 0.00000 0.00000 0.00002 0.00002 -0.14304 D76 2.98583 0.00000 0.00000 0.00002 0.00002 2.98585 D77 1.17344 0.00000 0.00000 0.00001 0.00001 1.17346 D78 -1.98085 0.00000 0.00000 0.00002 0.00002 -1.98084 D79 -2.75552 -0.00000 0.00000 0.00001 0.00001 -2.75551 D80 0.37337 0.00000 0.00000 0.00002 0.00002 0.37338 D81 0.01168 -0.00000 0.00000 -0.00000 -0.00000 0.01167 D82 -3.13820 -0.00000 0.00000 -0.00000 -0.00000 -3.13821 D83 -3.12471 0.00000 0.00000 -0.00000 -0.00000 -3.12471 D84 0.00860 -0.00000 0.00000 -0.00000 -0.00000 0.00859 D85 -3.00730 -0.00000 0.00000 -0.00004 -0.00004 -3.00734 D86 0.13499 -0.00000 0.00000 -0.00004 -0.00004 0.13495 D87 0.14293 -0.00000 0.00000 -0.00004 -0.00004 0.14289 D88 -2.99796 -0.00000 0.00000 -0.00004 -0.00004 -2.99801 D89 -3.13341 0.00000 0.00000 0.00000 0.00000 -3.13341 D90 0.01837 0.00000 0.00000 -0.00000 -0.00000 0.01837 D91 0.00748 0.00000 0.00000 -0.00000 -0.00000 0.00748 D92 -3.12392 -0.00000 0.00000 -0.00001 -0.00001 -3.12392 D93 3.13492 -0.00000 0.00000 -0.00000 -0.00000 3.13492 D94 -0.00544 -0.00000 0.00000 0.00000 0.00000 -0.00544 D95 -0.00599 -0.00000 0.00000 0.00000 0.00000 -0.00599 D96 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12769 0.00000 0.00000 0.00000 0.00000 3.12769 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00336 -0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 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 0.000030 0.000004 NO Predicted change in Energy=-1.927919D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582880 5.331206 7.264142 2 9 0 -1.125995 7.964947 3.820218 3 9 0 3.877110 9.621367 3.832066 4 8 0 3.100054 5.639932 4.899420 5 1 0 3.275067 5.388970 3.970579 6 7 0 5.296557 7.400552 0.961294 7 7 0 4.416013 5.999739 2.488754 8 7 0 4.967715 7.072048 3.097032 9 7 0 2.037248 7.549116 8.475043 10 7 0 -0.334697 9.377310 15.478920 11 6 0 4.635383 6.244793 1.209159 12 6 0 5.483609 7.895702 2.170859 13 6 0 4.926131 7.189505 4.545750 14 6 0 3.519080 6.945282 5.055738 15 6 0 2.407032 8.020747 4.910694 16 6 0 1.047495 7.532800 4.565269 17 6 0 0.103321 8.392330 4.139257 18 6 0 0.339771 9.824203 4.264399 19 6 0 1.628878 10.191353 4.201989 20 6 0 2.656137 9.361249 4.347051 21 6 0 3.043500 7.598256 6.287086 22 6 0 2.260647 6.935969 7.350810 23 6 0 0.956785 5.544711 8.846190 24 6 0 1.298772 6.773332 9.341065 25 6 0 0.947365 7.316159 10.666789 26 6 0 0.338647 6.517196 11.643175 27 6 0 0.005210 7.042977 12.881100 28 6 0 0.283820 8.385916 13.160687 29 6 0 0.896966 9.192534 12.196445 30 6 0 1.225025 8.656936 10.959977 31 6 0 -0.058800 8.935566 14.445032 32 1 0 4.306280 5.565848 0.436138 33 1 0 5.967379 8.828045 2.423266 34 1 0 0.817134 6.480090 4.671912 35 1 0 -0.478075 10.459487 4.598600 36 1 0 3.666285 8.391687 6.688360 37 1 0 0.375603 4.764118 9.314524 38 1 0 0.129868 5.471855 11.442323 39 1 0 -0.464922 6.421825 13.635094 40 1 0 1.111030 10.231543 12.420716 41 1 0 1.699966 9.271295 10.204354 42 1 0 5.297157 8.175382 4.815673 43 1 0 5.570570 6.422127 4.984049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112260 0.000000 3 F 5.953832 5.270192 0.000000 4 O 2.826488 4.942657 4.194627 0.000000 5 H 3.703294 5.101726 4.277246 0.977936 0.000000 6 N 7.602597 7.052741 3.897202 4.840790 4.145923 7 N 5.592665 6.028988 3.900141 2.769932 1.967384 8 N 5.643797 6.201094 2.868575 2.964409 2.541829 9 N 2.567461 5.643264 5.407084 4.190420 5.146710 10 N 9.355781 11.770568 12.387417 11.734195 12.703510 11 C 6.842165 6.555153 4.342335 4.042415 3.195048 12 C 6.908969 6.812638 2.884158 4.267889 3.794780 13 C 4.692574 6.144586 2.742945 2.420913 2.509734 14 C 3.351292 4.913548 2.964286 1.379840 1.912909 15 C 3.667638 3.697909 2.426223 2.479654 2.926355 16 C 3.523856 2.337929 3.592551 2.812046 3.148291 17 C 4.617844 1.340022 3.980752 4.139318 4.371338 18 C 5.543536 2.408858 3.569429 5.052775 5.326686 19 C 5.744556 3.562578 2.348675 4.833861 5.081966 20 C 5.089454 4.065924 1.350424 3.788189 4.037797 21 C 2.868373 4.858456 3.288618 2.400802 3.209482 22 C 1.744174 4.999322 4.712311 2.897176 3.853338 23 C 1.714776 5.954486 7.091464 4.492177 5.400951 24 C 2.544417 6.146478 6.716265 4.925183 5.887642 25 C 3.990229 7.182986 7.785297 6.380153 7.346529 26 C 4.704319 8.089488 9.119760 7.339836 8.292418 27 C 6.080249 9.177649 10.174710 8.674895 9.634578 28 C 6.766687 9.455642 10.072798 9.149871 10.118663 29 C 6.301424 8.704052 8.889769 8.409587 9.369490 30 C 4.984751 7.548663 7.666212 7.024842 7.983356 31 C 8.200714 10.722298 11.340051 10.581033 11.550202 32 H 7.354835 6.835004 5.306953 4.623998 3.686049 33 H 7.408494 7.280959 2.642594 4.951461 4.633569 34 H 2.936998 2.589582 4.465022 2.443225 2.779181 35 H 6.136115 2.692287 4.500850 6.010126 6.339608 36 H 3.746818 5.601276 3.116886 3.330628 4.068870 37 H 2.446052 6.533567 8.118544 5.261446 6.111880 38 H 4.425859 8.117215 9.443320 7.187477 8.107164 39 H 6.780264 9.957411 11.188819 9.467439 10.414277 40 H 7.129250 9.171167 9.043696 9.033770 9.976893 41 H 4.917607 7.102802 6.743039 6.579466 7.510882 42 H 5.280169 6.503238 2.252752 3.356008 3.545015 43 H 4.721292 6.969848 3.798685 2.592767 2.713645 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191557 6.625311 6.143146 0.000000 10 N 15.696499 14.238035 13.665320 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825895 15.431799 12 C 1.320307 2.198976 1.342515 7.193070 14.599737 13 C 3.609721 2.430431 1.454067 4.890226 12.328706 14 C 4.486777 2.878880 2.439497 3.775194 11.375811 15 C 4.932723 3.739823 3.278185 3.614383 11.002033 16 C 5.573208 4.243713 4.211429 4.033139 11.154392 17 C 6.168693 5.200766 5.147010 4.821839 11.390786 18 C 6.430732 5.864741 5.509534 5.078088 11.243670 19 C 5.634052 5.317229 4.700939 5.040554 11.475517 20 C 4.720117 4.224948 3.485166 4.550514 11.526659 21 C 5.786140 4.343544 3.762439 2.408758 9.953244 22 C 7.089323 5.400159 5.043943 1.299907 8.874803 23 C 9.189633 7.251917 7.174478 2.307117 7.768517 24 C 9.305711 7.567682 7.248333 1.377382 6.864560 25 C 10.635753 8.980242 8.574616 2.458834 5.389678 26 C 11.809478 10.034745 9.735127 3.739941 4.831830 27 C 13.046379 11.337741 10.970656 4.878390 3.509033 28 C 13.225872 11.690125 11.177758 5.072475 2.596079 29 C 12.198206 10.808187 10.191506 4.224914 3.510808 30 C 10.868742 9.434232 8.851300 2.839343 4.834513 31 C 14.589287 13.099451 12.550524 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585212 16.197259 33 H 2.150605 3.226506 2.129980 7.328411 14.507514 34 H 5.889072 4.236608 4.478614 4.134647 11.247757 35 H 7.478867 6.949309 6.586811 5.461128 10.934945 36 H 6.036508 4.890828 4.041387 2.560454 9.708412 37 H 10.047040 8.027627 8.066674 3.349925 7.732131 38 H 11.843417 9.940629 9.777999 4.093636 5.635824 39 H 13.956281 12.175491 11.873799 5.844464 3.485906 40 H 12.524037 11.290481 10.572962 4.860209 3.488904 41 H 10.093033 8.809681 8.125817 2.463773 5.654391 42 H 3.931489 3.305207 2.068721 4.940669 12.118880 43 H 4.149091 2.781710 2.084866 5.093281 12.399500 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617347 1.516418 0.000000 15 C 4.671287 4.121609 2.677687 1.553806 0.000000 16 C 5.078914 5.054107 3.893847 2.587367 1.485177 17 C 5.808354 5.750541 4.987136 3.821165 2.457697 18 C 6.371730 5.878868 5.296744 4.361469 2.818460 19 C 5.794086 4.924881 4.472264 3.852108 2.412327 20 C 4.845212 3.857231 3.147829 2.661542 1.475362 21 C 5.491019 4.794364 2.596849 1.472674 1.574181 22 C 6.620949 6.175796 3.877814 2.617459 2.674385 23 C 8.505671 8.401150 6.079049 4.784817 4.870533 24 C 8.805693 8.377615 6.027104 4.829427 4.734181 25 C 10.207648 9.648534 7.301626 6.183459 5.979942 26 C 11.287375 10.867184 8.477644 7.327533 7.201749 27 C 12.582122 12.060234 9.680650 8.578643 8.381656 28 C 12.898044 12.167762 9.858985 8.844916 8.526650 29 C 11.974364 11.100966 8.875778 7.931918 7.532301 30 C 10.607895 9.796102 7.549427 6.561440 6.196427 31 C 14.299088 13.507587 11.220251 10.243109 9.890440 32 H 1.080202 3.134259 4.461994 4.885000 5.445670 33 H 3.149835 1.080281 2.876448 4.058186 4.417590 34 H 5.159946 5.480439 4.171696 2.768436 2.226750 35 H 7.443078 6.928823 6.316725 5.341897 3.790606 36 H 5.964055 4.894536 2.761020 2.186141 2.209844 37 H 9.275508 9.323651 7.023603 5.725048 5.841750 38 H 11.207798 10.977140 8.574216 7.378767 7.371872 39 H 13.433105 12.999462 10.595705 9.473734 9.323080 40 H 12.410248 11.385744 9.264129 8.416717 7.935217 41 H 9.934280 8.985836 6.838259 5.935298 5.485130 42 H 4.143919 2.666088 1.087416 2.175393 2.895819 43 H 3.893047 3.176952 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456650 0.000000 19 C 2.745521 2.359607 1.341824 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636849 3.726712 4.044287 3.615652 2.649893 22 C 3.096317 4.133898 4.643015 4.572935 3.880846 23 C 4.720911 5.567095 6.299806 6.603908 6.139708 24 C 4.842330 5.577551 6.000003 6.180773 5.786185 25 C 6.106186 6.669276 6.902902 7.108084 6.858673 26 C 7.185449 7.738236 8.085953 8.398535 8.166568 27 C 8.395197 8.845914 9.060611 9.374196 9.232107 28 C 8.671345 9.023238 9.011978 9.237265 9.179289 29 C 7.811032 8.135630 7.976643 8.089788 8.045877 30 C 6.495190 6.917403 6.853974 6.941754 6.802569 31 C 10.039988 10.321356 10.227112 10.456825 10.465243 32 H 5.615897 6.274309 6.965799 6.537998 5.694144 33 H 5.520063 6.125492 6.004338 4.883140 3.866469 34 H 1.082884 2.109482 3.402504 3.827954 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330568 36 H 3.478974 4.380941 4.358140 3.684002 2.728036 37 H 5.538272 6.326250 7.149091 7.560661 7.142145 38 H 7.237638 7.865408 8.396998 8.771724 8.476574 39 H 9.261933 9.714768 10.001682 10.371925 10.229808 40 H 8.306341 8.542877 8.202821 8.235124 8.266126 41 H 5.936949 6.333029 6.118734 6.072887 5.935517 42 H 4.305258 5.242189 5.253398 4.230487 2.932725 43 H 4.676235 5.872494 6.281184 5.509594 4.187855 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612667 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096935 4.721637 3.025053 2.507420 1.400788 27 C 7.281522 5.973488 4.408038 3.778605 2.421870 28 C 7.448667 6.305939 5.209627 4.268497 2.793600 29 C 6.486128 5.516511 4.953221 3.763931 2.421399 30 C 5.124800 4.130416 3.771737 2.484810 1.400264 31 C 8.829764 7.726979 6.623922 5.706902 4.232016 32 H 6.321305 7.339927 9.052543 9.476332 10.909268 33 H 4.999055 6.449845 8.782954 8.594981 9.769443 34 H 2.969140 3.077020 4.280074 4.703080 6.054298 35 H 4.841396 5.243132 6.652508 6.263857 6.981068 36 H 1.085548 2.129266 4.483625 3.906538 4.937326 37 H 4.931064 3.482312 1.080016 2.211308 2.944222 38 H 6.291844 4.839869 2.725621 2.734129 2.161298 39 H 8.227165 6.869156 5.071902 4.655412 3.406643 40 H 6.949105 6.155191 5.896391 4.634514 3.406246 41 H 4.466445 3.729722 4.035388 2.673208 2.145416 42 H 2.752653 4.145293 6.481074 6.199355 7.341289 43 H 3.076892 4.101363 6.080543 6.111890 7.380167 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926645 13.249838 13.639909 12.770321 11.392987 33 H 11.046691 12.169643 12.156913 11.016214 9.767018 34 H 6.987764 8.268424 8.716416 7.998896 6.666694 35 H 8.113861 8.972508 8.842483 7.824523 6.827654 36 H 6.255964 7.319325 7.302885 6.216871 4.927152 37 H 2.915007 4.248630 5.283826 5.309252 4.310808 38 H 1.084743 2.134020 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599488 9.712783 9.737409 8.652865 7.386923 43 H 8.469121 9.681018 9.932956 9.029750 7.719447 31 32 33 34 35 31 C 0.000000 32 H 15.055166 0.000000 33 H 13.448020 4.165316 0.000000 34 H 10.114865 5.563431 6.090511 0.000000 35 H 9.972479 8.010234 6.995538 4.185516 0.000000 36 H 8.621950 6.890954 4.865847 3.979690 5.081202 37 H 6.626598 9.742624 9.760783 4.969240 7.443516 38 H 4.587935 11.772313 11.255396 6.879487 8.490147 39 H 2.672046 14.060922 13.147984 9.054596 9.897531 40 H 2.673183 13.251734 11.202810 8.614160 7.985156 41 H 4.603185 10.767602 8.885529 6.259244 6.130264 42 H 11.044850 5.193442 2.568809 4.792212 6.214303 43 H 11.292359 4.797410 3.536030 4.764026 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605439 2.255839 0.000000 39 H 8.318915 4.703382 2.462613 0.000000 40 H 6.540207 6.331036 4.957273 4.297940 0.000000 41 H 4.123389 4.781252 4.293427 4.957438 2.486198 42 H 2.492687 7.489865 8.827368 10.679827 8.921219 43 H 3.226476 6.963453 8.497856 10.548353 9.471176 41 42 43 41 H 0.000000 42 H 6.571050 0.000000 43 H 7.095838 1.782416 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): 0.3255872 0.0636694 0.0617263 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 2864.6319598007 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000058 -0.000039 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2483. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3012 2934. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2483. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2473 2405. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001716 -0.000000415 -0.000000012 2 9 -0.000000580 -0.000002181 0.000000405 3 9 -0.000001764 0.000001311 -0.000000166 4 8 0.000001099 0.000000766 -0.000000064 5 1 0.000001230 0.000000921 -0.000000322 6 7 -0.000000785 0.000002411 -0.000000348 7 7 0.000000694 0.000001815 -0.000000388 8 7 -0.000000080 0.000002192 -0.000000182 9 7 0.000000197 -0.000000159 0.000000075 10 7 -0.000000239 -0.000002091 0.000000398 11 6 0.000000357 0.000001965 -0.000000529 12 6 -0.000000688 0.000002480 -0.000000409 13 6 0.000000002 0.000002095 -0.000000402 14 6 0.000000284 0.000000877 -0.000000223 15 6 -0.000000595 0.000000302 0.000000095 16 6 -0.000000238 -0.000000739 0.000000128 17 6 -0.000000929 -0.000001448 0.000000309 18 6 -0.000001952 -0.000001092 0.000000227 19 6 -0.000002109 -0.000000419 0.000000226 20 6 -0.000001545 0.000000559 0.000000003 21 6 -0.000000063 0.000000666 -0.000000178 22 6 0.000000382 0.000000031 -0.000000093 23 6 0.000001566 -0.000000900 0.000000064 24 6 0.000000940 -0.000000691 0.000000060 25 6 0.000000629 -0.000001049 0.000000133 26 6 0.000001279 -0.000001457 0.000000240 27 6 0.000001109 -0.000001809 0.000000196 28 6 0.000000184 -0.000001522 0.000000281 29 6 -0.000000527 -0.000001120 0.000000153 30 6 -0.000000289 -0.000000753 0.000000207 31 6 -0.000000098 -0.000001920 0.000000215 32 1 0.000000694 0.000001769 -0.000000291 33 1 -0.000001388 0.000002869 -0.000000381 34 1 0.000000530 -0.000000827 0.000000120 35 1 -0.000002335 -0.000001792 0.000000428 36 1 -0.000000550 0.000001082 -0.000000120 37 1 0.000002289 -0.000001370 0.000000108 38 1 0.000002067 -0.000001623 0.000000168 39 1 0.000001641 -0.000002125 0.000000270 40 1 -0.000001235 -0.000000969 0.000000221 41 1 -0.000000825 -0.000000458 0.000000132 42 1 -0.000000687 0.000002315 -0.000000338 43 1 0.000000611 0.000002504 -0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002869 RMS 0.000001103 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 0.000000035 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= -3.82D-11 DEPred=-1.93D-11 R= 1.98D+00 Trust test= 1.98D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.78018328D-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= 2.24700270D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001563 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60287 -0.00000 0.00000 -0.00000 -0.00000 2.60287 R15 2.18766 0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 -0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 -0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 -0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 -0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 -0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 -0.00000 -0.00000 2.09573 A7 2.27677 0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 -0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90258 -0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 -0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10532 -0.00000 0.00000 0.00000 0.00000 2.10533 A26 2.03695 0.00000 0.00000 -0.00000 -0.00000 2.03695 A27 2.14564 -0.00000 0.00000 -0.00000 -0.00000 2.14564 A28 1.94359 0.00000 0.00000 0.00000 0.00000 1.94359 A29 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A30 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A31 2.10126 -0.00000 0.00000 0.00000 0.00000 2.10126 A32 2.08428 0.00000 0.00000 0.00000 0.00000 2.08428 A33 2.09755 0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11203 0.00000 0.00000 -0.00000 -0.00000 2.11203 A35 2.07474 -0.00000 0.00000 -0.00000 -0.00000 2.07474 A36 2.07906 0.00000 0.00000 0.00000 0.00000 2.07906 A37 2.00525 -0.00000 0.00000 0.00000 0.00000 2.00525 A38 2.06947 0.00000 0.00000 -0.00000 -0.00000 2.06947 A39 2.18534 0.00000 0.00000 -0.00000 -0.00000 2.18534 A40 2.17335 0.00000 0.00000 -0.00000 -0.00000 2.17335 A41 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 A42 2.13774 0.00000 0.00000 -0.00000 -0.00000 2.13774 A43 2.07011 -0.00000 0.00000 0.00000 0.00000 2.07011 A44 2.18258 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2.09928 A63 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A64 2.08816 -0.00000 0.00000 -0.00000 -0.00000 2.08816 A65 2.10397 0.00000 0.00000 0.00000 0.00000 2.10397 A66 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A67 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A68 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A69 2.09393 0.00000 0.00000 -0.00000 -0.00000 2.09393 A70 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A71 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A72 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A73 2.10547 -0.00000 0.00000 -0.00000 -0.00000 2.10547 A74 2.07582 0.00000 0.00000 0.00000 0.00000 2.07582 A75 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A76 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A77 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D2 3.14041 -0.00000 0.00000 -0.00000 -0.00000 3.14040 D3 -0.01220 -0.00000 0.00000 -0.00000 -0.00000 -0.01220 D4 3.12469 0.00000 0.00000 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1.19651 D23 2.27398 -0.00000 0.00000 -0.00001 -0.00001 2.27397 D24 0.12418 -0.00000 0.00000 -0.00001 -0.00001 0.12417 D25 -1.95423 -0.00000 0.00000 -0.00001 -0.00001 -1.95424 D26 -0.00626 0.00000 0.00000 0.00000 0.00000 -0.00626 D27 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D28 -0.00356 -0.00000 0.00000 -0.00000 -0.00000 -0.00356 D29 -3.13754 -0.00000 0.00000 -0.00000 -0.00000 -3.13754 D30 1.19151 -0.00000 0.00000 -0.00000 -0.00000 1.19150 D31 -1.32025 -0.00000 0.00000 -0.00000 -0.00000 -1.32025 D32 -2.62308 0.00000 0.00000 -0.00000 -0.00000 -2.62308 D33 -2.98486 -0.00000 0.00000 -0.00000 -0.00000 -2.98486 D34 0.78657 -0.00000 0.00000 -0.00000 -0.00000 0.78657 D35 -0.51626 0.00000 0.00000 -0.00000 -0.00000 -0.51626 D36 -0.88075 -0.00000 0.00000 -0.00000 -0.00000 -0.88075 D37 2.89068 -0.00000 0.00000 -0.00000 -0.00000 2.89068 D38 1.58785 -0.00000 0.00000 -0.00000 -0.00000 1.58785 D39 -0.04510 -0.00000 0.00000 -0.00000 -0.00000 -0.04510 D40 -2.56303 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 1.17345 D78 -1.98084 0.00000 0.00000 -0.00001 -0.00001 -1.98084 D79 -2.75551 0.00000 0.00000 -0.00000 -0.00000 -2.75551 D80 0.37338 -0.00000 0.00000 -0.00001 -0.00001 0.37338 D81 0.01167 0.00000 0.00000 0.00000 0.00000 0.01167 D82 -3.13821 0.00000 0.00000 0.00000 0.00000 -3.13821 D83 -3.12471 -0.00000 0.00000 0.00000 0.00000 -3.12471 D84 0.00859 0.00000 0.00000 0.00000 0.00000 0.00859 D85 -3.00734 0.00000 0.00000 0.00003 0.00003 -3.00732 D86 0.13495 0.00000 0.00000 0.00002 0.00002 0.13498 D87 0.14289 0.00000 0.00000 0.00003 0.00003 0.14291 D88 -2.99801 0.00000 0.00000 0.00003 0.00003 -2.99798 D89 -3.13341 -0.00000 0.00000 0.00000 0.00000 -3.13341 D90 0.01837 0.00000 0.00000 0.00000 0.00000 0.01837 D91 0.00748 -0.00000 0.00000 0.00000 0.00000 0.00748 D92 -3.12392 0.00000 0.00000 0.00000 0.00000 -3.12392 D93 3.13492 -0.00000 0.00000 -0.00000 -0.00000 3.13491 D94 -0.00544 0.00000 0.00000 -0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 0.00000 -0.00000 -0.00000 -0.00599 D96 3.13684 0.00000 0.00000 -0.00000 -0.00000 3.13684 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12769 -0.00000 0.00000 -0.00000 -0.00000 3.12769 D100 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14006 -0.00000 0.00000 0.00000 0.00000 -3.14006 D103 3.13534 -0.00000 0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 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 0.000016 0.000004 NO Predicted change in Energy=-5.672680D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582861 5.331214 7.264135 2 9 0 -1.125992 7.964958 3.820202 3 9 0 3.877117 9.621368 3.832070 4 8 0 3.100046 5.639934 4.899419 5 1 0 3.275065 5.388970 3.970579 6 7 0 5.296558 7.400545 0.961298 7 7 0 4.416025 5.999728 2.488760 8 7 0 4.967718 7.072043 3.097036 9 7 0 2.037243 7.549117 8.475043 10 7 0 -0.334680 9.377299 15.478930 11 6 0 4.635394 6.244781 1.209164 12 6 0 5.483606 7.895699 2.170862 13 6 0 4.926129 7.189502 4.545755 14 6 0 3.519076 6.945283 5.055739 15 6 0 2.407030 8.020750 4.910692 16 6 0 1.047494 7.532806 4.565262 17 6 0 0.103323 8.392339 4.139246 18 6 0 0.339776 9.824211 4.264387 19 6 0 1.628885 10.191359 4.201982 20 6 0 2.656141 9.361252 4.347050 21 6 0 3.043494 7.598257 6.287085 22 6 0 2.260637 6.935973 7.350807 23 6 0 0.956767 5.544718 8.846184 24 6 0 1.298764 6.773335 9.341064 25 6 0 0.947362 7.316159 10.666790 26 6 0 0.338669 6.517188 11.643185 27 6 0 0.005236 7.042967 12.881112 28 6 0 0.283826 8.385911 13.160692 29 6 0 0.896948 9.192537 12.196442 30 6 0 1.225004 8.656942 10.959972 31 6 0 -0.058789 8.935558 14.445040 32 1 0 4.306298 5.565832 0.436144 33 1 0 5.967369 8.828046 2.423268 34 1 0 0.817130 6.480097 4.671905 35 1 0 -0.478070 10.459497 4.598584 36 1 0 3.666280 8.391687 6.688361 37 1 0 0.375580 4.764128 9.314516 38 1 0 0.129908 5.471843 11.442338 39 1 0 -0.464876 6.421808 13.635113 40 1 0 1.110998 10.231550 12.420709 41 1 0 1.699926 9.271306 10.204343 42 1 0 5.297157 8.175379 4.815677 43 1 0 5.570565 6.422123 4.984056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112257 0.000000 3 F 5.953831 5.270193 0.000000 4 O 2.826489 4.942656 4.194626 0.000000 5 H 3.703297 5.101729 4.277247 0.977936 0.000000 6 N 7.602594 7.052733 3.897204 4.840787 4.145918 7 N 5.592669 6.028999 3.900152 2.769933 1.967384 8 N 5.643798 6.201094 2.868578 2.964408 2.541826 9 N 2.567461 5.643273 5.407084 4.190420 5.146711 10 N 9.355780 11.770592 12.387419 11.734194 12.703511 11 C 6.842166 6.555158 4.342344 4.042414 3.195046 12 C 6.908967 6.812628 2.884155 4.267886 3.794775 13 C 4.692576 6.144586 2.742944 2.420913 2.509732 14 C 3.351293 4.913547 2.964286 1.379840 1.912909 15 C 3.667636 3.697909 2.426222 2.479654 2.926357 16 C 3.523853 2.337929 3.592551 2.812045 3.148294 17 C 4.617840 1.340022 3.980752 4.139317 4.371341 18 C 5.543534 2.408858 3.569429 5.052774 5.326688 19 C 5.744555 3.562578 2.348675 4.833860 5.081968 20 C 5.089452 4.065924 1.350425 3.788189 4.037799 21 C 2.868373 4.858457 3.288617 2.400801 3.209483 22 C 1.744174 4.999324 4.712309 2.897176 3.853340 23 C 1.714776 5.954490 7.091463 4.492178 5.400953 24 C 2.544417 6.146489 6.716264 4.925183 5.887643 25 C 3.990229 7.183002 7.785297 6.380153 7.346530 26 C 4.704319 8.089520 9.119762 7.339833 8.292417 27 C 6.080248 9.177681 10.174712 8.674893 9.634577 28 C 6.766687 9.455662 10.072799 9.149870 10.118664 29 C 6.301424 8.704059 8.889770 8.409588 9.369493 30 C 4.984751 7.548665 7.666212 7.024844 7.983359 31 C 8.200713 10.722321 11.340053 10.581032 11.550203 32 H 7.354837 6.835015 5.306965 4.623998 3.686048 33 H 7.408491 7.280942 2.642581 4.951457 4.633564 34 H 2.936994 2.589581 4.465022 2.443224 2.779184 35 H 6.136114 2.692287 4.500850 6.010125 6.339610 36 H 3.746819 5.601277 3.116883 3.330628 4.068869 37 H 2.446053 6.533569 8.118543 5.261448 6.111883 38 H 4.425858 8.117257 9.443320 7.187472 8.107161 39 H 6.780264 9.957453 11.188822 9.467436 10.414276 40 H 7.129249 9.171166 9.043697 9.033773 9.976897 41 H 4.917606 7.102790 6.743038 6.579470 7.510886 42 H 5.280172 6.503237 2.252749 3.356008 3.545013 43 H 4.721295 6.969848 3.798684 2.592769 2.713644 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191555 6.625315 6.143146 0.000000 10 N 15.696498 14.238038 13.665319 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825898 15.431802 12 C 1.320307 2.198976 1.342515 7.193068 14.599735 13 C 3.609721 2.430431 1.454067 4.890225 12.328703 14 C 4.486775 2.878884 2.439497 3.775194 11.375811 15 C 4.932721 3.739832 3.278187 3.614385 11.002039 16 C 5.573203 4.243724 4.211430 4.033145 11.154403 17 C 6.168687 5.200778 5.147010 4.821847 11.390805 18 C 6.430726 5.864753 5.509535 5.078097 11.243692 19 C 5.634049 5.317242 4.700941 5.040560 11.475532 20 C 4.720116 4.224959 3.485169 4.550516 11.526666 21 C 5.786139 4.343549 3.762439 2.408758 9.953244 22 C 7.089321 5.400163 5.043944 1.299907 8.874803 23 C 9.189631 7.251920 7.174479 2.307117 7.768516 24 C 9.305710 7.567685 7.248333 1.377382 6.864559 25 C 10.635752 8.980245 8.574615 2.458834 5.389677 26 C 11.809475 10.034744 9.735122 3.739940 4.831830 27 C 13.046375 11.337741 10.970652 4.878389 3.509033 28 C 13.225871 11.690128 11.177758 5.072475 2.596079 29 C 12.198208 10.808193 10.191509 4.224916 3.510808 30 C 10.868743 9.434238 8.851304 2.839345 4.834512 31 C 14.589287 13.099453 12.550523 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585216 16.197265 33 H 2.150605 3.226506 2.129980 7.328406 14.507509 34 H 5.889067 4.236617 4.478615 4.134651 11.247766 35 H 7.478861 6.949321 6.586812 5.461140 10.934974 36 H 6.036507 4.890832 4.041387 2.560453 9.708410 37 H 10.047038 8.027631 8.066676 3.349925 7.732129 38 H 11.843410 9.940625 9.777990 4.093633 5.635824 39 H 13.956276 12.175489 11.873792 5.844463 3.485907 40 H 12.524041 11.290489 10.572968 4.860211 3.488903 41 H 10.093037 8.809690 8.125825 2.463777 5.654390 42 H 3.931489 3.305207 2.068721 4.940668 12.118876 43 H 4.149093 2.781705 2.084866 5.093277 12.399491 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539608 0.000000 14 C 4.066079 3.617344 1.516419 0.000000 15 C 4.671292 4.121604 2.677688 1.553807 0.000000 16 C 5.078920 5.054100 3.893848 2.587367 1.485176 17 C 5.808360 5.750532 4.987136 3.821165 2.457697 18 C 6.371737 5.878859 5.296744 4.361469 2.818461 19 C 5.794095 4.924873 4.472264 3.852108 2.412327 20 C 4.845220 3.857226 3.147830 2.661542 1.475362 21 C 5.491022 4.794362 2.596850 1.472674 1.574181 22 C 6.620951 6.175794 3.877815 2.617460 2.674385 23 C 8.505672 8.401148 6.079049 4.784818 4.870534 24 C 8.805695 8.377612 6.027103 4.829427 4.734184 25 C 10.207650 9.648532 7.301624 6.183459 5.979946 26 C 11.287375 10.867178 8.477636 7.327530 7.201755 27 C 12.582123 12.060229 9.680642 8.578641 8.381663 28 C 12.898046 12.167760 9.858982 8.844916 8.526655 29 C 11.974369 11.100967 8.875780 7.931920 7.532303 30 C 10.607900 9.796103 7.549431 6.561442 6.196428 31 C 14.299091 13.507585 11.220248 10.243109 9.890446 32 H 1.080202 3.134259 4.461994 4.885003 5.445679 33 H 3.149835 1.080281 2.876449 4.058181 4.417580 34 H 5.159950 5.480432 4.171696 2.768436 2.226750 35 H 7.443084 6.928814 6.316726 5.341898 3.790607 36 H 5.964057 4.894534 2.761020 2.186141 2.209844 37 H 9.275509 9.323650 7.023605 5.725049 5.841750 38 H 11.207795 10.977131 8.574203 7.378762 7.371880 39 H 13.433104 12.999455 10.595694 9.473730 9.323089 40 H 12.410255 11.385748 9.264135 8.416720 7.935219 41 H 9.934287 8.985841 6.838269 5.935303 5.485128 42 H 4.143920 2.666089 1.087416 2.175393 2.895819 43 H 3.893046 3.176955 1.093744 2.118358 3.545271 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456650 0.000000 19 C 2.745522 2.359608 1.341825 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636850 3.726713 4.044288 3.615654 2.649893 22 C 3.096318 4.133900 4.643018 4.572936 3.880845 23 C 4.720913 5.567098 6.299810 6.603910 6.139708 24 C 4.842336 5.577559 6.000012 6.180779 5.786187 25 C 6.106194 6.669288 6.902916 7.108093 6.858677 26 C 7.185464 7.738261 8.085979 8.398552 8.166576 27 C 8.395213 8.845939 9.060639 9.374214 9.232115 28 C 8.671355 9.023255 9.011997 9.237279 9.179296 29 C 7.811036 8.135636 7.976651 8.089794 8.045880 30 C 6.495191 6.917405 6.853978 6.941757 6.802570 31 C 10.039999 10.321374 10.227133 10.456840 10.465250 32 H 5.615907 6.274320 6.965811 6.538010 5.694156 33 H 5.520050 6.125475 6.004320 4.883123 3.866455 34 H 1.082884 2.109482 3.402504 3.827955 3.433445 35 H 3.300602 2.195940 1.088186 2.160659 3.330568 36 H 3.478975 4.380942 4.358142 3.684003 2.728035 37 H 5.538272 6.326252 7.149092 7.560662 7.142145 38 H 7.237658 7.865440 8.397031 8.771745 8.476583 39 H 9.261953 9.714800 10.001716 10.371948 10.229819 40 H 8.306340 8.542876 8.202822 8.235125 8.266127 41 H 5.936942 6.333019 6.118724 6.072881 5.935514 42 H 4.305257 5.242188 5.253398 4.230487 2.932725 43 H 4.676235 5.872494 6.281184 5.509594 4.187855 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096933 4.721636 3.025054 2.507420 1.400788 27 C 7.281521 5.973487 4.408038 3.778605 2.421870 28 C 7.448667 6.305939 5.209626 4.268496 2.793599 29 C 6.486130 5.516512 4.953220 3.763931 2.421398 30 C 5.124802 4.130417 3.771735 2.484810 1.400264 31 C 8.829765 7.726979 6.623921 5.706901 4.232016 32 H 6.321308 7.339931 9.052545 9.476335 10.909272 33 H 4.999051 6.449841 8.782951 8.594976 9.769439 34 H 2.969140 3.077020 4.280075 4.703085 6.054305 35 H 4.841399 5.243136 6.652512 6.263868 6.981086 36 H 1.085548 2.129266 4.483625 3.906537 4.937325 37 H 4.931064 3.482313 1.080016 2.211308 2.944221 38 H 6.291840 4.839866 2.725623 2.734128 2.161297 39 H 8.227163 6.869155 5.071902 4.655411 3.406643 40 H 6.949109 6.155193 5.896389 4.634514 3.406246 41 H 4.466450 3.729725 4.035386 2.673208 2.145416 42 H 2.752654 4.145294 6.481076 6.199355 7.341287 43 H 3.076892 4.101363 6.080543 6.111886 7.380161 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926647 13.249841 13.639914 12.770328 11.392993 33 H 11.046682 12.169635 12.156909 11.016213 9.767017 34 H 6.987778 8.268438 8.716424 7.998898 6.666694 35 H 8.113894 8.972543 8.842508 7.824533 6.827659 36 H 6.255959 7.319321 7.302884 6.216874 4.927155 37 H 2.915008 4.248630 5.283824 5.309249 4.310805 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599480 9.712776 9.737407 8.652869 7.386928 43 H 8.469107 9.681003 9.932948 9.029751 7.719449 31 32 33 34 35 31 C 0.000000 32 H 15.055171 0.000000 33 H 13.448016 4.165316 0.000000 34 H 10.114874 5.563438 6.090500 0.000000 35 H 9.972506 8.010246 6.995520 4.185516 0.000000 36 H 8.621949 6.890957 4.865844 3.979690 5.081205 37 H 6.626595 9.742626 9.760780 4.969241 7.443519 38 H 4.587935 11.772313 11.255384 6.879506 8.490188 39 H 2.672046 14.060924 13.147974 9.054614 9.897574 40 H 2.673183 13.251742 11.202812 8.614158 7.985157 41 H 4.603185 10.767610 8.885532 6.259237 6.130253 42 H 11.044847 5.193443 2.568809 4.792212 6.214303 43 H 11.292351 4.797407 3.536037 4.764027 7.282511 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605431 2.255845 0.000000 39 H 8.318909 4.703384 2.462613 0.000000 40 H 6.540212 6.331032 4.957273 4.297940 0.000000 41 H 4.123398 4.781248 4.293426 4.957438 2.486198 42 H 2.492687 7.489866 8.827355 10.679816 8.921226 43 H 3.226475 6.963455 8.497834 10.548333 9.471181 41 42 43 41 H 0.000000 42 H 6.571061 0.000000 43 H 7.095850 1.782416 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): 0.3255868 0.0636694 0.0617262 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 2864.6315648158 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000030 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1471. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2449 1713. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 576. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3151 488. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001682 -0.000000428 -0.000000026 2 9 -0.000000633 -0.000002207 0.000000421 3 9 -0.000001815 0.000001354 -0.000000138 4 8 0.000001239 0.000000707 -0.000000320 5 1 0.000001166 0.000000893 -0.000000090 6 7 -0.000000454 0.000002481 -0.000000373 7 7 0.000000510 0.000001792 -0.000000240 8 7 -0.000000047 0.000002085 -0.000000452 9 7 0.000000237 -0.000000067 -0.000000044 10 7 -0.000000319 -0.000002079 0.000000394 11 6 0.000000274 0.000002043 -0.000000325 12 6 -0.000000782 0.000002530 -0.000000387 13 6 0.000000013 0.000002067 -0.000000279 14 6 0.000000094 0.000000916 -0.000000139 15 6 -0.000000481 0.000000405 0.000000097 16 6 -0.000000206 -0.000000704 0.000000116 17 6 -0.000000861 -0.000001446 0.000000225 18 6 -0.000001916 -0.000000973 0.000000337 19 6 -0.000002174 -0.000000465 0.000000216 20 6 -0.000001610 0.000000458 -0.000000082 21 6 -0.000000038 0.000000708 -0.000000195 22 6 0.000000522 0.000000006 -0.000000006 23 6 0.000001711 -0.000001034 0.000000068 24 6 0.000000838 -0.000000691 0.000000030 25 6 0.000000639 -0.000000986 0.000000100 26 6 0.000001256 -0.000001542 0.000000246 27 6 0.000001055 -0.000001602 0.000000290 28 6 0.000000118 -0.000001516 0.000000394 29 6 -0.000000554 -0.000001178 0.000000371 30 6 -0.000000239 -0.000000753 0.000000183 31 6 0.000000071 -0.000002004 0.000000005 32 1 0.000000630 0.000001765 -0.000000318 33 1 -0.000001390 0.000002828 -0.000000396 34 1 0.000000522 -0.000000850 0.000000110 35 1 -0.000002288 -0.000001818 0.000000414 36 1 -0.000000623 0.000001011 -0.000000137 37 1 0.000002293 -0.000001349 0.000000093 38 1 0.000002009 -0.000001604 0.000000125 39 1 0.000001597 -0.000002100 0.000000198 40 1 -0.000001198 -0.000001006 0.000000207 41 1 -0.000000763 -0.000000477 0.000000117 42 1 -0.000000680 0.000002301 -0.000000352 43 1 0.000000596 0.000002525 -0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002828 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 0.000000310 RMS 0.000000060 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= -9.09D-13 DEPred=-5.67D-12 R= 1.60D-01 Trust test= 1.60D-01 RLast= 6.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-8.35993251D-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= 2.24700266D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 -0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60287 0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 -0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 -0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 -0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 -0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 -0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 -0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 -0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 -0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04093 -0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55227 A2 1.87132 0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 -0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 -0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27676 A8 1.95007 -0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90259 A18 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 -0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10533 0.00000 0.00000 -0.00000 -0.00000 2.10532 A26 2.03695 -0.00000 0.00000 0.00000 0.00000 2.03695 A27 2.14564 0.00000 0.00000 0.00000 0.00000 2.14564 A28 1.94359 -0.00000 0.00000 -0.00000 -0.00000 1.94359 A29 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07749 A30 2.10554 0.00000 0.00000 0.00000 0.00000 2.10555 A31 2.10126 0.00000 0.00000 0.00000 0.00000 2.10126 A32 2.08428 -0.00000 0.00000 -0.00000 -0.00000 2.08428 A33 2.09755 -0.00000 0.00000 0.00000 0.00000 2.09755 A34 2.11203 0.00000 0.00000 0.00000 0.00000 2.11204 A35 2.07474 0.00000 0.00000 -0.00000 -0.00000 2.07474 A36 2.07906 -0.00000 0.00000 -0.00000 -0.00000 2.07906 A37 2.00525 -0.00000 0.00000 -0.00000 -0.00000 2.00525 A38 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 A39 2.18534 0.00000 0.00000 0.00000 0.00000 2.18534 A40 2.17335 0.00000 0.00000 0.00000 0.00000 2.17335 A41 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 A42 2.13774 -0.00000 0.00000 0.00000 0.00000 2.13774 A43 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 A44 2.18258 -0.00000 0.00000 -0.00000 -0.00000 2.18258 A45 2.03519 0.00000 0.00000 0.00000 0.00000 2.03519 A46 2.13598 -0.00000 0.00000 -0.00000 -0.00000 2.13597 A47 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A48 1.94494 0.00000 0.00000 0.00000 0.00000 1.94494 A49 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A50 2.19265 -0.00000 0.00000 -0.00000 -0.00000 2.19265 A51 2.09703 -0.00000 0.00000 0.00000 0.00000 2.09703 A52 1.93297 -0.00000 0.00000 0.00000 0.00000 1.93297 A53 2.10199 0.00000 0.00000 -0.00000 -0.00000 2.10199 A54 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A55 1.99592 0.00000 0.00000 -0.00000 -0.00000 1.99592 A56 2.07780 -0.00000 0.00000 -0.00000 -0.00000 2.07780 A57 2.20944 0.00000 0.00000 0.00000 0.00000 2.20944 A58 2.11776 0.00000 0.00000 0.00000 0.00000 2.11776 A59 2.08670 0.00000 0.00000 0.00000 0.00000 2.08670 A60 2.07872 -0.00000 0.00000 -0.00000 -0.00000 2.07872 A61 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A62 2.09928 -0.00000 0.00000 0.00000 0.00000 2.09928 A63 2.07689 0.00000 0.00000 -0.00000 -0.00000 2.07689 A64 2.08816 0.00000 0.00000 0.00000 0.00000 2.08816 A65 2.10397 -0.00000 0.00000 -0.00000 -0.00000 2.10397 A66 2.09104 0.00000 0.00000 -0.00000 -0.00000 2.09104 A67 2.09768 0.00000 0.00000 -0.00000 -0.00000 2.09768 A68 2.09157 -0.00000 0.00000 0.00000 0.00000 2.09157 A69 2.09393 -0.00000 0.00000 0.00000 0.00000 2.09393 A70 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A71 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A72 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A73 2.10547 -0.00000 0.00000 0.00000 0.00000 2.10547 A74 2.07582 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A75 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A76 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 A77 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14170 D1 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D2 3.14040 0.00000 0.00000 0.00000 0.00000 3.14041 D3 -0.01220 -0.00000 0.00000 0.00000 0.00000 -0.01220 D4 3.12468 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0.00003 0.00003 1.19654 D23 2.27397 0.00000 0.00000 0.00004 0.00004 2.27400 D24 0.12417 0.00000 0.00000 0.00004 0.00004 0.12420 D25 -1.95424 0.00000 0.00000 0.00004 0.00004 -1.95420 D26 -0.00626 -0.00000 0.00000 -0.00000 -0.00000 -0.00626 D27 -3.13653 -0.00000 0.00000 -0.00000 -0.00000 -3.13653 D28 -0.00356 0.00000 0.00000 0.00000 0.00000 -0.00356 D29 -3.13754 0.00000 0.00000 0.00000 0.00000 -3.13754 D30 1.19150 0.00000 0.00000 0.00000 0.00000 1.19151 D31 -1.32025 0.00000 0.00000 0.00000 0.00000 -1.32025 D32 -2.62308 0.00000 0.00000 0.00000 0.00000 -2.62308 D33 -2.98486 0.00000 0.00000 0.00000 0.00000 -2.98485 D34 0.78657 0.00000 0.00000 0.00000 0.00000 0.78657 D35 -0.51626 0.00000 0.00000 0.00000 0.00000 -0.51625 D36 -0.88075 0.00000 0.00000 0.00000 0.00000 -0.88075 D37 2.89068 0.00000 0.00000 0.00000 0.00000 2.89068 D38 1.58785 0.00000 0.00000 0.00000 0.00000 1.58785 D39 -0.04510 0.00000 0.00000 0.00000 0.00000 -0.04509 D40 -2.56303 0.00000 0.00000 0.00000 0.00000 -2.56302 D41 2.45539 0.00000 0.00000 0.00000 0.00000 2.45540 D42 -0.06254 0.00000 0.00000 0.00001 0.00001 -0.06253 D43 0.07343 -0.00000 0.00000 -0.00001 -0.00001 0.07342 D44 2.66170 -0.00000 0.00000 -0.00000 -0.00000 2.66170 D45 -2.38733 -0.00000 0.00000 -0.00001 -0.00001 -2.38733 D46 0.20094 0.00000 0.00000 -0.00000 -0.00000 0.20094 D47 -2.88943 -0.00000 0.00000 -0.00001 -0.00001 -2.88944 D48 0.26671 -0.00000 0.00000 -0.00000 -0.00000 0.26670 D49 -0.30208 -0.00000 0.00000 -0.00001 -0.00001 -0.30208 D50 2.85406 -0.00000 0.00000 -0.00000 -0.00000 2.85406 D51 2.27139 0.00000 0.00000 -0.00001 -0.00001 2.27139 D52 -0.85566 0.00000 0.00000 -0.00000 -0.00000 -0.85566 D53 0.10088 -0.00000 0.00000 0.00001 0.00001 0.10088 D54 3.08462 -0.00000 0.00000 0.00001 0.00001 3.08463 D55 -2.44612 0.00000 0.00000 0.00001 0.00001 -2.44611 D56 0.53763 0.00000 0.00000 0.00001 0.00001 0.53763 D57 1.27398 0.00000 0.00000 0.00001 0.00001 1.27399 D58 -2.02545 0.00000 0.00000 0.00001 0.00001 -2.02545 D59 -0.19238 -0.00000 0.00000 0.00000 0.00000 -0.19238 D60 -2.54930 -0.00000 0.00000 0.00000 0.00000 -2.54930 D61 2.32753 -0.00000 0.00000 0.00000 0.00000 2.32753 D62 -0.02939 -0.00000 0.00000 0.00000 0.00000 -0.02939 D63 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D64 -0.20508 -0.00000 0.00000 0.00000 0.00000 -0.20508 D65 -0.01840 0.00000 0.00000 -0.00000 -0.00000 -0.01840 D66 2.92186 -0.00000 0.00000 -0.00000 -0.00000 2.92186 D67 -2.82269 -0.00000 0.00000 0.00000 0.00000 -2.82269 D68 0.53623 -0.00000 0.00000 0.00000 0.00000 0.53623 D69 0.51590 0.00000 0.00000 0.00000 0.00000 0.51590 D70 -2.40836 0.00000 0.00000 0.00000 0.00000 -2.40836 D71 -0.28212 -0.00000 0.00000 -0.00000 -0.00000 -0.28212 D72 2.62557 -0.00000 0.00000 -0.00000 -0.00000 2.62557 D73 2.72194 -0.00000 0.00000 -0.00001 -0.00001 2.72193 D74 -0.25477 -0.00000 0.00000 -0.00000 -0.00000 -0.25477 D75 -0.14305 -0.00000 0.00000 0.00002 0.00002 -0.14303 D76 2.98584 0.00000 0.00000 0.00002 0.00002 2.98586 D77 1.17345 -0.00000 0.00000 0.00002 0.00002 1.17347 D78 -1.98084 0.00000 0.00000 0.00002 0.00002 -1.98082 D79 -2.75551 -0.00000 0.00000 0.00002 0.00002 -2.75550 D80 0.37338 0.00000 0.00000 0.00002 0.00002 0.37340 D81 0.01167 -0.00000 0.00000 -0.00000 -0.00000 0.01167 D82 -3.13821 -0.00000 0.00000 -0.00000 -0.00000 -3.13821 D83 -3.12471 0.00000 0.00000 -0.00001 -0.00001 -3.12472 D84 0.00859 -0.00000 0.00000 -0.00001 -0.00001 0.00859 D85 -3.00732 -0.00000 0.00000 -0.00008 -0.00008 -3.00740 D86 0.13498 -0.00000 0.00000 -0.00008 -0.00008 0.13490 D87 0.14291 -0.00000 0.00000 -0.00008 -0.00008 0.14283 D88 -2.99798 -0.00000 0.00000 -0.00008 -0.00008 -2.99806 D89 -3.13341 0.00000 0.00000 -0.00000 -0.00000 -3.13341 D90 0.01837 0.00000 0.00000 -0.00001 -0.00001 0.01836 D91 0.00748 0.00000 0.00000 -0.00000 -0.00000 0.00748 D92 -3.12392 -0.00000 0.00000 -0.00001 -0.00001 -3.12393 D93 3.13491 -0.00000 0.00000 0.00000 0.00000 3.13492 D94 -0.00544 -0.00000 0.00000 0.00000 0.00000 -0.00544 D95 -0.00599 0.00000 0.00000 0.00000 0.00000 -0.00599 D96 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12769 0.00000 0.00000 0.00001 0.00001 3.12770 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-4.730037D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582925 5.331187 7.264156 2 9 0 -1.126002 7.964924 3.820264 3 9 0 3.877094 9.621363 3.832049 4 8 0 3.100071 5.639926 4.899420 5 1 0 3.275069 5.388971 3.970574 6 7 0 5.296550 7.400566 0.961282 7 7 0 4.415989 5.999761 2.488740 8 7 0 4.967711 7.072059 3.097020 9 7 0 2.037260 7.549111 8.475044 10 7 0 -0.334737 9.377334 15.478895 11 6 0 4.635358 6.244818 1.209145 12 6 0 5.483615 7.895707 2.170849 13 6 0 4.926136 7.189511 4.545739 14 6 0 3.519091 6.945279 5.055736 15 6 0 2.407036 8.020738 4.910702 16 6 0 1.047498 7.532785 4.565290 17 6 0 0.103315 8.392312 4.139290 18 6 0 0.339760 9.824186 4.264431 19 6 0 1.628865 10.191340 4.202006 20 6 0 2.656130 9.361241 4.347054 21 6 0 3.043517 7.598250 6.287088 22 6 0 2.260671 6.935960 7.350815 23 6 0 0.956822 5.544696 8.846201 24 6 0 1.298790 6.773325 9.341069 25 6 0 0.947370 7.316158 10.666787 26 6 0 0.338600 6.517212 11.643155 27 6 0 0.005152 7.043001 12.881074 28 6 0 0.283802 8.385928 13.160674 29 6 0 0.897000 9.192528 12.196450 30 6 0 1.225069 8.656925 10.959987 31 6 0 -0.058830 8.935585 14.445011 32 1 0 4.306239 5.565882 0.436122 33 1 0 5.967403 8.828041 2.423258 34 1 0 0.817143 6.480074 4.671934 35 1 0 -0.478084 10.459467 4.598645 36 1 0 3.666301 8.391683 6.688359 37 1 0 0.375652 4.764096 9.314539 38 1 0 0.129784 5.471882 11.442292 39 1 0 -0.465021 6.421862 13.635054 40 1 0 1.111095 10.231529 12.420730 41 1 0 1.700049 9.271270 10.204378 42 1 0 5.297158 8.175390 4.815661 43 1 0 5.570583 6.422137 4.984032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112264 0.000000 3 F 5.953837 5.270190 0.000000 4 O 2.826487 4.942660 4.194626 0.000000 5 H 3.703292 5.101721 4.277239 0.977936 0.000000 6 N 7.602603 7.052763 3.897192 4.840797 4.145931 7 N 5.592660 6.028971 3.900114 2.769928 1.967383 8 N 5.643796 6.201099 2.868565 2.964411 2.541834 9 N 2.567461 5.643235 5.407090 4.190422 5.146710 10 N 9.355782 11.770500 12.387416 11.734198 12.703511 11 C 6.842166 6.555149 4.342309 4.042417 3.195051 12 C 6.908974 6.812665 2.884161 4.267896 3.794788 13 C 4.692571 6.144588 2.742945 2.420913 2.509738 14 C 3.351290 4.913548 2.964288 1.379840 1.912908 15 C 3.667641 3.697909 2.426223 2.479655 2.926349 16 C 3.523861 2.337929 3.592549 2.812048 3.148285 17 C 4.617848 1.340022 3.980750 4.139320 4.371332 18 C 5.543541 2.408859 3.569429 5.052777 5.326681 19 C 5.744559 3.562577 2.348675 4.833860 5.081958 20 C 5.089459 4.065924 1.350424 3.788190 4.037791 21 C 2.868373 4.858452 3.288625 2.400803 3.209481 22 C 1.744174 4.999311 4.712317 2.897177 3.853337 23 C 1.714776 5.954468 7.091468 4.492178 5.400949 24 C 2.544417 6.146447 6.716269 4.925185 5.887642 25 C 3.990230 7.182941 7.785300 6.380156 7.346529 26 C 4.704320 8.089409 9.119762 7.339844 8.292422 27 C 6.080250 9.177566 10.174710 8.674902 9.634582 28 C 6.766689 9.455582 10.072799 9.149874 10.118664 29 C 6.301426 8.704024 8.889773 8.409586 9.369487 30 C 4.984753 7.548645 7.666217 7.024840 7.983352 31 C 8.200715 10.722233 11.340051 10.581036 11.550203 32 H 7.354833 6.834989 5.306922 4.623998 3.686050 33 H 7.408504 7.281002 2.642621 4.951469 4.633579 34 H 2.937001 2.589582 4.465020 2.443227 2.779175 35 H 6.136119 2.692289 4.500850 6.010127 6.339602 36 H 3.746816 5.601274 3.116899 3.330628 4.068869 37 H 2.446052 6.533553 8.118549 5.261445 6.111877 38 H 4.425860 8.117116 9.443322 7.187490 8.107173 39 H 6.780265 9.957310 11.188819 9.467449 10.414283 40 H 7.129251 9.171156 9.043699 9.033767 9.976888 41 H 4.917608 7.102817 6.743046 6.579460 7.510875 42 H 5.280165 6.503238 2.252757 3.356008 3.545018 43 H 4.721288 6.969850 3.798687 2.592768 2.713654 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191560 6.625306 6.143148 0.000000 10 N 15.696500 14.238031 13.665324 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825892 15.431794 12 C 1.320307 2.198975 1.342515 7.193078 14.599744 13 C 3.609721 2.430432 1.454067 4.890230 12.328717 14 C 4.486782 2.878872 2.439497 3.775195 11.375813 15 C 4.932730 3.739805 3.278184 3.614374 11.002017 16 C 5.573222 4.243696 4.211431 4.033122 11.154358 17 C 6.168711 5.200747 5.147013 4.821814 11.390733 18 C 6.430747 5.864721 5.509536 5.078064 11.243612 19 C 5.634060 5.317205 4.700936 5.040537 11.475476 20 C 4.720119 4.224924 3.485161 4.550507 11.526640 21 C 5.786143 4.343535 3.762438 2.408758 9.953243 22 C 7.089327 5.400152 5.043944 1.299906 8.874803 23 C 9.189638 7.251912 7.174479 2.307116 7.768518 24 C 9.305716 7.567678 7.248336 1.377382 6.864560 25 C 10.635757 8.980238 8.574620 2.458834 5.389678 26 C 11.809488 10.034748 9.735140 3.739945 4.831830 27 C 13.046386 11.337744 10.970668 4.878392 3.509033 28 C 13.225874 11.690121 11.177763 5.072475 2.596079 29 C 12.198204 10.808177 10.191502 4.224911 3.510808 30 C 10.868740 9.434221 8.851295 2.839340 4.834512 31 C 14.589289 13.099446 12.550528 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585204 16.197248 33 H 2.150605 3.226506 2.129979 7.328424 14.507527 34 H 5.889086 4.236594 4.478617 4.134631 11.247726 35 H 7.478882 6.949289 6.586812 5.461098 10.934871 36 H 6.036509 4.890821 4.041385 2.560458 9.708415 37 H 10.047045 8.027622 8.066675 3.349925 7.732134 38 H 11.843432 9.940639 9.778020 4.093642 5.635823 39 H 13.956291 12.175498 11.873815 5.844468 3.485906 40 H 12.524031 11.290466 10.572952 4.860204 3.488904 41 H 10.093027 8.809664 8.125804 2.463765 5.654390 42 H 3.931488 3.305206 2.068721 4.940672 12.118889 43 H 4.149089 2.781722 2.084867 5.093290 12.399522 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539606 0.000000 14 C 4.066075 3.617354 1.516418 0.000000 15 C 4.671278 4.121622 2.677686 1.553806 0.000000 16 C 5.078908 5.054126 3.893848 2.587367 1.485177 17 C 5.808347 5.750566 4.987137 3.821165 2.457697 18 C 6.371720 5.878892 5.296744 4.361469 2.818461 19 C 5.794071 4.924899 4.472262 3.852106 2.412325 20 C 4.845195 3.857244 3.147827 2.661542 1.475363 21 C 5.491015 4.794371 2.596848 1.472674 1.574180 22 C 6.620947 6.175803 3.877815 2.617460 2.674382 23 C 8.505670 8.401157 6.079050 4.784817 4.870530 24 C 8.805691 8.377623 6.027109 4.829428 4.734174 25 C 10.207645 9.648542 7.301633 6.183461 5.979931 26 C 11.287377 10.867199 8.477664 7.327540 7.201732 27 C 12.582123 12.060248 9.680669 8.578649 8.381638 28 C 12.898040 12.167770 9.858994 8.844918 8.526636 29 C 11.974356 11.100967 8.875776 7.931915 7.532292 30 C 10.607887 9.796102 7.549422 6.561436 6.196421 31 C 14.299083 13.507594 11.220261 10.243111 9.890425 32 H 1.080202 3.134259 4.461995 4.884995 5.445655 33 H 3.149835 1.080281 2.876446 4.058198 4.417615 34 H 5.159943 5.480457 4.171696 2.768436 2.226750 35 H 7.443068 6.928846 6.316724 5.341896 3.790606 36 H 5.964050 4.894540 2.761018 2.186141 2.209845 37 H 9.275508 9.323657 7.023603 5.725047 5.841748 38 H 11.207807 10.977163 8.574246 7.378780 7.371853 39 H 13.433109 12.999480 10.595730 9.473742 9.323059 40 H 12.410235 11.385739 9.264119 8.416711 7.935212 41 H 9.934268 8.985830 6.838242 5.935289 5.485132 42 H 4.143918 2.666087 1.087416 2.175393 2.895816 43 H 3.893054 3.176944 1.093744 2.118358 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745519 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328674 0.000000 21 C 2.636847 3.726709 4.044284 3.615650 2.649894 22 C 3.096310 4.133889 4.643007 4.572929 3.880845 23 C 4.720902 5.567082 6.299795 6.603900 6.139706 24 C 4.842312 5.577525 5.999978 6.180756 5.786179 25 C 6.106162 6.669239 6.902866 7.108059 6.858663 26 C 7.185409 7.738175 8.085891 8.398493 8.166550 27 C 8.395155 8.845850 9.060545 9.374151 9.232086 28 C 8.671315 9.023191 9.011928 9.237230 9.179274 29 C 7.811017 8.135607 7.976617 8.089770 8.045870 30 C 6.495181 6.917389 6.853958 6.941743 6.802565 31 C 10.039955 10.321305 10.227057 10.456787 10.465225 32 H 5.615882 6.274292 6.965779 6.537972 5.694120 33 H 5.520095 6.125533 6.004381 4.883179 3.866500 34 H 1.082884 2.109482 3.402505 3.827952 3.433445 35 H 3.300602 2.195942 1.088185 2.160659 3.330569 36 H 3.478974 4.380939 4.358138 3.684001 2.728040 37 H 5.538265 6.326240 7.149083 7.560655 7.142145 38 H 7.237588 7.865332 8.396924 8.771674 8.476553 39 H 9.261883 9.714690 10.001602 10.371871 10.229784 40 H 8.306335 8.542868 8.202810 8.235115 8.266122 41 H 5.936957 6.333042 6.118747 6.072896 5.935523 42 H 4.305256 5.242188 5.253397 4.230484 2.932723 43 H 4.676236 5.872496 6.281185 5.509592 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096939 4.721640 3.025052 2.507421 1.400788 27 C 7.281525 5.973490 4.408037 3.778605 2.421870 28 C 7.448667 6.305939 5.209629 4.268497 2.793600 29 C 6.486125 5.516509 4.953224 3.763932 2.421399 30 C 5.124795 4.130413 3.771740 2.484810 1.400264 31 C 8.829764 7.726979 6.623923 5.706902 4.232016 32 H 6.321297 7.339922 9.052540 9.476326 10.909261 33 H 4.999068 6.449857 8.782965 8.594993 9.769457 34 H 2.969138 3.077013 4.280064 4.703063 6.054276 35 H 4.841391 5.243121 6.652493 6.263825 6.981021 36 H 1.085548 2.129266 4.483625 3.906541 4.937330 37 H 4.931063 3.482312 1.080016 2.211309 2.944224 38 H 6.291852 4.839875 2.725616 2.734130 2.161298 39 H 8.227170 6.869159 5.071900 4.655412 3.406644 40 H 6.949099 6.155188 5.896394 4.634514 3.406246 41 H 4.466437 3.729717 4.035392 2.673208 2.145416 42 H 2.752651 4.145292 6.481074 6.199359 7.341295 43 H 3.076892 4.101365 6.080546 6.111900 7.380181 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926641 13.249832 13.639900 12.770309 11.392976 33 H 11.046712 12.169663 12.156927 11.016221 9.767024 34 H 6.987725 8.268385 8.716389 7.998882 6.666686 35 H 8.113782 8.972424 8.842419 7.824489 6.827633 36 H 6.255976 7.319335 7.302889 6.216868 4.927146 37 H 2.915003 4.248629 5.283829 5.309258 4.310815 38 H 1.084743 2.134020 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395477 2.149288 1.083499 42 H 8.599507 9.712801 9.737417 8.652861 7.386916 43 H 8.469156 9.681051 9.932975 9.029752 7.719443 31 32 33 34 35 31 C 0.000000 32 H 15.055156 0.000000 33 H 13.448033 4.165316 0.000000 34 H 10.114836 5.563420 6.090539 0.000000 35 H 9.972408 8.010213 6.995581 4.185516 0.000000 36 H 8.621953 6.890947 4.865857 3.979688 5.081197 37 H 6.626601 9.742621 9.760793 4.969233 7.443505 38 H 4.587934 11.772315 11.255424 6.879438 8.490054 39 H 2.672046 14.060918 13.148009 9.054548 9.897429 40 H 2.673183 13.251719 11.202810 8.614154 7.985140 41 H 4.603185 10.767588 8.885527 6.259252 6.130279 42 H 11.044858 5.193440 2.568808 4.792211 6.214299 43 H 11.292380 4.797419 3.536015 4.764027 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605457 2.255825 0.000000 39 H 8.318929 4.703378 2.462612 0.000000 40 H 6.540198 6.331044 4.957273 4.297940 0.000000 41 H 4.123373 4.781261 4.293427 4.957438 2.486198 42 H 2.492684 7.489863 8.827398 10.679852 8.921205 43 H 3.226474 6.963454 8.497906 10.548397 9.471166 41 42 43 41 H 0.000000 42 H 6.571028 0.000000 43 H 7.095816 1.782417 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): 0.3255884 0.0636695 0.0617264 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 2864.6328665217 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000096 -0.000066 0.000044 Rot= 1.000000 0.000001 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2269 214. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1462. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2519 1761. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 5 cycles NFock= 5 Conv=0.18D-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 0.000001675 -0.000000366 0.000000054 2 9 -0.000000607 -0.000002203 0.000000387 3 9 -0.000001725 0.000001321 -0.000000127 4 8 0.000001031 0.000000854 0.000000047 5 1 0.000001273 0.000000925 -0.000000407 6 7 -0.000000771 0.000002500 -0.000000289 7 7 0.000000691 0.000001756 -0.000000454 8 7 -0.000000007 0.000002286 -0.000000259 9 7 0.000000240 -0.000000230 -0.000000040 10 7 -0.000000185 -0.000002127 0.000000299 11 6 0.000000326 0.000001813 -0.000000408 12 6 -0.000000717 0.000002491 -0.000000384 13 6 -0.000000082 0.000002064 -0.000000421 14 6 0.000000343 0.000000967 -0.000000164 15 6 -0.000000533 0.000000214 -0.000000055 16 6 -0.000000248 -0.000000729 0.000000129 17 6 -0.000000978 -0.000001232 0.000000293 18 6 -0.000001844 -0.000001392 0.000000294 19 6 -0.000002223 -0.000000077 0.000000112 20 6 -0.000001599 0.000000369 0.000000122 21 6 -0.000000021 0.000000560 -0.000000049 22 6 0.000000437 0.000000171 -0.000000110 23 6 0.000001542 -0.000000909 0.000000025 24 6 0.000000907 -0.000000745 0.000000099 25 6 0.000000623 -0.000001067 0.000000182 26 6 0.000001289 -0.000001449 0.000000189 27 6 0.000001136 -0.000001846 0.000000170 28 6 0.000000221 -0.000001589 0.000000177 29 6 -0.000000507 -0.000001090 0.000000090 30 6 -0.000000286 -0.000000773 0.000000158 31 6 -0.000000226 -0.000001796 0.000000529 32 1 0.000000710 0.000001764 -0.000000358 33 1 -0.000001398 0.000002882 -0.000000403 34 1 0.000000521 -0.000000884 0.000000114 35 1 -0.000002315 -0.000001769 0.000000410 36 1 -0.000000584 0.000001105 -0.000000162 37 1 0.000002282 -0.000001369 0.000000139 38 1 0.000002068 -0.000001646 0.000000173 39 1 0.000001624 -0.000002155 0.000000299 40 1 -0.000001223 -0.000000922 0.000000235 41 1 -0.000000824 -0.000000446 0.000000118 42 1 -0.000000646 0.000002301 -0.000000339 43 1 0.000000612 0.000002467 -0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002882 RMS 0.000001103 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 0.000000053 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= 2.86D-11 DEPred=-4.73D-11 R=-6.06D-01 Trust test=-6.06D-01 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-4.96843489D-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: 0.58978 0.41022 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 -0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 -0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 -0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 -0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 -0.00000 0.00000 2.53699 R12 2.74779 0.00000 -0.00000 0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 0.00000 2.45647 R14 2.60288 0.00000 -0.00000 0.00000 -0.00000 2.60288 R15 2.18766 -0.00000 -0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 0.00000 -0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 0.00000 -0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 0.00000 -0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 0.00000 -0.00000 0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 -0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 -0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 0.00000 -0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 -0.00000 -0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 -0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 -0.00000 0.00000 2.05637 R31 2.51083 0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 0.00000 -0.00000 0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 -0.00000 0.00000 2.05139 R34 2.58511 -0.00000 -0.00000 0.00000 -0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 0.00000 -0.00000 0.00000 -0.00000 2.78739 R37 2.64711 0.00000 -0.00000 0.00000 -0.00000 2.64711 R38 2.64612 0.00000 -0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 -0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 -0.00000 0.00000 2.71821 R45 2.62076 -0.00000 -0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 0.00000 2.04752 A1 1.55227 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 -0.00000 0.00000 1.87132 A3 1.79418 0.00000 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0.00000 0.00000 0.00000 0.01837 D91 0.00748 -0.00000 0.00000 0.00000 0.00000 0.00748 D92 -3.12393 0.00000 0.00000 0.00000 0.00000 -3.12393 D93 3.13492 0.00000 -0.00000 -0.00000 -0.00000 3.13491 D94 -0.00544 0.00000 -0.00000 -0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 -0.00000 -0.00000 -0.00000 -0.00599 D96 3.13684 0.00000 -0.00000 -0.00000 -0.00000 3.13684 D97 -0.00384 0.00000 -0.00000 0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 -0.00000 0.00000 -3.14051 D99 3.12770 -0.00000 -0.00000 -0.00000 -0.00000 3.12769 D100 -0.00897 -0.00000 -0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14007 -0.00000 0.00000 -0.00000 0.00000 -3.14007 D103 3.13534 -0.00000 -0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 -0.00000 -0.00000 -0.00000 -0.00336 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.967264D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582897 5.331199 7.264147 2 9 0 -1.125998 7.964936 3.820235 3 9 0 3.877102 9.621366 3.832059 4 8 0 3.100060 5.639929 4.899419 5 1 0 3.275068 5.388971 3.970576 6 7 0 5.296554 7.400558 0.961289 7 7 0 4.416007 5.999747 2.488748 8 7 0 4.967714 7.072053 3.097027 9 7 0 2.037252 7.549114 8.475043 10 7 0 -0.334711 9.377320 15.478911 11 6 0 4.635375 6.244802 1.209153 12 6 0 5.483611 7.895705 2.170855 13 6 0 4.926133 7.189508 4.545746 14 6 0 3.519084 6.945280 5.055737 15 6 0 2.407033 8.020743 4.910697 16 6 0 1.047496 7.532794 4.565277 17 6 0 0.103318 8.392322 4.139270 18 6 0 0.339765 9.824195 4.264411 19 6 0 1.628872 10.191347 4.201995 20 6 0 2.656133 9.361246 4.347052 21 6 0 3.043506 7.598253 6.287087 22 6 0 2.260655 6.935965 7.350812 23 6 0 0.956798 5.544705 8.846194 24 6 0 1.298778 6.773329 9.341067 25 6 0 0.947367 7.316158 10.666789 26 6 0 0.338627 6.517203 11.643167 27 6 0 0.005186 7.042987 12.881089 28 6 0 0.283814 8.385921 13.160682 29 6 0 0.896982 9.192531 12.196448 30 6 0 1.225045 8.656931 10.959982 31 6 0 -0.058810 8.935574 14.445024 32 1 0 4.306268 5.565860 0.436131 33 1 0 5.967387 8.828045 2.423263 34 1 0 0.817138 6.480083 4.671921 35 1 0 -0.478080 10.459478 4.598616 36 1 0 3.666291 8.391685 6.688360 37 1 0 0.375621 4.764110 9.314530 38 1 0 0.129831 5.471867 11.442310 39 1 0 -0.464964 6.421841 13.635078 40 1 0 1.111061 10.231536 12.420723 41 1 0 1.700003 9.271284 10.204365 42 1 0 5.297156 8.175387 4.815668 43 1 0 5.570576 6.422133 4.984043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112261 0.000000 3 F 5.953835 5.270191 0.000000 4 O 2.826489 4.942657 4.194626 0.000000 5 H 3.703295 5.101723 4.277242 0.977936 0.000000 6 N 7.602600 7.052749 3.897197 4.840792 4.145925 7 N 5.592665 6.028984 3.900131 2.769931 1.967384 8 N 5.643798 6.201097 2.868572 2.964410 2.541831 9 N 2.567461 5.643252 5.407087 4.190422 5.146711 10 N 9.355781 11.770542 12.387416 11.734197 12.703511 11 C 6.842167 6.555153 4.342326 4.042416 3.195049 12 C 6.908972 6.812648 2.884159 4.267892 3.794782 13 C 4.692574 6.144587 2.742945 2.420913 2.509735 14 C 3.351292 4.913548 2.964287 1.379840 1.912908 15 C 3.667639 3.697909 2.426223 2.479655 2.926353 16 C 3.523858 2.337929 3.592550 2.812046 3.148289 17 C 4.617845 1.340022 3.980751 4.139318 4.371335 18 C 5.543538 2.408859 3.569429 5.052776 5.326684 19 C 5.744557 3.562577 2.348675 4.833860 5.081962 20 C 5.089456 4.065924 1.350424 3.788189 4.037794 21 C 2.868373 4.858455 3.288621 2.400802 3.209482 22 C 1.744174 4.999317 4.712313 2.897177 3.853339 23 C 1.714776 5.954478 7.091466 4.492179 5.400952 24 C 2.544417 6.146466 6.716267 4.925185 5.887643 25 C 3.990229 7.182969 7.785298 6.380155 7.346531 26 C 4.704320 8.089457 9.119761 7.339840 8.292421 27 C 6.080249 9.177616 10.174710 8.674899 9.634581 28 C 6.766688 9.455620 10.072798 9.149873 10.118664 29 C 6.301425 8.704044 8.889771 8.409587 9.369490 30 C 4.984752 7.548659 7.666214 7.024842 7.983356 31 C 8.200714 10.722274 11.340051 10.581035 11.550204 32 H 7.354837 6.835001 5.306942 4.623998 3.686049 33 H 7.408499 7.280975 2.642603 4.951464 4.633572 34 H 2.936999 2.589582 4.465021 2.443225 2.779178 35 H 6.136117 2.692288 4.500850 6.010126 6.339605 36 H 3.746817 5.601276 3.116892 3.330628 4.068869 37 H 2.446052 6.533561 8.118546 5.261448 6.111881 38 H 4.425859 8.117174 9.443321 7.187484 8.107170 39 H 6.780264 9.957371 11.188819 9.467445 10.414281 40 H 7.129250 9.171167 9.043697 9.033769 9.976892 41 H 4.917608 7.102812 6.743042 6.579464 7.510880 42 H 5.280168 6.503237 2.252753 3.356008 3.545015 43 H 4.721292 6.969849 3.798686 2.592769 2.713650 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191558 6.625311 6.143147 0.000000 10 N 15.696498 14.238035 13.665321 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825895 15.431798 12 C 1.320307 2.198975 1.342515 7.193073 14.599739 13 C 3.609721 2.430432 1.454067 4.890228 12.328710 14 C 4.486779 2.878878 2.439497 3.775195 11.375812 15 C 4.932726 3.739818 3.278186 3.614379 11.002026 16 C 5.573214 4.243710 4.211431 4.033132 11.154379 17 C 6.168700 5.200762 5.147012 4.821829 11.390766 18 C 6.430737 5.864736 5.509536 5.078079 11.243648 19 C 5.634055 5.317222 4.700939 5.040547 11.475501 20 C 4.720117 4.224941 3.485165 4.550511 11.526651 21 C 5.786141 4.343542 3.762439 2.408758 9.953243 22 C 7.089325 5.400158 5.043944 1.299907 8.874803 23 C 9.189636 7.251917 7.174480 2.307117 7.768517 24 C 9.305713 7.567682 7.248335 1.377382 6.864560 25 C 10.635755 8.980242 8.574618 2.458834 5.389678 26 C 11.809482 10.034748 9.735133 3.739943 4.831830 27 C 13.046382 11.337744 10.970661 4.878391 3.509033 28 C 13.225872 11.690125 11.177761 5.072475 2.596079 29 C 12.198205 10.808184 10.191504 4.224913 3.510808 30 C 10.868741 9.434229 8.851298 2.839342 4.834512 31 C 14.589287 13.099450 12.550526 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585210 16.197256 33 H 2.150605 3.226506 2.129979 7.328415 14.507518 34 H 5.889078 4.236606 4.478617 4.134640 11.247745 35 H 7.478872 6.949304 6.586812 5.461117 10.934918 36 H 6.036508 4.890826 4.041386 2.560456 9.708412 37 H 10.047043 8.027628 8.066676 3.349926 7.732132 38 H 11.843423 9.940635 9.778009 4.093639 5.635823 39 H 13.956285 12.175496 11.873806 5.844466 3.485906 40 H 12.524034 11.290476 10.572958 4.860207 3.488904 41 H 10.093030 8.809675 8.125812 2.463770 5.654390 42 H 3.931488 3.305206 2.068721 4.940670 12.118882 43 H 4.149091 2.781715 2.084867 5.093284 12.399507 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066077 3.617350 1.516419 0.000000 15 C 4.671285 4.121614 2.677687 1.553806 0.000000 16 C 5.078914 5.054115 3.893848 2.587367 1.485177 17 C 5.808353 5.750551 4.987137 3.821165 2.457697 18 C 6.371728 5.878877 5.296744 4.361470 2.818461 19 C 5.794082 4.924887 4.472263 3.852107 2.412326 20 C 4.845207 3.857236 3.147828 2.661542 1.475362 21 C 5.491019 4.794367 2.596849 1.472674 1.574181 22 C 6.620949 6.175799 3.877815 2.617460 2.674383 23 C 8.505672 8.401154 6.079050 4.784818 4.870532 24 C 8.805694 8.377618 6.027106 4.829428 4.734178 25 C 10.207648 9.648537 7.301629 6.183460 5.979938 26 C 11.287378 10.867190 8.477652 7.327536 7.201742 27 C 12.582124 12.060240 9.680658 8.578646 8.381648 28 C 12.898043 12.167765 9.858989 8.844917 8.526644 29 C 11.974362 11.100966 8.875776 7.931917 7.532297 30 C 10.607893 9.796102 7.549425 6.561438 6.196425 31 C 14.299088 13.507590 11.220254 10.243110 9.890434 32 H 1.080202 3.134259 4.461995 4.884999 5.445667 33 H 3.149835 1.080281 2.876447 4.058191 4.417599 34 H 5.159947 5.480446 4.171696 2.768436 2.226750 35 H 7.443076 6.928832 6.316725 5.341897 3.790606 36 H 5.964054 4.894537 2.761019 2.186141 2.209845 37 H 9.275510 9.323655 7.023604 5.725048 5.841749 38 H 11.207803 10.977150 8.574229 7.378773 7.371864 39 H 13.433108 12.999470 10.595715 9.473738 9.323072 40 H 12.410244 11.385741 9.264123 8.416714 7.935215 41 H 9.934276 8.985833 6.838251 5.935294 5.485131 42 H 4.143919 2.666088 1.087416 2.175393 2.895817 43 H 3.893050 3.176950 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359607 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636848 3.726711 4.044287 3.615652 2.649894 22 C 3.096314 4.133894 4.643012 4.572932 3.880845 23 C 4.720907 5.567089 6.299802 6.603904 6.139707 24 C 4.842323 5.577540 5.999994 6.180766 5.786183 25 C 6.106177 6.669262 6.902889 7.108074 6.858669 26 C 7.185432 7.738211 8.085929 8.398518 8.166560 27 C 8.395180 8.845889 9.060586 9.374177 9.232098 28 C 8.671333 9.023220 9.011959 9.237252 9.179283 29 C 7.811027 8.135623 7.976635 8.089782 8.045874 30 C 6.495188 6.917399 6.853970 6.941751 6.802567 31 C 10.039975 10.321336 10.227091 10.456810 10.465235 32 H 5.615894 6.274306 6.965794 6.537990 5.694137 33 H 5.520075 6.125507 6.004354 4.883154 3.866480 34 H 1.082884 2.109482 3.402504 3.827953 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380941 4.358141 3.684002 2.728038 37 H 5.538269 6.326246 7.149088 7.560658 7.142145 38 H 7.237617 7.865377 8.396968 8.771703 8.476565 39 H 9.261913 9.714737 10.001650 10.371903 10.229798 40 H 8.306340 8.542876 8.202820 8.235122 8.266125 41 H 5.936954 6.333037 6.118743 6.072893 5.935520 42 H 4.305256 5.242188 5.253397 4.230485 2.932723 43 H 4.676236 5.872495 6.281185 5.509592 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096937 4.721638 3.025053 2.507420 1.400788 27 C 7.281523 5.973489 4.408038 3.778605 2.421870 28 C 7.448667 6.305939 5.209628 4.268497 2.793600 29 C 6.486127 5.516510 4.953223 3.763932 2.421399 30 C 5.124798 4.130415 3.771738 2.484810 1.400264 31 C 8.829764 7.726979 6.623922 5.706902 4.232016 32 H 6.321303 7.339927 9.052544 9.476331 10.909267 33 H 4.999060 6.449850 8.782959 8.594985 9.769448 34 H 2.969138 3.077016 4.280069 4.703073 6.054290 35 H 4.841396 5.243128 6.652502 6.263845 6.981051 36 H 1.085548 2.129266 4.483625 3.906539 4.937328 37 H 4.931064 3.482312 1.080016 2.211308 2.944223 38 H 6.291848 4.839871 2.725619 2.734130 2.161298 39 H 8.227167 6.869157 5.071901 4.655412 3.406643 40 H 6.949102 6.155190 5.896392 4.634514 3.406246 41 H 4.466442 3.729720 4.035390 2.673208 2.145416 42 H 2.752652 4.145293 6.481075 6.199357 7.341291 43 H 3.076891 4.101364 6.080545 6.111894 7.380172 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926646 13.249837 13.639907 12.770318 11.392985 33 H 11.046699 12.169651 12.156918 11.016216 9.767019 34 H 6.987748 8.268408 8.716405 7.998891 6.666691 35 H 8.113830 8.972475 8.842460 7.824513 6.827649 36 H 6.255969 7.319329 7.302886 6.216869 4.927149 37 H 2.915005 4.248629 5.283827 5.309255 4.310811 38 H 1.084743 2.134020 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599495 9.712790 9.737411 8.652862 7.386919 43 H 8.469135 9.681031 9.932962 9.029749 7.719443 31 32 33 34 35 31 C 0.000000 32 H 15.055164 0.000000 33 H 13.448024 4.165316 0.000000 34 H 10.114854 5.563429 6.090522 0.000000 35 H 9.972453 8.010228 6.995554 4.185516 0.000000 36 H 8.621951 6.890952 4.865851 3.979689 5.081202 37 H 6.626599 9.742625 9.760788 4.969237 7.443512 38 H 4.587934 11.772316 11.255408 6.879466 8.490110 39 H 2.672046 14.060922 13.147994 9.054576 9.897491 40 H 2.673183 13.251729 11.202808 8.614159 7.985154 41 H 4.603185 10.767598 8.885527 6.259249 6.130275 42 H 11.044852 5.193441 2.568808 4.792211 6.214301 43 H 11.292366 4.797414 3.536025 4.764027 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605447 2.255833 0.000000 39 H 8.318921 4.703380 2.462613 0.000000 40 H 6.540203 6.331039 4.957273 4.297940 0.000000 41 H 4.123382 4.781256 4.293427 4.957438 2.486198 42 H 2.492685 7.489865 8.827380 10.679837 8.921211 43 H 3.226473 6.963455 8.497877 10.548371 9.471169 41 42 43 41 H 0.000000 42 H 6.571039 0.000000 43 H 7.095827 1.782416 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): 0.3255876 0.0636695 0.0617263 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 2864.6322002041 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000040 0.000027 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2254 182. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2488 1744. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001613 -0.000000499 -0.000000053 2 9 -0.000000626 -0.000002218 0.000000396 3 9 -0.000001746 0.000001329 -0.000000136 4 8 0.000001129 0.000000733 -0.000000164 5 1 0.000001226 0.000000891 -0.000000232 6 7 -0.000000533 0.000002454 -0.000000352 7 7 0.000000557 0.000001718 -0.000000335 8 7 -0.000000075 0.000002121 -0.000000334 9 7 0.000000155 -0.000000159 0.000000131 10 7 -0.000000276 -0.000002089 0.000000385 11 6 0.000000297 0.000001992 -0.000000274 12 6 -0.000000796 0.000002562 -0.000000449 13 6 -0.000000003 0.000002048 -0.000000328 14 6 0.000000247 0.000001021 -0.000000203 15 6 -0.000000454 0.000000263 0.000000005 16 6 -0.000000272 -0.000000719 0.000000131 17 6 -0.000000946 -0.000001329 0.000000267 18 6 -0.000001732 -0.000001117 0.000000290 19 6 -0.000002196 -0.000000411 0.000000181 20 6 -0.000001718 0.000000584 -0.000000017 21 6 -0.000000047 0.000000661 -0.000000165 22 6 0.000000528 0.000000062 -0.000000006 23 6 0.000001705 -0.000000879 0.000000091 24 6 0.000000869 -0.000000696 0.000000027 25 6 0.000000630 -0.000001016 0.000000122 26 6 0.000001345 -0.000001465 0.000000115 27 6 0.000001089 -0.000001737 0.000000244 28 6 0.000000162 -0.000001560 0.000000288 29 6 -0.000000524 -0.000001112 0.000000224 30 6 -0.000000292 -0.000000871 0.000000128 31 6 -0.000000047 -0.000001899 0.000000248 32 1 0.000000669 0.000001778 -0.000000331 33 1 -0.000001398 0.000002879 -0.000000394 34 1 0.000000519 -0.000000917 0.000000116 35 1 -0.000002326 -0.000001784 0.000000436 36 1 -0.000000593 0.000001086 -0.000000138 37 1 0.000002298 -0.000001343 0.000000087 38 1 0.000002030 -0.000001609 0.000000163 39 1 0.000001607 -0.000002129 0.000000261 40 1 -0.000001220 -0.000000959 0.000000228 41 1 -0.000000805 -0.000000461 0.000000132 42 1 -0.000000654 0.000002313 -0.000000341 43 1 0.000000602 0.000002481 -0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002879 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 0.000000117 RMS 0.000000024 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= -6.46D-11 DEPred=-1.97D-11 R= 3.28D+00 Trust test= 3.28D+00 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-4.21724627D-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= 2.24700277D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 -0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 -0.00000 0.00000 -0.00000 -0.00000 2.60287 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 -0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 -0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 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2.09573 A7 2.27677 0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 -0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 -0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10532 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-5.535343D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582900 5.331199 7.264147 2 9 0 -1.126000 7.964935 3.820241 3 9 0 3.877099 9.621366 3.832053 4 8 0 3.100062 5.639930 4.899420 5 1 0 3.275070 5.388971 3.970577 6 7 0 5.296554 7.400556 0.961288 7 7 0 4.416007 5.999747 2.488749 8 7 0 4.967714 7.072053 3.097026 9 7 0 2.037253 7.549115 8.475043 10 7 0 -0.334714 9.377319 15.478909 11 6 0 4.635375 6.244801 1.209154 12 6 0 5.483611 7.895704 2.170853 13 6 0 4.926133 7.189510 4.545745 14 6 0 3.519085 6.945282 5.055737 15 6 0 2.407033 8.020743 4.910697 16 6 0 1.047496 7.532793 4.565279 17 6 0 0.103316 8.392321 4.139273 18 6 0 0.339763 9.824195 4.264414 19 6 0 1.628870 10.191347 4.201996 20 6 0 2.656132 9.361246 4.347050 21 6 0 3.043507 7.598255 6.287086 22 6 0 2.260657 6.935966 7.350812 23 6 0 0.956801 5.544705 8.846194 24 6 0 1.298780 6.773329 9.341067 25 6 0 0.947367 7.316158 10.666788 26 6 0 0.338622 6.517204 11.643164 27 6 0 0.005180 7.042989 12.881086 28 6 0 0.283813 8.385920 13.160681 29 6 0 0.896987 9.192529 12.196450 30 6 0 1.225050 8.656930 10.959984 31 6 0 -0.058813 8.935573 14.445023 32 1 0 4.306267 5.565858 0.436133 33 1 0 5.967387 8.828044 2.423260 34 1 0 0.817138 6.480082 4.671922 35 1 0 -0.478081 10.459477 4.598622 36 1 0 3.666292 8.391687 6.688359 37 1 0 0.375625 4.764109 9.314530 38 1 0 0.129822 5.471870 11.442305 39 1 0 -0.464975 6.421843 13.635072 40 1 0 1.111069 10.231533 12.420727 41 1 0 1.700012 9.271281 10.204369 42 1 0 5.297155 8.175390 4.815666 43 1 0 5.570577 6.422136 4.984044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112260 0.000000 3 F 5.953835 5.270190 0.000000 4 O 2.826487 4.942659 4.194626 0.000000 5 H 3.703294 5.101726 4.277241 0.977936 0.000000 6 N 7.602598 7.052754 3.897196 4.840792 4.145925 7 N 5.592663 6.028986 3.900130 2.769930 1.967383 8 N 5.643796 6.201099 2.868571 2.964410 2.541830 9 N 2.567461 5.643250 5.407090 4.190421 5.146711 10 N 9.355781 11.770536 12.387421 11.734196 12.703510 11 C 6.842165 6.555157 4.342324 4.042415 3.195048 12 C 6.908971 6.812652 2.884159 4.267892 3.794782 13 C 4.692573 6.144588 2.742945 2.420913 2.509735 14 C 3.351291 4.913548 2.964288 1.379840 1.912909 15 C 3.667639 3.697909 2.426223 2.479655 2.926353 16 C 3.523857 2.337929 3.592550 2.812047 3.148290 17 C 4.617843 1.340022 3.980750 4.139319 4.371337 18 C 5.543537 2.408859 3.569429 5.052777 5.326685 19 C 5.744556 3.562577 2.348675 4.833860 5.081963 20 C 5.089456 4.065924 1.350424 3.788189 4.037795 21 C 2.868373 4.858454 3.288623 2.400802 3.209482 22 C 1.744174 4.999315 4.712315 2.897176 3.853338 23 C 1.714776 5.954475 7.091467 4.492177 5.400950 24 C 2.544417 6.146462 6.716269 4.925184 5.887642 25 C 3.990229 7.182964 7.785301 6.380154 7.346530 26 C 4.704320 8.089448 9.119764 7.339839 8.292420 27 C 6.080249 9.177607 10.174713 8.674898 9.634580 28 C 6.766688 9.455614 10.072802 9.149872 10.118663 29 C 6.301425 8.704042 8.889775 8.409586 9.369489 30 C 4.984752 7.548658 7.666218 7.024841 7.983355 31 C 8.200714 10.722267 11.340055 10.581034 11.550203 32 H 7.354834 6.835005 5.306939 4.623997 3.686048 33 H 7.408498 7.280979 2.642605 4.951464 4.633572 34 H 2.936998 2.589582 4.465020 2.443226 2.779179 35 H 6.136114 2.692288 4.500851 6.010126 6.339607 36 H 3.746817 5.601275 3.116895 3.330628 4.068869 37 H 2.446052 6.533558 8.118547 5.261446 6.111879 38 H 4.425859 8.117162 9.443323 7.187483 8.107168 39 H 6.780264 9.957359 11.188822 9.467444 10.414280 40 H 7.129251 9.171167 9.043702 9.033768 9.976891 41 H 4.917608 7.102815 6.743047 6.579463 7.510879 42 H 5.280168 6.503237 2.252754 3.356008 3.545016 43 H 4.721291 6.969850 3.798686 2.592769 2.713650 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191559 6.625310 6.143147 0.000000 10 N 15.696500 14.238034 13.665322 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825895 15.431798 12 C 1.320307 2.198975 1.342515 7.193074 14.599741 13 C 3.609721 2.430432 1.454067 4.890228 12.328710 14 C 4.486779 2.878877 2.439497 3.775195 11.375812 15 C 4.932727 3.739817 3.278186 3.614379 11.002026 16 C 5.573216 4.243710 4.211432 4.033131 11.154376 17 C 6.168704 5.200763 5.147014 4.821827 11.390761 18 C 6.430742 5.864738 5.509538 5.078076 11.243643 19 C 5.634058 5.317223 4.700940 5.040546 11.475499 20 C 4.720119 4.224940 3.485166 4.550512 11.526652 21 C 5.786142 4.343541 3.762439 2.408759 9.953243 22 C 7.089325 5.400156 5.043944 1.299907 8.874803 23 C 9.189634 7.251915 7.174479 2.307117 7.768517 24 C 9.305713 7.567680 7.248335 1.377382 6.864560 25 C 10.635755 8.980241 8.574618 2.458834 5.389678 26 C 11.809483 10.034746 9.735133 3.739943 4.831830 27 C 13.046382 11.337743 10.970662 4.878391 3.509033 28 C 13.225873 11.690124 11.177761 5.072475 2.596079 29 C 12.198206 10.808183 10.191504 4.224913 3.510808 30 C 10.868742 9.434227 8.851298 2.839341 4.834512 31 C 14.589289 13.099449 12.550526 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585209 16.197255 33 H 2.150605 3.226506 2.129980 7.328417 14.507521 34 H 5.889079 4.236605 4.478617 4.134640 11.247743 35 H 7.478878 6.949306 6.586814 5.461113 10.934910 36 H 6.036509 4.890826 4.041387 2.560456 9.708413 37 H 10.047041 8.027625 8.066674 3.349925 7.732132 38 H 11.843423 9.940634 9.778010 4.093639 5.635823 39 H 13.956285 12.175494 11.873807 5.844466 3.485906 40 H 12.524036 11.290475 10.572957 4.860206 3.488904 41 H 10.093031 8.809674 8.125811 2.463769 5.654390 42 H 3.931488 3.305206 2.068721 4.940670 12.118884 43 H 4.149091 2.781715 2.084867 5.093284 12.399507 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066077 3.617350 1.516418 0.000000 15 C 4.671285 4.121615 2.677687 1.553806 0.000000 16 C 5.078915 5.054117 3.893848 2.587368 1.485177 17 C 5.808356 5.750555 4.987137 3.821165 2.457697 18 C 6.371731 5.878881 5.296744 4.361470 2.818461 19 C 5.794084 4.924891 4.472263 3.852107 2.412325 20 C 4.845207 3.857238 3.147828 2.661542 1.475363 21 C 5.491018 4.794367 2.596849 1.472674 1.574180 22 C 6.620948 6.175799 3.877814 2.617460 2.674383 23 C 8.505670 8.401153 6.079049 4.784817 4.870531 24 C 8.805692 8.377619 6.027106 4.829428 4.734178 25 C 10.207647 9.648538 7.301629 6.183460 5.979937 26 C 11.287376 10.867191 8.477653 7.327536 7.201740 27 C 12.582123 12.060241 9.680659 8.578646 8.381647 28 C 12.898043 12.167766 9.858989 8.844917 8.526644 29 C 11.974361 11.100967 8.875775 7.931917 7.532298 30 C 10.607892 9.796103 7.549424 6.561438 6.196426 31 C 14.299087 13.507591 11.220255 10.243110 9.890434 32 H 1.080202 3.134259 4.461995 4.884998 5.445666 33 H 3.149835 1.080281 2.876447 4.058191 4.417601 34 H 5.159947 5.480447 4.171696 2.768436 2.226750 35 H 7.443079 6.928836 6.316725 5.341896 3.790606 36 H 5.964054 4.894538 2.761019 2.186141 2.209845 37 H 9.275507 9.323654 7.023603 5.725047 5.841749 38 H 11.207802 10.977151 8.574231 7.378774 7.371862 39 H 13.433107 12.999471 10.595717 9.473738 9.323070 40 H 12.410244 11.385743 9.264122 8.416714 7.935217 41 H 9.934276 8.985834 6.838249 5.935294 5.485133 42 H 4.143918 2.666088 1.087416 2.175393 2.895817 43 H 3.893051 3.176949 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328674 0.000000 21 C 2.636848 3.726710 4.044285 3.615650 2.649894 22 C 3.096313 4.133893 4.643010 4.572931 3.880846 23 C 4.720906 5.567087 6.299799 6.603902 6.139707 24 C 4.842321 5.577537 5.999991 6.180764 5.786183 25 C 6.106175 6.669258 6.902885 7.108072 6.858669 26 C 7.185428 7.738204 8.085922 8.398514 8.166560 27 C 8.395176 8.845882 9.060579 9.374174 9.232098 28 C 8.671331 9.023216 9.011955 9.237250 9.179284 29 C 7.811027 8.135622 7.976634 8.089783 8.045877 30 C 6.495188 6.917399 6.853969 6.941751 6.802569 31 C 10.039973 10.321332 10.227086 10.456808 10.465236 32 H 5.615895 6.274308 6.965797 6.537992 5.694137 33 H 5.520077 6.125511 6.004358 4.883158 3.866483 34 H 1.082884 2.109482 3.402505 3.827953 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380940 4.358139 3.684001 2.728038 37 H 5.538267 6.326243 7.149085 7.560657 7.142145 38 H 7.237612 7.865368 8.396959 8.771698 8.476564 39 H 9.261907 9.714728 10.001641 10.371898 10.229797 40 H 8.306341 8.542877 8.202821 8.235124 8.266128 41 H 5.936957 6.333040 6.118746 6.072896 5.935524 42 H 4.305256 5.242188 5.253396 4.230484 2.932722 43 H 4.676236 5.872496 6.281185 5.509592 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096937 4.721638 3.025052 2.507420 1.400788 27 C 7.281524 5.973489 4.408037 3.778605 2.421870 28 C 7.448667 6.305939 5.209628 4.268497 2.793600 29 C 6.486127 5.516510 4.953223 3.763931 2.421399 30 C 5.124798 4.130414 3.771738 2.484810 1.400264 31 C 8.829764 7.726979 6.623922 5.706902 4.232016 32 H 6.321302 7.339925 9.052541 9.476329 10.909265 33 H 4.999061 6.449851 8.782959 8.594987 9.769450 34 H 2.969139 3.077016 4.280068 4.703072 6.054288 35 H 4.841393 5.243125 6.652498 6.263840 6.981045 36 H 1.085548 2.129266 4.483625 3.906539 4.937328 37 H 4.931063 3.482312 1.080016 2.211308 2.944223 38 H 6.291848 4.839872 2.725618 2.734130 2.161298 39 H 8.227167 6.869157 5.071900 4.655412 3.406643 40 H 6.949102 6.155189 5.896392 4.634514 3.406246 41 H 4.466442 3.729720 4.035390 2.673208 2.145416 42 H 2.752652 4.145293 6.481075 6.199357 7.341292 43 H 3.076891 4.101363 6.080544 6.111893 7.380171 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926643 13.249835 13.639906 12.770317 11.392984 33 H 11.046701 12.169654 12.156921 11.016218 9.767021 34 H 6.987744 8.268405 8.716404 7.998892 6.666692 35 H 8.113820 8.972466 8.842453 7.824510 6.827647 36 H 6.255970 7.319330 7.302887 6.216869 4.927149 37 H 2.915004 4.248629 5.283827 5.309255 4.310812 38 H 1.084743 2.134020 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599497 9.712792 9.737413 8.652862 7.386918 43 H 8.469137 9.681032 9.932962 9.029747 7.719441 31 32 33 34 35 31 C 0.000000 32 H 15.055162 0.000000 33 H 13.448027 4.165316 0.000000 34 H 10.114852 5.563429 6.090523 0.000000 35 H 9.972445 8.010232 6.995558 4.185516 0.000000 36 H 8.621952 6.890952 4.865852 3.979689 5.081199 37 H 6.626599 9.742622 9.760787 4.969236 7.443508 38 H 4.587934 11.772313 11.255410 6.879461 8.490098 39 H 2.672046 14.060920 13.147997 9.054572 9.897479 40 H 2.673183 13.251729 11.202810 8.614160 7.985153 41 H 4.603185 10.767598 8.885528 6.259252 6.130277 42 H 11.044853 5.193441 2.568809 4.792211 6.214299 43 H 11.292366 4.797414 3.536024 4.764028 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605449 2.255831 0.000000 39 H 8.318922 4.703379 2.462612 0.000000 40 H 6.540202 6.331040 4.957273 4.297940 0.000000 41 H 4.123381 4.781257 4.293427 4.957438 2.486198 42 H 2.492685 7.489864 8.827383 10.679840 8.921210 43 H 3.226472 6.963454 8.497880 10.548373 9.471166 41 42 43 41 H 0.000000 42 H 6.571038 0.000000 43 H 7.095823 1.782416 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): 0.3255877 0.0636695 0.0617263 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 2864.6323024485 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1145. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 2413 1999. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2658. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2476 1669. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001569 -0.000000532 -0.000000004 2 9 -0.000000555 -0.000002207 0.000000391 3 9 -0.000001665 0.000001338 -0.000000110 4 8 0.000001105 0.000000760 -0.000000155 5 1 0.000001235 0.000000911 -0.000000266 6 7 -0.000000638 0.000002464 -0.000000373 7 7 0.000000667 0.000001733 -0.000000393 8 7 -0.000000081 0.000002126 -0.000000276 9 7 0.000000168 -0.000000190 0.000000157 10 7 -0.000000222 -0.000002090 0.000000404 11 6 0.000000297 0.000001962 -0.000000355 12 6 -0.000000769 0.000002561 -0.000000410 13 6 -0.000000009 0.000002050 -0.000000363 14 6 0.000000301 0.000000972 -0.000000201 15 6 -0.000000448 0.000000235 0.000000025 16 6 -0.000000276 -0.000000760 0.000000150 17 6 -0.000001036 -0.000001219 0.000000211 18 6 -0.000001746 -0.000001169 0.000000275 19 6 -0.000002214 -0.000000437 0.000000199 20 6 -0.000001774 0.000000632 -0.000000003 21 6 -0.000000034 0.000000657 -0.000000130 22 6 0.000000476 0.000000106 -0.000000028 23 6 0.000001647 -0.000000860 0.000000095 24 6 0.000000925 -0.000000711 -0.000000018 25 6 0.000000626 -0.000001029 0.000000133 26 6 0.000001368 -0.000001479 0.000000202 27 6 0.000001186 -0.000001635 0.000000300 28 6 0.000000143 -0.000001529 0.000000361 29 6 -0.000000648 -0.000001160 0.000000289 30 6 -0.000000357 -0.000000798 0.000000148 31 6 -0.000000040 -0.000001986 0.000000035 32 1 0.000000689 0.000001767 -0.000000336 33 1 -0.000001409 0.000002890 -0.000000386 34 1 0.000000519 -0.000000930 0.000000124 35 1 -0.000002313 -0.000001802 0.000000404 36 1 -0.000000567 0.000001104 -0.000000127 37 1 0.000002291 -0.000001348 0.000000082 38 1 0.000002081 -0.000001632 0.000000180 39 1 0.000001682 -0.000002142 0.000000255 40 1 -0.000001267 -0.000000973 0.000000183 41 1 -0.000000858 -0.000000443 0.000000102 42 1 -0.000000653 0.000002321 -0.000000334 43 1 0.000000601 0.000002475 -0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002890 RMS 0.000001105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000418 RMS 0.000000084 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 Trust test= 0.00D+00 RLast= 1.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.75596383D-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= 2.24700278D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60287 -0.00000 0.00000 -0.00000 -0.00000 2.60287 R15 2.18766 0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 -0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 -0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 -0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 -0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 -0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 -0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 -0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 -0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 0.00000 0.00000 -0.00000 -0.00000 2.09573 A7 2.27677 -0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 -0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90258 -0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 -0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11907 A25 2.10532 -0.00000 0.00000 0.00000 0.00000 2.10533 A26 2.03695 0.00000 0.00000 -0.00000 -0.00000 2.03695 A27 2.14564 -0.00000 0.00000 -0.00000 -0.00000 2.14564 A28 1.94359 -0.00000 0.00000 0.00000 0.00000 1.94359 A29 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A30 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A31 2.10126 -0.00000 0.00000 -0.00000 -0.00000 2.10126 A32 2.08428 0.00000 0.00000 0.00000 0.00000 2.08429 A33 2.09755 0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11204 -0.00000 0.00000 -0.00000 -0.00000 2.11203 A35 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A36 2.07906 0.00000 0.00000 -0.00000 -0.00000 2.07906 A37 2.00525 0.00000 0.00000 0.00001 0.00001 2.00526 A38 2.06947 -0.00000 0.00000 -0.00000 -0.00000 2.06946 A39 2.18534 -0.00000 0.00000 -0.00000 -0.00000 2.18534 A40 2.17335 0.00000 0.00000 -0.00001 -0.00001 2.17334 A41 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 A42 2.13774 0.00000 0.00000 -0.00000 -0.00000 2.13774 A43 2.07011 0.00000 0.00000 0.00001 0.00001 2.07011 A44 2.18258 0.00000 0.00000 0.00000 0.00000 2.18258 A45 2.03519 -0.00000 0.00000 -0.00000 -0.00000 2.03519 A46 2.13598 0.00000 0.00000 0.00000 0.00000 2.13598 A47 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A48 1.94494 -0.00000 0.00000 -0.00000 -0.00000 1.94494 A49 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A50 2.19265 0.00000 0.00000 0.00000 0.00000 2.19265 A51 2.09703 -0.00000 0.00000 -0.00000 -0.00000 2.09703 A52 1.93297 0.00000 0.00000 -0.00000 -0.00000 1.93296 A53 2.10199 -0.00000 0.00000 0.00000 0.00000 2.10199 A54 2.24822 0.00000 0.00000 -0.00000 -0.00000 2.24822 A55 1.99592 0.00000 0.00000 0.00000 0.00000 1.99592 A56 2.07780 -0.00000 0.00000 0.00000 0.00000 2.07780 A57 2.20944 0.00000 0.00000 -0.00000 -0.00000 2.20944 A58 2.11776 0.00000 0.00000 -0.00000 -0.00000 2.11776 A59 2.08670 -0.00000 0.00000 -0.00000 -0.00000 2.08670 A60 2.07872 -0.00000 0.00000 0.00000 0.00000 2.07872 A61 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A62 2.09928 0.00000 0.00000 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0.00000 0.00000 -0.00001 -0.00001 1.17345 D78 -1.98083 0.00000 0.00000 -0.00002 -0.00002 -1.98085 D79 -2.75550 0.00000 0.00000 -0.00001 -0.00001 -2.75552 D80 0.37339 0.00000 0.00000 -0.00002 -0.00002 0.37337 D81 0.01167 -0.00000 0.00000 0.00000 0.00000 0.01168 D82 -3.13821 0.00000 0.00000 0.00000 0.00000 -3.13820 D83 -3.12472 -0.00000 0.00000 0.00001 0.00001 -3.12470 D84 0.00859 0.00000 0.00000 0.00001 0.00001 0.00860 D85 -3.00737 0.00000 0.00000 0.00011 0.00011 -3.00726 D86 0.13492 0.00000 0.00000 0.00011 0.00011 0.13503 D87 0.14286 0.00000 0.00000 0.00011 0.00011 0.14297 D88 -2.99803 0.00000 0.00000 0.00011 0.00011 -2.99792 D89 -3.13341 -0.00000 0.00000 0.00000 0.00000 -3.13341 D90 0.01836 -0.00000 0.00000 0.00001 0.00001 0.01838 D91 0.00748 -0.00000 0.00000 0.00000 0.00000 0.00749 D92 -3.12393 0.00000 0.00000 0.00001 0.00001 -3.12391 D93 3.13491 0.00000 0.00000 -0.00000 -0.00000 3.13491 D94 -0.00544 0.00000 0.00000 -0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 0.00000 -0.00000 -0.00000 -0.00599 D96 3.13684 0.00000 0.00000 -0.00000 -0.00000 3.13683 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14050 D99 3.12770 -0.00000 0.00000 -0.00001 -0.00001 3.12768 D100 -0.00897 -0.00000 0.00000 -0.00001 -0.00001 -0.00898 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14006 D103 3.13534 -0.00000 0.00000 -0.00001 -0.00001 3.13534 D104 -0.00336 0.00000 0.00000 -0.00000 -0.00000 -0.00337 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000386 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-9.017337D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582835 5.331219 7.264131 2 9 0 -1.125976 7.964982 3.820160 3 9 0 3.877146 9.621369 3.832106 4 8 0 3.100029 5.639933 4.899417 5 1 0 3.275054 5.388969 3.970578 6 7 0 5.296549 7.400549 0.961305 7 7 0 4.416024 5.999720 2.488762 8 7 0 4.967716 7.072033 3.097043 9 7 0 2.037236 7.549116 8.475045 10 7 0 -0.334664 9.377293 15.478939 11 6 0 4.635388 6.244782 1.209167 12 6 0 5.483599 7.895696 2.170872 13 6 0 4.926128 7.189484 4.545762 14 6 0 3.519071 6.945277 5.055742 15 6 0 2.407033 8.020755 4.910693 16 6 0 1.047498 7.532819 4.565250 17 6 0 0.103338 8.392356 4.139219 18 6 0 0.339798 9.824226 4.264360 19 6 0 1.628909 10.191371 4.201973 20 6 0 2.656157 9.361256 4.347057 21 6 0 3.043489 7.598253 6.287088 22 6 0 2.260624 6.935973 7.350807 23 6 0 0.956745 5.544724 8.846182 24 6 0 1.298753 6.773336 9.341064 25 6 0 0.947358 7.316158 10.666793 26 6 0 0.338724 6.517169 11.643210 27 6 0 0.005295 7.042947 12.881138 28 6 0 0.283831 8.385906 13.160698 29 6 0 0.896896 9.192549 12.196426 30 6 0 1.224948 8.656956 10.959955 31 6 0 -0.058778 8.935552 14.445047 32 1 0 4.306292 5.565837 0.436143 33 1 0 5.967361 8.828043 2.423281 34 1 0 0.817125 6.480111 4.671893 35 1 0 -0.478050 10.459518 4.598542 36 1 0 3.666279 8.391678 6.688366 37 1 0 0.375549 4.764140 9.314512 38 1 0 0.130010 5.471812 11.442380 39 1 0 -0.464770 6.421775 13.635158 40 1 0 1.110905 10.231574 12.420677 41 1 0 1.699827 9.271333 10.204309 42 1 0 5.297168 8.175354 4.815691 43 1 0 5.570553 6.422094 4.984058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112270 0.000000 3 F 5.953826 5.270198 0.000000 4 O 2.826492 4.942648 4.194627 0.000000 5 H 3.703301 5.101719 4.277254 0.977936 0.000000 6 N 7.602592 7.052692 3.897210 4.840784 4.145916 7 N 5.592674 6.028983 3.900167 2.769936 1.967386 8 N 5.643800 6.201075 2.868584 2.964408 2.541825 9 N 2.567461 5.643298 5.407068 4.190420 5.146713 10 N 9.355778 11.770639 12.387398 11.734192 12.703511 11 C 6.842168 6.555127 4.342359 4.042414 3.195045 12 C 6.908964 6.812594 2.884153 4.267883 3.794772 13 C 4.692578 6.144579 2.742942 2.420912 2.509728 14 C 3.351294 4.913545 2.964283 1.379839 1.912909 15 C 3.667639 3.697908 2.426221 2.479654 2.926359 16 C 3.523859 2.337929 3.592555 2.812040 3.148291 17 C 4.617851 1.340022 3.980756 4.139311 4.371334 18 C 5.543544 2.408858 3.569430 5.052770 5.326683 19 C 5.744563 3.562580 2.348675 4.833861 5.081969 20 C 5.089454 4.065923 1.350425 3.788188 4.037802 21 C 2.868373 4.858463 3.288604 2.400801 3.209483 22 C 1.744174 4.999339 4.712298 2.897177 3.853341 23 C 1.714776 5.954517 7.091455 4.492180 5.400956 24 C 2.544416 6.146521 6.716251 4.925183 5.887645 25 C 3.990228 7.183041 7.785281 6.380153 7.346532 26 C 4.704319 8.089599 9.119749 7.339829 8.292416 27 C 6.080248 9.177759 10.174698 8.674889 9.634576 28 C 6.766685 9.455707 10.072781 9.149870 10.118664 29 C 6.301422 8.704066 8.889748 8.409591 9.369496 30 C 4.984749 7.548665 7.666190 7.024847 7.983362 31 C 8.200711 10.722366 11.340033 10.581031 11.550203 32 H 7.354841 6.834983 5.306984 4.624000 3.686049 33 H 7.408486 7.280904 2.642565 4.951453 4.633560 34 H 2.936999 2.589581 4.465028 2.443219 2.779182 35 H 6.136128 2.692285 4.500850 6.010123 6.339606 36 H 3.746819 5.601284 3.116861 3.330627 4.068869 37 H 2.446054 6.533596 8.118536 5.261451 6.111888 38 H 4.425859 8.117366 9.443311 7.187464 8.107157 39 H 6.780264 9.957553 11.188810 9.467430 10.414273 40 H 7.129247 9.171149 9.043671 9.033778 9.976901 41 H 4.917604 7.102751 6.743011 6.579476 7.510892 42 H 5.280173 6.503239 2.252745 3.356007 3.545011 43 H 4.721296 6.969840 3.798682 2.592765 2.713634 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350639 0.000000 9 N 8.191549 6.625318 6.143144 0.000000 10 N 15.696489 14.238039 13.665314 7.617262 0.000000 11 C 1.354388 1.321188 2.087788 7.825897 15.431800 12 C 1.320307 2.198976 1.342515 7.193061 14.599725 13 C 3.609721 2.430430 1.454067 4.890224 12.328699 14 C 4.486771 2.878887 2.439496 3.775194 11.375808 15 C 4.932709 3.739836 3.278184 3.614388 11.002042 16 C 5.573181 4.243720 4.211421 4.033155 11.154419 17 C 6.168651 5.200767 5.146995 4.821868 11.390839 18 C 6.430689 5.864743 5.509521 5.078119 11.243729 19 C 5.634021 5.317239 4.700933 5.040574 11.475553 20 C 4.720102 4.224964 3.485166 4.550516 11.526667 21 C 5.786132 4.343551 3.762438 2.408758 9.953243 22 C 7.089316 5.400166 5.043943 1.299907 8.874802 23 C 9.189628 7.251925 7.174480 2.307117 7.768513 24 C 9.305704 7.567688 7.248332 1.377382 6.864558 25 C 10.635745 8.980248 8.574613 2.458834 5.389676 26 C 11.809465 10.034742 9.735112 3.739937 4.831830 27 C 13.046366 11.337740 10.970642 4.878386 3.509033 28 C 13.225863 11.690130 11.177755 5.072475 2.596079 29 C 12.198203 10.808199 10.191513 4.224918 3.510806 30 C 10.868739 9.434245 8.851310 2.839349 4.834511 31 C 14.589278 13.099455 12.550520 6.477377 1.157662 32 H 2.150017 2.100842 3.128338 8.585217 16.197265 33 H 2.150605 3.226506 2.129980 7.328395 14.507494 34 H 5.889050 4.236615 4.478608 4.134659 11.247779 35 H 7.478822 6.949311 6.586799 5.461170 10.935027 36 H 6.036500 4.890834 4.041386 2.560452 9.708407 37 H 10.047037 8.027637 8.066678 3.349926 7.732125 38 H 11.843398 9.940617 9.777973 4.093627 5.635825 39 H 13.956265 12.175485 11.873778 5.844459 3.485907 40 H 12.524038 11.290498 10.572977 4.860215 3.488901 41 H 10.093035 8.809701 8.125838 2.463784 5.654389 42 H 3.931490 3.305208 2.068721 4.940667 12.118871 43 H 4.149096 2.781698 2.084865 5.093279 12.399488 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539608 0.000000 14 C 4.066079 3.617339 1.516419 0.000000 15 C 4.671289 4.121591 2.677690 1.553808 0.000000 16 C 5.078907 5.054080 3.893845 2.587366 1.485176 17 C 5.808336 5.750502 4.987132 3.821163 2.457697 18 C 6.371713 5.878828 5.296742 4.361469 2.818460 19 C 5.794081 4.924848 4.472267 3.852111 2.412330 20 C 4.845217 3.857211 3.147832 2.661543 1.475362 21 C 5.491020 4.794355 2.596851 1.472674 1.574182 22 C 6.620951 6.175788 3.877816 2.617460 2.674387 23 C 8.505674 8.401145 6.079050 4.784819 4.870538 24 C 8.805694 8.377606 6.027102 4.829427 4.734187 25 C 10.207649 9.648524 7.301622 6.183458 5.979950 26 C 11.287372 10.867164 8.477621 7.327525 7.201768 27 C 12.582120 12.060216 9.680629 8.578636 8.381674 28 C 12.898045 12.167751 9.858980 8.844914 8.526659 29 C 11.974369 11.100964 8.875790 7.931923 7.532299 30 C 10.607900 9.796101 7.549443 6.561446 6.196423 31 C 14.299089 13.507576 11.220245 10.243107 9.890449 32 H 1.080202 3.134259 4.461994 4.885004 5.445677 33 H 3.149835 1.080281 2.876450 4.058174 4.417563 34 H 5.159941 5.480417 4.171693 2.768435 2.226750 35 H 7.443058 6.928782 6.316728 5.341900 3.790608 36 H 5.964055 4.894527 2.761022 2.186140 2.209843 37 H 9.275513 9.323648 7.023606 5.725051 5.841754 38 H 11.207790 10.977112 8.574175 7.378752 7.371898 39 H 13.433100 12.999438 10.595673 9.473723 9.323105 40 H 12.410256 11.385749 9.264153 8.416726 7.935209 41 H 9.934289 8.985845 6.838294 5.935312 5.485112 42 H 4.143921 2.666090 1.087416 2.175394 2.895825 43 H 3.893042 3.176961 1.093744 2.118358 3.545273 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456649 0.000000 19 C 2.745525 2.359610 1.341825 0.000000 20 C 2.445113 2.738403 2.363620 1.328675 0.000000 21 C 2.636852 3.726719 4.044296 3.615661 2.649892 22 C 3.096325 4.133913 4.643031 4.572946 3.880845 23 C 4.720925 5.567119 6.299830 6.603923 6.139710 24 C 4.842349 5.577584 6.000038 6.180795 5.786189 25 C 6.106210 6.669318 6.902948 7.108112 6.858679 26 C 7.185500 7.738321 8.086040 8.398591 8.166588 27 C 8.395246 8.845998 9.060699 9.374252 9.232127 28 C 8.671371 9.023287 9.012033 9.237299 9.179298 29 C 7.811033 8.135640 7.976657 8.089794 8.045872 30 C 6.495184 6.917403 6.853977 6.941753 6.802559 31 C 10.040014 10.321407 10.227169 10.456861 10.465251 32 H 5.615896 6.274297 6.965788 6.537998 5.694155 33 H 5.520026 6.125441 6.004283 4.883090 3.866433 34 H 1.082884 2.109482 3.402503 3.827958 3.433446 35 H 3.300602 2.195939 1.088186 2.160659 3.330567 36 H 3.478976 4.380948 4.358151 3.684009 2.728031 37 H 5.538284 6.326272 7.149111 7.560675 7.142147 38 H 7.237710 7.865523 8.397112 8.771797 8.476603 39 H 9.261997 9.714875 10.001793 10.371997 10.229836 40 H 8.306325 8.542861 8.202807 8.235110 8.266111 41 H 5.936914 6.332985 6.118689 6.072852 5.935490 42 H 4.305260 5.242192 5.253405 4.230496 2.932733 43 H 4.676232 5.872490 6.281184 5.509598 4.187858 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863657 3.586778 2.540215 1.475023 0.000000 26 C 6.096929 4.721633 3.025056 2.507419 1.400788 27 C 7.281517 5.973485 4.408039 3.778604 2.421869 28 C 7.448667 6.305938 5.209624 4.268496 2.793598 29 C 6.486133 5.516513 4.953216 3.763931 2.421398 30 C 5.124806 4.130419 3.771732 2.484810 1.400264 31 C 8.829764 7.726978 6.623918 5.706900 4.232015 32 H 6.321308 7.339932 9.052550 9.476337 10.909274 33 H 4.999041 6.449832 8.782944 8.594966 9.769427 34 H 2.969140 3.077024 4.280085 4.703095 6.054318 35 H 4.841411 5.243154 6.652540 6.263903 6.981130 36 H 1.085548 2.129266 4.483625 3.906536 4.937323 37 H 4.931065 3.482313 1.080016 2.211308 2.944219 38 H 6.291832 4.839861 2.725629 2.734127 2.161297 39 H 8.227157 6.869152 5.071905 4.655411 3.406643 40 H 6.949114 6.155195 5.896384 4.634513 3.406245 41 H 4.466458 3.729728 4.035381 2.673208 2.145417 42 H 2.752657 4.145295 6.481075 6.199352 7.341284 43 H 3.076896 4.101366 6.080543 6.111886 7.380160 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722482 2.455986 1.438417 2.456757 3.724437 32 H 11.926650 13.249843 13.639915 12.770328 11.392994 33 H 11.046663 12.169617 12.156896 11.016208 9.767013 34 H 6.987811 8.268468 8.716437 7.998893 6.666685 35 H 8.113974 8.972624 8.842559 7.824547 6.827665 36 H 6.255948 7.319311 7.302882 6.216881 4.927164 37 H 2.915013 4.248632 5.283820 5.309242 4.310798 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395477 2.149288 1.083500 42 H 8.599462 9.712759 9.737403 8.652879 7.386940 43 H 8.469083 9.680983 9.932947 9.029770 7.719471 31 32 33 34 35 31 C 0.000000 32 H 15.055172 0.000000 33 H 13.448002 4.165316 0.000000 34 H 10.114886 5.563431 6.090482 0.000000 35 H 9.972558 8.010219 6.995484 4.185515 0.000000 36 H 8.621946 6.890957 4.865833 3.979690 5.081220 37 H 6.626591 9.742633 9.760775 4.969251 7.443544 38 H 4.587935 11.772315 11.255358 6.879555 8.490292 39 H 2.672045 14.060926 13.147951 9.054655 9.897675 40 H 2.673182 13.251742 11.202811 8.614141 7.985145 41 H 4.603184 10.767610 8.885535 6.259210 6.130216 42 H 11.044842 5.193444 2.568811 4.792213 6.214314 43 H 11.292349 4.797402 3.536047 4.764021 7.282515 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605412 2.255861 0.000000 39 H 8.318895 4.703389 2.462614 0.000000 40 H 6.540226 6.331023 4.957273 4.297940 0.000000 41 H 4.123419 4.781239 4.293426 4.957438 2.486198 42 H 2.492690 7.489866 8.827324 10.679792 8.921247 43 H 3.226482 6.963455 8.497791 10.548301 9.471214 41 42 43 41 H 0.000000 42 H 6.571090 0.000000 43 H 7.095893 1.782416 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): 0.3255865 0.0636694 0.0617262 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 2864.6312912929 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000111 0.000082 -0.000054 Rot= 1.000000 -0.000002 0.000001 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2277. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2231 2147. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2277. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1751 1296. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 5 cycles NFock= 5 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 0.000001666 -0.000000432 -0.000000188 2 9 -0.000000695 -0.000002210 0.000000439 3 9 -0.000002044 0.000001308 -0.000000160 4 8 0.000001368 0.000000542 -0.000000528 5 1 0.000001076 0.000000924 0.000000097 6 7 -0.000000344 0.000002388 -0.000000546 7 7 0.000000667 0.000001839 -0.000000106 8 7 -0.000000189 0.000001971 -0.000000455 9 7 0.000000173 -0.000000009 0.000000074 10 7 -0.000000382 -0.000002089 0.000000483 11 6 0.000000211 0.000002249 -0.000000381 12 6 -0.000000896 0.000002487 -0.000000353 13 6 0.000000121 0.000002089 -0.000000226 14 6 0.000000020 0.000000981 -0.000000195 15 6 -0.000000617 0.000000443 0.000000177 16 6 -0.000000250 -0.000000616 0.000000116 17 6 -0.000000615 -0.000001805 0.000000275 18 6 -0.000002169 -0.000000649 0.000000238 19 6 -0.000002021 -0.000000675 0.000000280 20 6 -0.000001214 0.000000524 -0.000000108 21 6 -0.000000206 0.000000820 -0.000000278 22 6 0.000000595 -0.000000208 0.000000035 23 6 0.000001801 -0.000000955 0.000000096 24 6 0.000000852 -0.000000621 0.000000119 25 6 0.000000646 -0.000000952 0.000000041 26 6 0.000001359 -0.000001551 0.000000062 27 6 0.000000948 -0.000002106 0.000000184 28 6 0.000000127 -0.000001635 0.000000237 29 6 -0.000000318 -0.000000883 0.000000011 30 6 -0.000000242 -0.000000919 0.000000069 31 6 -0.000000004 -0.000001684 0.000000581 32 1 0.000000658 0.000001756 -0.000000245 33 1 -0.000001405 0.000002817 -0.000000380 34 1 0.000000547 -0.000000758 0.000000111 35 1 -0.000002296 -0.000001815 0.000000461 36 1 -0.000000617 0.000000982 -0.000000115 37 1 0.000002280 -0.000001341 0.000000043 38 1 0.000002012 -0.000001544 0.000000151 39 1 0.000001597 -0.000002101 0.000000301 40 1 -0.000001248 -0.000000934 0.000000259 41 1 -0.000000819 -0.000000475 0.000000147 42 1 -0.000000747 0.000002282 -0.000000352 43 1 0.000000615 0.000002568 -0.000000475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002817 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 0.000000436 RMS 0.000000092 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= -6.05D-11 DEPred=-9.02D-11 R= 6.71D-01 Trust test= 6.71D-01 RLast= 2.58D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52126 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-9.81679460D-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: 0.64634 0.35366 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 -0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 -0.00000 -0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 -0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 -0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 -0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 0.00000 -0.00000 0.00000 2.74779 R13 2.45647 0.00000 -0.00000 0.00000 -0.00000 2.45647 R14 2.60287 -0.00000 0.00000 -0.00000 0.00000 2.60287 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 -0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 -0.00000 -0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 -0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 -0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 0.00000 -0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 -0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 -0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 -0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 -0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 -0.00000 -0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 -0.00000 -0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 0.00000 -0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 -0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 -0.00000 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A3 1.79418 -0.00000 -0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 -0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 -0.00000 0.00000 0.00000 1.91066 A6 2.09573 -0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 0.00000 -0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 0.00000 0.00000 -0.00000 0.00000 2.15810 A11 2.12460 -0.00000 -0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 -0.00000 0.00000 0.00000 2.21575 A14 2.14170 -0.00000 -0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 0.00000 1.92687 A16 1.88682 0.00000 -0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 0.00000 -0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 -0.00000 -0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 0.00000 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0.00000 2.11776 A59 2.08670 0.00000 0.00000 0.00000 0.00000 2.08670 A60 2.07872 0.00000 -0.00000 0.00000 -0.00000 2.07872 A61 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A62 2.09928 -0.00000 0.00000 -0.00000 0.00000 2.09928 A63 2.07689 -0.00000 -0.00000 -0.00000 -0.00000 2.07689 A64 2.08816 -0.00000 0.00000 -0.00000 -0.00000 2.08816 A65 2.10397 0.00000 0.00000 0.00000 0.00000 2.10397 A66 2.09104 -0.00000 -0.00000 -0.00000 -0.00000 2.09104 A67 2.09769 -0.00000 -0.00000 -0.00000 -0.00000 2.09769 A68 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A69 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A70 2.08934 -0.00000 0.00000 -0.00000 0.00000 2.08934 A71 2.09044 -0.00000 -0.00000 -0.00000 -0.00000 2.09044 A72 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A73 2.10547 0.00000 0.00000 0.00000 0.00000 2.10547 A74 2.07582 -0.00000 -0.00000 -0.00000 -0.00000 2.07582 A75 2.10190 -0.00000 -0.00000 -0.00000 -0.00000 2.10190 A76 3.14101 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 A77 3.14171 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0.00749 0.00000 -0.00000 -0.00000 -0.00000 0.00748 D92 -3.12391 -0.00000 -0.00000 0.00000 -0.00000 -3.12392 D93 3.13491 -0.00000 0.00000 0.00000 0.00000 3.13491 D94 -0.00544 -0.00000 0.00000 0.00000 0.00000 -0.00544 D95 -0.00599 0.00000 0.00000 0.00000 0.00000 -0.00599 D96 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D97 -0.00384 -0.00000 0.00000 -0.00000 0.00000 -0.00384 D98 -3.14050 -0.00000 -0.00000 0.00000 -0.00000 -3.14051 D99 3.12768 0.00000 0.00000 -0.00000 0.00000 3.12769 D100 -0.00898 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14006 -0.00000 -0.00000 0.00000 -0.00000 -3.14006 D103 3.13534 0.00000 0.00000 -0.00000 0.00000 3.13534 D104 -0.00337 -0.00000 0.00000 -0.00000 0.00000 -0.00336 D105 0.00283 0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.14002 -0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 0.00000 -0.00000 0.00000 0.00000 -3.13943 D112 0.00091 0.00000 -0.00000 0.00000 -0.00000 0.00091 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 0.000022 0.000004 NO Predicted change in Energy=-2.610966D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582861 5.331213 7.264136 2 9 0 -1.125987 7.964971 3.820199 3 9 0 3.877129 9.621366 3.832079 4 8 0 3.100041 5.639932 4.899419 5 1 0 3.275057 5.388969 3.970578 6 7 0 5.296553 7.400546 0.961298 7 7 0 4.416014 5.999729 2.488757 8 7 0 4.967715 7.072038 3.097036 9 7 0 2.037244 7.549116 8.475044 10 7 0 -0.334688 9.377301 15.478927 11 6 0 4.635381 6.244786 1.209162 12 6 0 5.483607 7.895694 2.170864 13 6 0 4.926130 7.189493 4.545754 14 6 0 3.519076 6.945279 5.055739 15 6 0 2.407034 8.020751 4.910694 16 6 0 1.047497 7.532812 4.565263 17 6 0 0.103329 8.392348 4.139245 18 6 0 0.339787 9.824219 4.264387 19 6 0 1.628897 10.191363 4.201985 20 6 0 2.656150 9.361253 4.347054 21 6 0 3.043498 7.598254 6.287087 22 6 0 2.260639 6.935971 7.350808 23 6 0 0.956767 5.544718 8.846185 24 6 0 1.298764 6.773334 9.341064 25 6 0 0.947361 7.316158 10.666790 26 6 0 0.338693 6.517180 11.643194 27 6 0 0.005258 7.042959 12.881120 28 6 0 0.283822 8.385911 13.160691 29 6 0 0.896920 9.192544 12.196431 30 6 0 1.224977 8.656949 10.959962 31 6 0 -0.058795 8.935559 14.445037 32 1 0 4.306279 5.565842 0.436140 33 1 0 5.967376 8.828037 2.423272 34 1 0 0.817129 6.480104 4.671905 35 1 0 -0.478057 10.459508 4.598583 36 1 0 3.666286 8.391682 6.688363 37 1 0 0.375577 4.764129 9.314516 38 1 0 0.129955 5.471829 11.442355 39 1 0 -0.464834 6.421795 13.635129 40 1 0 1.110949 10.231563 12.420690 41 1 0 1.699882 9.271319 10.204325 42 1 0 5.297163 8.175367 4.815680 43 1 0 5.570563 6.422109 4.984052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112263 0.000000 3 F 5.953830 5.270194 0.000000 4 O 2.826487 4.942654 4.194627 0.000000 5 H 3.703294 5.101724 4.277248 0.977936 0.000000 6 N 7.602593 7.052724 3.897204 4.840787 4.145920 7 N 5.592666 6.028987 3.900149 2.769933 1.967384 8 N 5.643796 6.201088 2.868578 2.964409 2.541828 9 N 2.567461 5.643274 5.407080 4.190420 5.146711 10 N 9.355780 11.770589 12.387414 11.734193 12.703509 11 C 6.842164 6.555144 4.342342 4.042414 3.195046 12 C 6.908965 6.812623 2.884155 4.267887 3.794777 13 C 4.692574 6.144584 2.742944 2.420913 2.509732 14 C 3.351292 4.913547 2.964285 1.379840 1.912909 15 C 3.667638 3.697909 2.426222 2.479654 2.926356 16 C 3.523857 2.337929 3.592552 2.812044 3.148292 17 C 4.617846 1.340022 3.980753 4.139316 4.371337 18 C 5.543539 2.408858 3.569429 5.052774 5.326685 19 C 5.744558 3.562579 2.348675 4.833860 5.081967 20 C 5.089454 4.065924 1.350425 3.788189 4.037799 21 C 2.868373 4.858458 3.288614 2.400801 3.209482 22 C 1.744174 4.999327 4.712307 2.897175 3.853339 23 C 1.714776 5.954496 7.091461 4.492177 5.400951 24 C 2.544417 6.146492 6.716261 4.925182 5.887642 25 C 3.990229 7.183003 7.785293 6.380152 7.346529 26 C 4.704319 8.089538 9.119759 7.339830 8.292414 27 C 6.080248 9.177696 10.174709 8.674890 9.634575 28 C 6.766686 9.455661 10.072795 9.149869 10.118662 29 C 6.301423 8.704042 8.889765 8.409589 9.369492 30 C 4.984750 7.548647 7.666206 7.024845 7.983359 31 C 8.200712 10.722318 11.340048 10.581031 11.550202 32 H 7.354834 6.834997 5.306962 4.623998 3.686048 33 H 7.408490 7.280940 2.642583 4.951457 4.633565 34 H 2.936997 2.589582 4.465023 2.443223 2.779181 35 H 6.136119 2.692287 4.500850 6.010125 6.339607 36 H 3.746818 5.601279 3.116878 3.330628 4.068869 37 H 2.446053 6.533575 8.118542 5.261447 6.111881 38 H 4.425859 8.117290 9.443318 7.187467 8.107157 39 H 6.780264 9.957477 11.188819 9.467433 10.414272 40 H 7.129248 9.171137 9.043689 9.033775 9.976897 41 H 4.917605 7.102756 6.743030 6.579472 7.510887 42 H 5.280170 6.503238 2.252750 3.356008 3.545014 43 H 4.721292 6.969846 3.798684 2.592767 2.713642 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191554 6.625313 6.143145 0.000000 10 N 15.696496 14.238036 13.665319 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825895 15.431799 12 C 1.320307 2.198976 1.342515 7.193067 14.599735 13 C 3.609721 2.430431 1.454067 4.890226 12.328705 14 C 4.486774 2.878882 2.439496 3.775194 11.375811 15 C 4.932718 3.739827 3.278185 3.614384 11.002037 16 C 5.573199 4.243716 4.211426 4.033144 11.154400 17 C 6.168678 5.200767 5.147005 4.821848 11.390803 18 C 6.430717 5.864743 5.509530 5.078098 11.243690 19 C 5.634041 5.317233 4.700937 5.040561 11.475530 20 C 4.720111 4.224953 3.485166 4.550515 11.526663 21 C 5.786137 4.343546 3.762438 2.408758 9.953244 22 C 7.089320 5.400160 5.043943 1.299907 8.874803 23 C 9.189629 7.251918 7.174477 2.307117 7.768515 24 C 9.305708 7.567683 7.248332 1.377382 6.864559 25 C 10.635750 8.980243 8.574615 2.458834 5.389677 26 C 11.809471 10.034740 9.735118 3.739939 4.831830 27 C 13.046372 11.337738 10.970648 4.878388 3.509033 28 C 13.225869 11.690126 11.177758 5.072475 2.596079 29 C 12.198207 10.808193 10.191512 4.224917 3.510808 30 C 10.868743 9.434238 8.851307 2.839347 4.834512 31 C 14.589285 13.099452 12.550523 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585212 16.197260 33 H 2.150605 3.226506 2.129980 7.328406 14.507510 34 H 5.889063 4.236610 4.478612 4.134650 11.247762 35 H 7.478851 6.949311 6.586807 5.461142 10.934972 36 H 6.036505 4.890830 4.041386 2.560454 9.708412 37 H 10.047037 8.027629 8.066674 3.349925 7.732127 38 H 11.843405 9.940618 9.777983 4.093630 5.635824 39 H 13.956272 12.175484 11.873787 5.844461 3.485907 40 H 12.524041 11.290490 10.572973 4.860213 3.488903 41 H 10.093037 8.809692 8.125831 2.463780 5.654390 42 H 3.931489 3.305207 2.068721 4.940669 12.118879 43 H 4.149093 2.781706 2.084866 5.093280 12.399497 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066077 3.617344 1.516418 0.000000 15 C 4.671287 4.121602 2.677688 1.553807 0.000000 16 C 5.078911 5.054097 3.893847 2.587367 1.485177 17 C 5.808347 5.750528 4.987135 3.821164 2.457697 18 C 6.371724 5.878854 5.296743 4.361469 2.818460 19 C 5.794084 4.924869 4.472265 3.852109 2.412328 20 C 4.845213 3.857224 3.147830 2.661542 1.475362 21 C 5.491019 4.794361 2.596850 1.472674 1.574181 22 C 6.620948 6.175793 3.877814 2.617459 2.674385 23 C 8.505669 8.401147 6.079048 4.784817 4.870534 24 C 8.805692 8.377611 6.027103 4.829426 4.734183 25 C 10.207647 9.648531 7.301625 6.183459 5.979945 26 C 11.287371 10.867174 8.477631 7.327528 7.201758 27 C 12.582119 12.060226 9.680639 8.578639 8.381664 28 C 12.898043 12.167759 9.858984 8.844915 8.526654 29 C 11.974367 11.100969 8.875788 7.931922 7.532298 30 C 10.607897 9.796105 7.549438 6.561444 6.196423 31 C 14.299088 13.507585 11.220250 10.243109 9.890444 32 H 1.080202 3.134259 4.461994 4.885001 5.445672 33 H 3.149835 1.080281 2.876448 4.058182 4.417580 34 H 5.159944 5.480431 4.171695 2.768436 2.226750 35 H 7.443071 6.928809 6.316726 5.341898 3.790607 36 H 5.964054 4.894533 2.761021 2.186141 2.209844 37 H 9.275508 9.323649 7.023603 5.725048 5.841751 38 H 11.207790 10.977124 8.574192 7.378757 7.371885 39 H 13.433100 12.999450 10.595687 9.473727 9.323093 40 H 12.410253 11.385752 9.264146 8.416724 7.935210 41 H 9.934285 8.985846 6.838282 5.935307 5.485118 42 H 4.143919 2.666089 1.087416 2.175394 2.895821 43 H 3.893046 3.176955 1.093744 2.118358 3.545271 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456650 0.000000 19 C 2.745522 2.359608 1.341825 0.000000 20 C 2.445113 2.738403 2.363622 1.328675 0.000000 21 C 2.636850 3.726714 4.044290 3.615655 2.649893 22 C 3.096319 4.133903 4.643020 4.572938 3.880845 23 C 4.720915 5.567103 6.299814 6.603913 6.139709 24 C 4.842336 5.577561 6.000015 6.180780 5.786187 25 C 6.106193 6.669289 6.902918 7.108094 6.858676 26 C 7.185472 7.738275 8.085994 8.398562 8.166579 27 C 8.395218 8.845951 9.060651 9.374222 9.232118 28 C 8.671352 9.023253 9.011996 9.237278 9.179293 29 C 7.811025 8.135622 7.976637 8.089784 8.045873 30 C 6.495179 6.917390 6.853962 6.941746 6.802562 31 C 10.039995 10.321372 10.227131 10.456838 10.465247 32 H 5.615896 6.274305 6.965796 6.537997 5.694148 33 H 5.520050 6.125474 6.004319 4.883122 3.866456 34 H 1.082884 2.109482 3.402504 3.827955 3.433446 35 H 3.300602 2.195940 1.088186 2.160659 3.330568 36 H 3.478975 4.380943 4.358144 3.684004 2.728034 37 H 5.538275 6.326256 7.149097 7.560665 7.142145 38 H 7.237674 7.865466 8.397056 8.771761 8.476590 39 H 9.261964 9.714819 10.001735 10.371961 10.229824 40 H 8.306324 8.542853 8.202798 8.235108 8.266117 41 H 5.936921 6.332991 6.118694 6.072859 5.935501 42 H 4.305258 5.242190 5.253401 4.230490 2.932727 43 H 4.676234 5.872493 6.281185 5.509595 4.187856 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540215 1.475023 0.000000 26 C 6.096931 4.721635 3.025055 2.507419 1.400788 27 C 7.281519 5.973486 4.408038 3.778604 2.421870 28 C 7.448667 6.305939 5.209625 4.268496 2.793599 29 C 6.486132 5.516513 4.953218 3.763931 2.421398 30 C 5.124804 4.130418 3.771734 2.484810 1.400264 31 C 8.829765 7.726979 6.623920 5.706901 4.232016 32 H 6.321305 7.339928 9.052543 9.476331 10.909268 33 H 4.999050 6.449840 8.782950 8.594975 9.769438 34 H 2.969139 3.077021 4.280076 4.703084 6.054303 35 H 4.841401 5.243139 6.652518 6.263872 6.981089 36 H 1.085548 2.129266 4.483625 3.906538 4.937326 37 H 4.931064 3.482313 1.080016 2.211308 2.944220 38 H 6.291836 4.839864 2.725625 2.734128 2.161297 39 H 8.227161 6.869153 5.071903 4.655411 3.406643 40 H 6.949111 6.155194 5.896387 4.634514 3.406246 41 H 4.466453 3.729726 4.035383 2.673208 2.145416 42 H 2.752654 4.145294 6.481074 6.199354 7.341288 43 H 3.076894 4.101364 6.080542 6.111888 7.380164 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926644 13.249837 13.639910 12.770323 11.392989 33 H 11.046678 12.169632 12.156909 11.016217 9.767021 34 H 6.987785 8.268443 8.716421 7.998887 6.666682 35 H 8.113912 8.972559 8.842508 7.824516 6.827641 36 H 6.255956 7.319318 7.302885 6.216880 4.927161 37 H 2.915010 4.248631 5.283822 5.309246 4.310802 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599474 9.712771 9.737409 8.652877 7.386936 43 H 8.469100 9.680999 9.932953 9.029765 7.719464 31 32 33 34 35 31 C 0.000000 32 H 15.055167 0.000000 33 H 13.448016 4.165316 0.000000 34 H 10.114870 5.563430 6.090501 0.000000 35 H 9.972505 8.010229 6.995519 4.185516 0.000000 36 H 8.621950 6.890954 4.865843 3.979690 5.081207 37 H 6.626594 9.742624 9.760780 4.969242 7.443524 38 H 4.587935 11.772310 11.255376 6.879521 8.490220 39 H 2.672046 14.060921 13.147969 9.054623 9.897599 40 H 2.673183 13.251737 11.202819 8.614142 7.985127 41 H 4.603185 10.767605 8.885539 6.259218 6.130217 42 H 11.044849 5.193442 2.568810 4.792212 6.214306 43 H 11.292357 4.797407 3.536036 4.764025 7.282511 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605424 2.255852 0.000000 39 H 8.318905 4.703386 2.462614 0.000000 40 H 6.540221 6.331028 4.957273 4.297940 0.000000 41 H 4.123409 4.781244 4.293426 4.957438 2.486198 42 H 2.492688 7.489865 8.827343 10.679809 8.921239 43 H 3.226478 6.963454 8.497818 10.548324 9.471202 41 42 43 41 H 0.000000 42 H 6.571077 0.000000 43 H 7.095873 1.782416 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): 0.3255871 0.0636694 0.0617262 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 2864.6318548457 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000037 -0.000027 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 418. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1213 258. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 418. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2480 2423. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 3 cycles NFock= 3 Conv=0.82D-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 0.000001752 -0.000000207 0.000000064 2 9 -0.000000707 -0.000002204 0.000000376 3 9 -0.000001952 0.000001362 -0.000000073 4 8 0.000001239 0.000000749 -0.000000268 5 1 0.000001183 0.000000920 -0.000000142 6 7 -0.000000687 0.000002447 -0.000000348 7 7 0.000000732 0.000001840 -0.000000307 8 7 -0.000000053 0.000002202 -0.000000367 9 7 0.000000420 -0.000000067 -0.000000253 10 7 -0.000000250 -0.000002112 0.000000356 11 6 0.000000337 0.000001981 -0.000000552 12 6 -0.000000751 0.000002460 -0.000000334 13 6 0.000000027 0.000002076 -0.000000319 14 6 0.000000103 0.000000910 -0.000000107 15 6 -0.000000762 0.000000425 0.000000029 16 6 -0.000000114 -0.000000658 0.000000146 17 6 -0.000000649 -0.000001585 0.000000334 18 6 -0.000002261 -0.000001134 0.000000293 19 6 -0.000002002 -0.000000186 0.000000186 20 6 -0.000001261 0.000000181 -0.000000026 21 6 -0.000000112 0.000000675 -0.000000063 22 6 0.000000434 -0.000000050 -0.000000155 23 6 0.000001603 -0.000001124 -0.000000032 24 6 0.000000803 -0.000000749 0.000000201 25 6 0.000000646 -0.000000989 0.000000115 26 6 0.000001224 -0.000001560 0.000000397 27 6 0.000001132 -0.000001636 0.000000285 28 6 0.000000161 -0.000001558 0.000000275 29 6 -0.000000610 -0.000001187 0.000000311 30 6 -0.000000280 -0.000000614 0.000000260 31 6 -0.000000023 -0.000001952 0.000000121 32 1 0.000000671 0.000001752 -0.000000293 33 1 -0.000001426 0.000002831 -0.000000397 34 1 0.000000525 -0.000000714 0.000000110 35 1 -0.000002297 -0.000001776 0.000000381 36 1 -0.000000611 0.000000996 -0.000000150 37 1 0.000002250 -0.000001383 0.000000134 38 1 0.000002079 -0.000001647 0.000000135 39 1 0.000001687 -0.000002115 0.000000231 40 1 -0.000001265 -0.000000990 0.000000185 41 1 -0.000000824 -0.000000440 0.000000061 42 1 -0.000000700 0.000002286 -0.000000359 43 1 0.000000593 0.000002542 -0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002831 RMS 0.000001108 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 0.000000072 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= 6.14D-11 DEPred=-2.61D-11 R=-2.35D+00 Trust test=-2.35D+00 RLast= 9.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-6.88803898D-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= 2.24700260D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 -0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60287 0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 -0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 -0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 -0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 -0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 0.00000 -0.00000 -0.00000 2.80657 R24 2.78803 -0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 -0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 -0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 -0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 -0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 -0.00000 -0.00000 2.09573 A7 2.27677 0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 -0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90258 -0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 -0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11907 A25 2.10533 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13683 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14050 D99 3.12769 -0.00000 0.00000 -0.00001 -0.00001 3.12768 D100 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00898 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14006 -0.00000 0.00000 0.00000 0.00000 -3.14006 D103 3.13534 -0.00000 0.00000 -0.00000 -0.00000 3.13533 D104 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00337 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.531548D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582826 5.331224 7.264127 2 9 0 -1.125975 7.964996 3.820156 3 9 0 3.877152 9.621368 3.832106 4 8 0 3.100023 5.639934 4.899417 5 1 0 3.275049 5.388968 3.970578 6 7 0 5.296552 7.400541 0.961307 7 7 0 4.416026 5.999714 2.488765 8 7 0 4.967716 7.072028 3.097045 9 7 0 2.037234 7.549117 8.475044 10 7 0 -0.334660 9.377285 15.478945 11 6 0 4.635392 6.244774 1.209170 12 6 0 5.483600 7.895690 2.170874 13 6 0 4.926126 7.189481 4.545763 14 6 0 3.519068 6.945277 5.055742 15 6 0 2.407033 8.020758 4.910691 16 6 0 1.047497 7.532827 4.565248 17 6 0 0.103340 8.392367 4.139215 18 6 0 0.339804 9.824236 4.264355 19 6 0 1.628916 10.191377 4.201970 20 6 0 2.656162 9.361259 4.347056 21 6 0 3.043487 7.598254 6.287087 22 6 0 2.260620 6.935975 7.350805 23 6 0 0.956738 5.544727 8.846178 24 6 0 1.298750 6.773338 9.341063 25 6 0 0.947357 7.316158 10.666793 26 6 0 0.338745 6.517162 11.643218 27 6 0 0.005318 7.042937 12.881148 28 6 0 0.283833 8.385902 13.160701 29 6 0 0.896875 9.192553 12.196421 30 6 0 1.224926 8.656962 10.959948 31 6 0 -0.058775 8.935546 14.445051 32 1 0 4.306297 5.565827 0.436147 33 1 0 5.967361 8.828037 2.423282 34 1 0 0.817121 6.480121 4.671892 35 1 0 -0.478043 10.459531 4.598534 36 1 0 3.666279 8.391678 6.688366 37 1 0 0.375538 4.764145 9.314507 38 1 0 0.130050 5.471799 11.442393 39 1 0 -0.464729 6.421759 13.635173 40 1 0 1.110867 10.231583 12.420667 41 1 0 1.699788 9.271345 10.204296 42 1 0 5.297167 8.175350 4.815693 43 1 0 5.570550 6.422090 4.984062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112269 0.000000 3 F 5.953825 5.270198 0.000000 4 O 2.826490 4.942648 4.194627 0.000000 5 H 3.703298 5.101721 4.277255 0.977936 0.000000 6 N 7.602590 7.052693 3.897211 4.840783 4.145915 7 N 5.592672 6.028989 3.900170 2.769936 1.967386 8 N 5.643798 6.201077 2.868585 2.964408 2.541825 9 N 2.567461 5.643300 5.407069 4.190419 5.146711 10 N 9.355778 11.770646 12.387404 11.734192 12.703510 11 C 6.842166 6.555132 4.342362 4.042413 3.195045 12 C 6.908962 6.812592 2.884152 4.267882 3.794771 13 C 4.692576 6.144579 2.742941 2.420912 2.509729 14 C 3.351293 4.913545 2.964282 1.379839 1.912910 15 C 3.667638 3.697908 2.426221 2.479654 2.926360 16 C 3.523859 2.337929 3.592554 2.812041 3.148293 17 C 4.617851 1.340022 3.980756 4.139312 4.371336 18 C 5.543545 2.408858 3.569429 5.052771 5.326685 19 C 5.744564 3.562581 2.348674 4.833861 5.081970 20 C 5.089453 4.065923 1.350425 3.788188 4.037802 21 C 2.868373 4.858463 3.288604 2.400800 3.209483 22 C 1.744174 4.999339 4.712298 2.897175 3.853340 23 C 1.714776 5.954519 7.091455 4.492178 5.400954 24 C 2.544416 6.146524 6.716252 4.925182 5.887643 25 C 3.990228 7.183045 7.785284 6.380152 7.346530 26 C 4.704319 8.089619 9.119752 7.339826 8.292412 27 C 6.080248 9.177777 10.174702 8.674886 9.634573 28 C 6.766685 9.455713 10.072785 9.149868 10.118663 29 C 6.301422 8.704059 8.889752 8.409592 9.369496 30 C 4.984749 7.548655 7.666193 7.024848 7.983363 31 C 8.200711 10.722373 11.340038 10.581030 11.550202 32 H 7.354838 6.834991 5.306987 4.623998 3.686049 33 H 7.408483 7.280900 2.642561 4.951451 4.633558 34 H 2.936997 2.589581 4.465027 2.443220 2.779185 35 H 6.136130 2.692284 4.500850 6.010125 6.339608 36 H 3.746819 5.601284 3.116862 3.330627 4.068869 37 H 2.446054 6.533596 8.118537 5.261450 6.111886 38 H 4.425858 8.117396 9.443313 7.187458 8.107151 39 H 6.780264 9.957580 11.188814 9.467426 10.414269 40 H 7.129247 9.171132 9.043676 9.033780 9.976903 41 H 4.917604 7.102727 6.743014 6.579480 7.510895 42 H 5.280172 6.503237 2.252743 3.356007 3.545011 43 H 4.721295 6.969840 3.798681 2.592766 2.713635 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350639 0.000000 9 N 8.191548 6.625318 6.143144 0.000000 10 N 15.696492 14.238040 13.665315 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431802 12 C 1.320307 2.198976 1.342515 7.193060 14.599727 13 C 3.609721 2.430430 1.454067 4.890223 12.328698 14 C 4.486770 2.878888 2.439496 3.775193 11.375809 15 C 4.932710 3.739840 3.278186 3.614389 11.002046 16 C 5.573182 4.243726 4.211422 4.033156 11.154423 17 C 6.168652 5.200772 5.146996 4.821870 11.390846 18 C 6.430690 5.864749 5.509522 5.078124 11.243740 19 C 5.634022 5.317244 4.700934 5.040577 11.475563 20 C 4.720103 4.224968 3.485167 4.550518 11.526674 21 C 5.786132 4.343552 3.762439 2.408758 9.953244 22 C 7.089315 5.400166 5.043943 1.299907 8.874803 23 C 9.189626 7.251924 7.174478 2.307117 7.768513 24 C 9.305703 7.567688 7.248330 1.377382 6.864558 25 C 10.635745 8.980247 8.574613 2.458835 5.389676 26 C 11.809463 10.034739 9.735108 3.739936 4.831830 27 C 13.046365 11.337737 10.970639 4.878386 3.509033 28 C 13.225865 11.690130 11.177755 5.072476 2.596079 29 C 12.198207 10.808202 10.191517 4.224920 3.510807 30 C 10.868742 9.434248 8.851314 2.839352 4.834511 31 C 14.589281 13.099455 12.550520 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585217 16.197267 33 H 2.150605 3.226506 2.129980 7.328393 14.507497 34 H 5.889051 4.236621 4.478610 4.134658 11.247780 35 H 7.478822 6.949317 6.586800 5.461177 10.935042 36 H 6.036501 4.890834 4.041386 2.560451 9.708409 37 H 10.047035 8.027636 8.066676 3.349926 7.732123 38 H 11.843392 9.940610 9.777964 4.093624 5.635825 39 H 13.956262 12.175480 11.873772 5.844458 3.485906 40 H 12.524044 11.290503 10.572984 4.860218 3.488902 41 H 10.093040 8.809707 8.125846 2.463789 5.654389 42 H 3.931490 3.305208 2.068721 4.940666 12.118872 43 H 4.149096 2.781697 2.084865 5.093276 12.399485 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479921 2.539608 0.000000 14 C 4.066079 3.617338 1.516419 0.000000 15 C 4.671292 4.121591 2.677690 1.553808 0.000000 16 C 5.078910 5.054079 3.893845 2.587366 1.485175 17 C 5.808340 5.750500 4.987132 3.821163 2.457696 18 C 6.371717 5.878826 5.296742 4.361470 2.818461 19 C 5.794085 4.924847 4.472266 3.852111 2.412330 20 C 4.845220 3.857210 3.147831 2.661542 1.475361 21 C 5.491021 4.794354 2.596851 1.472674 1.574182 22 C 6.620950 6.175787 3.877814 2.617459 2.674387 23 C 8.505672 8.401143 6.079048 4.784818 4.870538 24 C 8.805694 8.377605 6.027100 4.829426 4.734189 25 C 10.207649 9.648524 7.301620 6.183458 5.979952 26 C 11.287370 10.867160 8.477614 7.327522 7.201772 27 C 12.582119 12.060213 9.680623 8.578633 8.381679 28 C 12.898046 12.167752 9.858979 8.844914 8.526662 29 C 11.974373 11.100968 8.875794 7.931926 7.532300 30 C 10.607903 9.796105 7.549447 6.561449 6.196422 31 C 14.299091 13.507577 11.220244 10.243108 9.890453 32 H 1.080202 3.134259 4.461994 4.885005 5.445681 33 H 3.149835 1.080281 2.876450 4.058173 4.417560 34 H 5.159944 5.480416 4.171693 2.768435 2.226749 35 H 7.443063 6.928781 6.316728 5.341901 3.790609 36 H 5.964056 4.894527 2.761021 2.186139 2.209843 37 H 9.275511 9.323646 7.023605 5.725051 5.841754 38 H 11.207785 10.977104 8.574163 7.378746 7.371904 39 H 13.433098 12.999433 10.595664 9.473719 9.323111 40 H 12.410261 11.385756 9.264162 8.416731 7.935208 41 H 9.934294 8.985852 6.838305 5.935316 5.485108 42 H 4.143921 2.666090 1.087415 2.175394 2.895824 43 H 3.893042 3.176962 1.093744 2.118358 3.545273 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456649 0.000000 19 C 2.745525 2.359610 1.341825 0.000000 20 C 2.445112 2.738403 2.363620 1.328676 0.000000 21 C 2.636851 3.726719 4.044297 3.615661 2.649891 22 C 3.096325 4.133914 4.643034 4.572948 3.880845 23 C 4.720926 5.567122 6.299834 6.603927 6.139711 24 C 4.842350 5.577588 6.000044 6.180799 5.786191 25 C 6.106212 6.669323 6.902955 7.108118 6.858683 26 C 7.185510 7.738338 8.086060 8.398605 8.166595 27 C 8.395255 8.846014 9.060719 9.374266 9.232134 28 C 8.671374 9.023294 9.012042 9.237308 9.179303 29 C 7.811029 8.135636 7.976655 8.089795 8.045873 30 C 6.495179 6.917396 6.853973 6.941751 6.802559 31 C 10.040018 10.321414 10.227180 10.456870 10.465257 32 H 5.615901 6.274303 6.965794 6.538004 5.694160 33 H 5.520023 6.125437 6.004278 4.883085 3.866429 34 H 1.082884 2.109482 3.402503 3.827958 3.433446 35 H 3.300602 2.195939 1.088186 2.160659 3.330568 36 H 3.478976 4.380948 4.358152 3.684010 2.728031 37 H 5.538284 6.326273 7.149114 7.560677 7.142147 38 H 7.237725 7.865547 8.397138 8.771815 8.476611 39 H 9.262011 9.714897 10.001818 10.372015 10.229845 40 H 8.306317 8.542849 8.202798 8.235106 8.266111 41 H 5.936901 6.332966 6.118672 6.072841 5.935486 42 H 4.305259 5.242190 5.253403 4.230494 2.932730 43 H 4.676232 5.872490 6.281184 5.509597 4.187857 21 22 23 24 25 21 C 0.000000 22 C 1.477494 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540215 1.475023 0.000000 26 C 6.096927 4.721633 3.025057 2.507419 1.400788 27 C 7.281516 5.973485 4.408039 3.778604 2.421869 28 C 7.448667 6.305939 5.209624 4.268496 2.793598 29 C 6.486136 5.516515 4.953215 3.763931 2.421398 30 C 5.124808 4.130421 3.771731 2.484810 1.400264 31 C 8.829765 7.726979 6.623918 5.706900 4.232015 32 H 6.321309 7.339931 9.052548 9.476336 10.909274 33 H 4.999039 6.449830 8.782942 8.594964 9.769426 34 H 2.969139 3.077023 4.280084 4.703095 6.054318 35 H 4.841413 5.243159 6.652546 6.263912 6.981141 36 H 1.085548 2.129265 4.483625 3.906535 4.937323 37 H 4.931065 3.482314 1.080016 2.211308 2.944219 38 H 6.291828 4.839858 2.725630 2.734127 2.161297 39 H 8.227156 6.869151 5.071905 4.655411 3.406643 40 H 6.949118 6.155198 5.896383 4.634514 3.406245 41 H 4.466462 3.729732 4.035380 2.673209 2.145417 42 H 2.752656 4.145294 6.481074 6.199351 7.341283 43 H 3.076895 4.101364 6.080540 6.111882 7.380156 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414730 2.789897 2.408826 1.386845 0.000000 31 C 3.722482 2.455986 1.438417 2.456757 3.724438 32 H 11.926648 13.249842 13.639916 12.770331 11.392996 33 H 11.046659 12.169613 12.156897 11.016213 9.767017 34 H 6.987818 8.268474 8.716437 7.998887 6.666678 35 H 8.113999 8.972649 8.842572 7.824546 6.827660 36 H 6.255945 7.319309 7.302883 6.216886 4.927169 37 H 2.915015 4.248633 5.283819 5.309239 4.310796 38 H 1.084743 2.134022 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874003 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083500 42 H 8.599456 9.712754 9.737403 8.652885 7.386947 43 H 8.469071 9.680972 9.932943 9.029774 7.719476 31 32 33 34 35 31 C 0.000000 32 H 15.055173 0.000000 33 H 13.448003 4.165316 0.000000 34 H 10.114887 5.563436 6.090479 0.000000 35 H 9.972573 8.010225 6.995478 4.185515 0.000000 36 H 8.621948 6.890958 4.865833 3.979688 5.081222 37 H 6.626590 9.742630 9.760773 4.969250 7.443549 38 H 4.587935 11.772312 11.255349 6.879568 8.490326 39 H 2.672045 14.060925 13.147945 9.054665 9.897708 40 H 2.673183 13.251746 11.202820 8.614132 7.985133 41 H 4.603184 10.767613 8.885543 6.259196 6.130195 42 H 11.044843 5.193444 2.568810 4.792212 6.214313 43 H 11.292345 4.797401 3.536048 4.764022 7.282515 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605405 2.255867 0.000000 39 H 8.318890 4.703391 2.462615 0.000000 40 H 6.540233 6.331020 4.957273 4.297940 0.000000 41 H 4.123429 4.781236 4.293426 4.957438 2.486199 42 H 2.492689 7.489866 8.827312 10.679783 8.921257 43 H 3.226480 6.963454 8.497772 10.548285 9.471224 41 42 43 41 H 0.000000 42 H 6.571103 0.000000 43 H 7.095907 1.782416 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): 0.3255863 0.0636694 0.0617261 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 2864.6311626255 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000059 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 577. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2153 427. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2676. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2236 2145. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001567 -0.000000704 -0.000000137 2 9 -0.000000565 -0.000002208 0.000000458 3 9 -0.000001800 0.000001322 -0.000000208 4 8 0.000001257 0.000000622 -0.000000385 5 1 0.000001145 0.000000921 -0.000000050 6 7 -0.000000409 0.000002418 -0.000000497 7 7 0.000000568 0.000001789 -0.000000242 8 7 -0.000000187 0.000001989 -0.000000400 9 7 0.000000014 -0.000000029 0.000000435 10 7 -0.000000360 -0.000002053 0.000000506 11 6 0.000000249 0.000002150 -0.000000294 12 6 -0.000000788 0.000002533 -0.000000414 13 6 0.000000048 0.000002066 -0.000000243 14 6 0.000000112 0.000000911 -0.000000216 15 6 -0.000000339 0.000000309 0.000000300 16 6 -0.000000248 -0.000000726 0.000000109 17 6 -0.000001008 -0.000001430 0.000000146 18 6 -0.000001678 -0.000000632 0.000000299 19 6 -0.000002386 -0.000000924 0.000000314 20 6 -0.000001623 0.000000872 -0.000000177 21 6 -0.000000009 0.000000829 -0.000000448 22 6 0.000000487 -0.000000090 0.000000119 23 6 0.000001798 -0.000000788 0.000000176 24 6 0.000000907 -0.000000633 -0.000000038 25 6 0.000000649 -0.000001004 0.000000056 26 6 0.000001414 -0.000001491 -0.000000052 27 6 0.000000977 -0.000002060 0.000000163 28 6 0.000000125 -0.000001501 0.000000360 29 6 -0.000000357 -0.000000946 0.000000024 30 6 -0.000000265 -0.000001011 0.000000030 31 6 0.000000003 -0.000001826 0.000000353 32 1 0.000000651 0.000001761 -0.000000284 33 1 -0.000001379 0.000002875 -0.000000378 34 1 0.000000503 -0.000001003 0.000000126 35 1 -0.000002269 -0.000001872 0.000000432 36 1 -0.000000602 0.000001044 -0.000000084 37 1 0.000002341 -0.000001286 0.000000013 38 1 0.000002010 -0.000001516 0.000000167 39 1 0.000001567 -0.000002111 0.000000303 40 1 -0.000001218 -0.000000939 0.000000267 41 1 -0.000000810 -0.000000502 0.000000191 42 1 -0.000000695 0.000002338 -0.000000343 43 1 0.000000604 0.000002535 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002875 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 0.000000375 RMS 0.000000092 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= -3.05D-11 DEPred=-2.53D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52126 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.16240273D-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: 0.41202 0.58798 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 -0.00000 0.00000 3.29601 R2 3.24046 -0.00000 -0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 -0.00000 0.00000 -0.00000 2.53227 R4 2.55193 0.00000 -0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 -0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 -0.00000 0.00000 2.55942 R8 2.49502 0.00000 -0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 -0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 -0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 -0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 -0.00000 -0.00000 0.00000 -0.00000 2.60287 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 -0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R18 2.86562 -0.00000 -0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 0.00000 0.00000 -0.00000 0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 0.00000 -0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 -0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80657 0.00000 0.00000 -0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 -0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 0.00000 -0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 0.00000 0.00000 -0.00000 0.00000 2.04635 R28 2.75267 0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 -0.00000 -0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 -0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 -0.00000 -0.00000 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0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 -0.00000 0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 -0.00000 0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.135574D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582847 5.331217 7.264132 2 9 0 -1.125983 7.964984 3.820185 3 9 0 3.877138 9.621366 3.832088 4 8 0 3.100033 5.639933 4.899417 5 1 0 3.275052 5.388969 3.970577 6 7 0 5.296555 7.400543 0.961301 7 7 0 4.416017 5.999724 2.488759 8 7 0 4.967715 7.072034 3.097039 9 7 0 2.037240 7.549116 8.475043 10 7 0 -0.334679 9.377294 15.478933 11 6 0 4.635385 6.244782 1.209164 12 6 0 5.483606 7.895691 2.170868 13 6 0 4.926128 7.189487 4.545758 14 6 0 3.519073 6.945278 5.055740 15 6 0 2.407034 8.020754 4.910693 16 6 0 1.047497 7.532819 4.565258 17 6 0 0.103334 8.392357 4.139235 18 6 0 0.339795 9.824228 4.264377 19 6 0 1.628906 10.191369 4.201981 20 6 0 2.656156 9.361255 4.347055 21 6 0 3.043494 7.598254 6.287087 22 6 0 2.260632 6.935972 7.350807 23 6 0 0.956756 5.544721 8.846182 24 6 0 1.298759 6.773335 9.341063 25 6 0 0.947360 7.316158 10.666791 26 6 0 0.338718 6.517171 11.643204 27 6 0 0.005285 7.042950 12.881132 28 6 0 0.283825 8.385908 13.160694 29 6 0 0.896897 9.192549 12.196425 30 6 0 1.224952 8.656955 10.959954 31 6 0 -0.058788 8.935554 14.445042 32 1 0 4.306284 5.565837 0.436142 33 1 0 5.967374 8.828035 2.423276 34 1 0 0.817125 6.480112 4.671901 35 1 0 -0.478050 10.459519 4.598568 36 1 0 3.666284 8.391679 6.688364 37 1 0 0.375562 4.764135 9.314513 38 1 0 0.130000 5.471815 11.442372 39 1 0 -0.464786 6.421778 13.635149 40 1 0 1.110908 10.231573 12.420677 41 1 0 1.699837 9.271331 10.204310 42 1 0 5.297165 8.175359 4.815684 43 1 0 5.570557 6.422101 4.984056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112266 0.000000 3 F 5.953829 5.270195 0.000000 4 O 2.826489 4.942653 4.194627 0.000000 5 H 3.703296 5.101723 4.277250 0.977936 0.000000 6 N 7.602593 7.052716 3.897206 4.840786 4.145919 7 N 5.592669 6.028988 3.900156 2.769934 1.967385 8 N 5.643797 6.201085 2.868580 2.964408 2.541827 9 N 2.567461 5.643282 5.407077 4.190419 5.146711 10 N 9.355779 11.770607 12.387412 11.734193 12.703510 11 C 6.842165 6.555142 4.342348 4.042414 3.195046 12 C 6.908965 6.812614 2.884154 4.267885 3.794775 13 C 4.692575 6.144582 2.742943 2.420912 2.509731 14 C 3.351292 4.913546 2.964284 1.379839 1.912909 15 C 3.667638 3.697908 2.426222 2.479654 2.926357 16 C 3.523858 2.337929 3.592553 2.812043 3.148292 17 C 4.617848 1.340022 3.980754 4.139315 4.371337 18 C 5.543542 2.408858 3.569429 5.052773 5.326685 19 C 5.744561 3.562579 2.348675 4.833861 5.081968 20 C 5.089454 4.065924 1.350425 3.788189 4.037800 21 C 2.868373 4.858459 3.288611 2.400801 3.209482 22 C 1.744174 4.999331 4.712304 2.897175 3.853339 23 C 1.714776 5.954504 7.091460 4.492178 5.400952 24 C 2.544416 6.146502 6.716258 4.925182 5.887642 25 C 3.990228 7.183017 7.785290 6.380152 7.346530 26 C 4.704319 8.089570 9.119758 7.339828 8.292413 27 C 6.080248 9.177727 10.174707 8.674889 9.634574 28 C 6.766686 9.455678 10.072792 9.149869 10.118663 29 C 6.301422 8.704042 8.889761 8.409591 9.369494 30 C 4.984749 7.548644 7.666202 7.024847 7.983361 31 C 8.200712 10.722336 11.340046 10.581031 11.550202 32 H 7.354836 6.834997 5.306970 4.623998 3.686049 33 H 7.408488 7.280929 2.642577 4.951455 4.633563 34 H 2.936998 2.589581 4.465024 2.443222 2.779183 35 H 6.136124 2.692286 4.500850 6.010125 6.339608 36 H 3.746818 5.601280 3.116874 3.330627 4.068869 37 H 2.446054 6.533582 8.118541 5.261448 6.111883 38 H 4.425858 8.117334 9.443317 7.187463 8.107154 39 H 6.780264 9.957518 11.188818 9.467430 10.414271 40 H 7.129248 9.171126 9.043685 9.033777 9.976900 41 H 4.917605 7.102735 6.743025 6.579476 7.510890 42 H 5.280170 6.503237 2.252747 3.356007 3.545013 43 H 4.721293 6.969844 3.798683 2.592767 2.713640 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191552 6.625315 6.143145 0.000000 10 N 15.696496 14.238038 13.665318 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431801 12 C 1.320307 2.198976 1.342515 7.193065 14.599733 13 C 3.609721 2.430431 1.454067 4.890224 12.328703 14 C 4.486774 2.878884 2.439496 3.775193 11.375810 15 C 4.932716 3.739832 3.278186 3.614385 11.002040 16 C 5.573195 4.243720 4.211426 4.033147 11.154407 17 C 6.168672 5.200769 5.147003 4.821855 11.390816 18 C 6.430710 5.864745 5.509528 5.078106 11.243706 19 C 5.634036 5.317237 4.700936 5.040566 11.475541 20 C 4.720109 4.224958 3.485167 4.550516 11.526667 21 C 5.786136 4.343548 3.762439 2.408758 9.953244 22 C 7.089319 5.400162 5.043943 1.299907 8.874803 23 C 9.189629 7.251920 7.174478 2.307117 7.768514 24 C 9.305707 7.567685 7.248331 1.377382 6.864559 25 C 10.635749 8.980244 8.574614 2.458834 5.389677 26 C 11.809469 10.034739 9.735114 3.739937 4.831830 27 C 13.046370 11.337737 10.970644 4.878387 3.509033 28 C 13.225868 11.690127 11.177757 5.072475 2.596079 29 C 12.198208 10.808197 10.191515 4.224918 3.510808 30 C 10.868744 9.434242 8.851311 2.839349 4.834512 31 C 14.589284 13.099453 12.550522 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585214 16.197263 33 H 2.150605 3.226506 2.129980 7.328402 14.507506 34 H 5.889061 4.236615 4.478612 4.134652 11.247767 35 H 7.478844 6.949313 6.586805 5.461153 10.934995 36 H 6.036504 4.890831 4.041386 2.560453 9.708411 37 H 10.047037 8.027632 8.066675 3.349926 7.732125 38 H 11.843400 9.940615 9.777974 4.093627 5.635825 39 H 13.956269 12.175482 11.873781 5.844460 3.485906 40 H 12.524044 11.290496 10.572979 4.860215 3.488903 41 H 10.093040 8.809698 8.125838 2.463784 5.654390 42 H 3.931490 3.305207 2.068721 4.940668 12.118877 43 H 4.149094 2.781703 2.084866 5.093278 12.399493 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539608 0.000000 14 C 4.066078 3.617342 1.516419 0.000000 15 C 4.671289 4.121599 2.677689 1.553807 0.000000 16 C 5.078912 5.054092 3.893846 2.587367 1.485176 17 C 5.808346 5.750520 4.987134 3.821164 2.457697 18 C 6.371723 5.878846 5.296743 4.361469 2.818461 19 C 5.794085 4.924863 4.472265 3.852109 2.412328 20 C 4.845216 3.857220 3.147830 2.661542 1.475362 21 C 5.491020 4.794359 2.596850 1.472674 1.574181 22 C 6.620949 6.175791 3.877814 2.617459 2.674386 23 C 8.505671 8.401146 6.079048 4.784818 4.870536 24 C 8.805693 8.377609 6.027101 4.829426 4.734185 25 C 10.207648 9.648529 7.301623 6.183458 5.979947 26 C 11.287371 10.867169 8.477623 7.327525 7.201764 27 C 12.582119 12.060221 9.680632 8.578636 8.381670 28 C 12.898045 12.167757 9.858982 8.844915 8.526656 29 C 11.974369 11.100970 8.875791 7.931924 7.532297 30 C 10.607900 9.796107 7.549443 6.561446 6.196421 31 C 14.299090 13.507583 11.220248 10.243109 9.890447 32 H 1.080202 3.134259 4.461994 4.885002 5.445676 33 H 3.149835 1.080281 2.876449 4.058179 4.417575 34 H 5.159945 5.480427 4.171694 2.768436 2.226749 35 H 7.443069 6.928801 6.316727 5.341899 3.790608 36 H 5.964055 4.894531 2.761020 2.186140 2.209844 37 H 9.275510 9.323649 7.023604 5.725049 5.841752 38 H 11.207788 10.977116 8.574179 7.378752 7.371893 39 H 13.433099 12.999443 10.595677 9.473724 9.323100 40 H 12.410256 11.385755 9.264154 8.416727 7.935208 41 H 9.934289 8.985850 6.838293 5.935311 5.485112 42 H 4.143920 2.666089 1.087415 2.175394 2.895822 43 H 3.893045 3.176957 1.093744 2.118358 3.545272 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456649 0.000000 19 C 2.745523 2.359609 1.341825 0.000000 20 C 2.445112 2.738403 2.363621 1.328675 0.000000 21 C 2.636850 3.726715 4.044293 3.615657 2.649892 22 C 3.096321 4.133906 4.643025 4.572941 3.880845 23 C 4.720919 5.567110 6.299822 6.603918 6.139710 24 C 4.842341 5.577570 6.000025 6.180787 5.786188 25 C 6.106199 6.669300 6.902930 7.108102 6.858678 26 C 7.185487 7.738300 8.086020 8.398579 8.166586 27 C 8.395233 8.845975 9.060677 9.374239 9.232124 28 C 8.671359 9.023266 9.012011 9.237287 9.179297 29 C 7.811023 8.135622 7.976638 8.089785 8.045872 30 C 6.495176 6.917387 6.853961 6.941744 6.802560 31 C 10.040002 10.321385 10.227147 10.456848 10.465251 32 H 5.615899 6.274306 6.965796 6.538000 5.694152 33 H 5.520042 6.125464 6.004307 4.883112 3.866448 34 H 1.082884 2.109482 3.402504 3.827956 3.433445 35 H 3.300602 2.195940 1.088186 2.160659 3.330568 36 H 3.478975 4.380945 4.358147 3.684006 2.728034 37 H 5.538278 6.326263 7.149104 7.560670 7.142146 38 H 7.237696 7.865500 8.397090 8.771783 8.476599 39 H 9.261983 9.714850 10.001768 10.371982 10.229833 40 H 8.306317 8.542845 8.202790 8.235102 8.266112 41 H 5.936908 6.332973 6.118677 6.072846 5.935492 42 H 4.305258 5.242189 5.253401 4.230490 2.932728 43 H 4.676234 5.872492 6.281184 5.509595 4.187856 21 22 23 24 25 21 C 0.000000 22 C 1.477494 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540215 1.475023 0.000000 26 C 6.096929 4.721634 3.025056 2.507419 1.400788 27 C 7.281518 5.973485 4.408039 3.778604 2.421870 28 C 7.448667 6.305939 5.209625 4.268496 2.793599 29 C 6.486134 5.516514 4.953217 3.763931 2.421398 30 C 5.124806 4.130419 3.771732 2.484810 1.400264 31 C 8.829765 7.726979 6.623919 5.706901 4.232015 32 H 6.321307 7.339929 9.052545 9.476334 10.909271 33 H 4.999047 6.449837 8.782947 8.594972 9.769435 34 H 2.969139 3.077021 4.280079 4.703087 6.054308 35 H 4.841405 5.243146 6.652529 6.263886 6.981106 36 H 1.085548 2.129266 4.483625 3.906536 4.937325 37 H 4.931064 3.482313 1.080016 2.211308 2.944220 38 H 6.291832 4.839861 2.725627 2.734127 2.161297 39 H 8.227158 6.869152 5.071904 4.655411 3.406643 40 H 6.949114 6.155196 5.896385 4.634514 3.406246 41 H 4.466458 3.729729 4.035382 2.673208 2.145417 42 H 2.752655 4.145294 6.481074 6.199353 7.341286 43 H 3.076894 4.101363 6.080541 6.111885 7.380161 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455986 1.438417 2.456758 3.724438 32 H 11.926646 13.249839 13.639913 12.770326 11.392992 33 H 11.046671 12.169625 12.156905 11.016217 9.767022 34 H 6.987798 8.268455 8.716426 7.998884 6.666678 35 H 8.113946 8.972593 8.842529 7.824521 6.827642 36 H 6.255951 7.319314 7.302884 6.216883 4.927165 37 H 2.915013 4.248632 5.283821 5.309243 4.310800 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083500 42 H 8.599466 9.712764 9.737407 8.652881 7.386941 43 H 8.469087 9.680987 9.932949 9.029770 7.719470 31 32 33 34 35 31 C 0.000000 32 H 15.055170 0.000000 33 H 13.448012 4.165316 0.000000 34 H 10.114875 5.563433 6.090495 0.000000 35 H 9.972527 8.010229 6.995507 4.185515 0.000000 36 H 8.621949 6.890956 4.865840 3.979689 5.081212 37 H 6.626592 9.742627 9.760778 4.969245 7.443533 38 H 4.587935 11.772311 11.255365 6.879541 8.490264 39 H 2.672045 14.060922 13.147959 9.054640 9.897642 40 H 2.673183 13.251740 11.202821 8.614134 7.985120 41 H 4.603185 10.767608 8.885543 6.259205 6.130198 42 H 11.044847 5.193443 2.568810 4.792212 6.214308 43 H 11.292352 4.797405 3.536039 4.764024 7.282513 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605415 2.255859 0.000000 39 H 8.318898 4.703388 2.462614 0.000000 40 H 6.540227 6.331024 4.957273 4.297940 0.000000 41 H 4.123419 4.781241 4.293426 4.957438 2.486198 42 H 2.492688 7.489865 8.827329 10.679797 8.921248 43 H 3.226478 6.963453 8.497797 10.548307 9.471213 41 42 43 41 H 0.000000 42 H 6.571089 0.000000 43 H 7.095889 1.782416 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): 0.3255868 0.0636694 0.0617262 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 2864.6315746369 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000033 -0.000025 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2198. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2326 1842. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2198. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2774 1247. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 3 cycles NFock= 3 Conv=0.82D-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 0.000001691 -0.000000389 -0.000000042 2 9 -0.000000680 -0.000002215 0.000000386 3 9 -0.000001899 0.000001328 -0.000000101 4 8 0.000001190 0.000000700 -0.000000233 5 1 0.000001200 0.000000911 -0.000000169 6 7 -0.000000629 0.000002446 -0.000000346 7 7 0.000000659 0.000001761 -0.000000296 8 7 -0.000000098 0.000002168 -0.000000329 9 7 0.000000244 -0.000000126 0.000000035 10 7 -0.000000262 -0.000002105 0.000000382 11 6 0.000000344 0.000002038 -0.000000454 12 6 -0.000000768 0.000002500 -0.000000416 13 6 0.000000045 0.000002081 -0.000000320 14 6 0.000000141 0.000000920 -0.000000188 15 6 -0.000000614 0.000000431 0.000000074 16 6 -0.000000172 -0.000000701 0.000000161 17 6 -0.000000786 -0.000001543 0.000000301 18 6 -0.000001967 -0.000001006 0.000000245 19 6 -0.000002047 -0.000000457 0.000000225 20 6 -0.000001495 0.000000478 -0.000000074 21 6 -0.000000074 0.000000707 -0.000000177 22 6 0.000000457 -0.000000027 -0.000000053 23 6 0.000001660 -0.000000933 0.000000069 24 6 0.000000857 -0.000000690 0.000000124 25 6 0.000000641 -0.000001015 0.000000095 26 6 0.000001360 -0.000001494 0.000000141 27 6 0.000001073 -0.000002016 0.000000188 28 6 0.000000195 -0.000001596 0.000000164 29 6 -0.000000439 -0.000000978 0.000000006 30 6 -0.000000310 -0.000000841 0.000000114 31 6 -0.000000144 -0.000001747 0.000000585 32 1 0.000000674 0.000001757 -0.000000293 33 1 -0.000001420 0.000002855 -0.000000392 34 1 0.000000514 -0.000000827 0.000000116 35 1 -0.000002342 -0.000001779 0.000000413 36 1 -0.000000596 0.000001036 -0.000000125 37 1 0.000002283 -0.000001352 0.000000094 38 1 0.000002074 -0.000001604 0.000000178 39 1 0.000001642 -0.000002129 0.000000324 40 1 -0.000001267 -0.000000916 0.000000248 41 1 -0.000000850 -0.000000451 0.000000125 42 1 -0.000000689 0.000002304 -0.000000350 43 1 0.000000601 0.000002516 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002855 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 0.000000323 RMS 0.000000057 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= 2.68D-11 DEPred=-3.14D-11 R=-8.56D-01 Trust test=-8.56D-01 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52126 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-5.86623438D-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: 0.58964 0.41036 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 -0.00000 0.00000 0.00000 3.29601 R2 3.24046 0.00000 0.00000 -0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 -0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 -0.00000 0.00000 0.00000 2.55942 R8 2.49502 -0.00000 -0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 0.00000 2.55234 R10 2.49668 0.00000 -0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 -0.00000 0.00000 2.53699 R12 2.74779 0.00000 -0.00000 0.00000 -0.00000 2.74779 R13 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-0.00000 -0.00133 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 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 0.000010 0.000004 NO Predicted change in Energy=-1.163467D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582840 5.331220 7.264130 2 9 0 -1.125981 7.964993 3.820180 3 9 0 3.877143 9.621365 3.832089 4 8 0 3.100029 5.639934 4.899417 5 1 0 3.275049 5.388969 3.970577 6 7 0 5.296557 7.400538 0.961303 7 7 0 4.416018 5.999719 2.488761 8 7 0 4.967716 7.072030 3.097041 9 7 0 2.037239 7.549117 8.475043 10 7 0 -0.334675 9.377289 15.478937 11 6 0 4.635387 6.244776 1.209166 12 6 0 5.483607 7.895687 2.170869 13 6 0 4.926127 7.189484 4.545759 14 6 0 3.519071 6.945278 5.055740 15 6 0 2.407034 8.020756 4.910692 16 6 0 1.047496 7.532824 4.565256 17 6 0 0.103335 8.392364 4.139232 18 6 0 0.339799 9.824234 4.264373 19 6 0 1.628911 10.191373 4.201978 20 6 0 2.656159 9.361257 4.347054 21 6 0 3.043492 7.598255 6.287087 22 6 0 2.260628 6.935974 7.350806 23 6 0 0.956750 5.544724 8.846180 24 6 0 1.298756 6.773337 9.341063 25 6 0 0.947359 7.316158 10.666791 26 6 0 0.338734 6.517166 11.643210 27 6 0 0.005302 7.042943 12.881139 28 6 0 0.283826 8.385905 13.160696 29 6 0 0.896882 9.192552 12.196421 30 6 0 1.224936 8.656960 10.959950 31 6 0 -0.058785 8.935550 14.445045 32 1 0 4.306288 5.565831 0.436144 33 1 0 5.967374 8.828031 2.423278 34 1 0 0.817122 6.480117 4.671899 35 1 0 -0.478044 10.459527 4.598562 36 1 0 3.666283 8.391679 6.688364 37 1 0 0.375553 4.764140 9.314509 38 1 0 0.130029 5.471806 11.442382 39 1 0 -0.464756 6.421767 13.635160 40 1 0 1.110881 10.231579 12.420669 41 1 0 1.699809 9.271340 10.204301 42 1 0 5.297165 8.175356 4.815686 43 1 0 5.570554 6.422097 4.984058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112265 0.000000 3 F 5.953828 5.270195 0.000000 4 O 2.826488 4.942652 4.194626 0.000000 5 H 3.703295 5.101724 4.277250 0.977936 0.000000 6 N 7.602591 7.052715 3.897207 4.840785 4.145918 7 N 5.592668 6.028991 3.900158 2.769934 1.967385 8 N 5.643796 6.201085 2.868581 2.964408 2.541826 9 N 2.567461 5.643285 5.407077 4.190419 5.146711 10 N 9.355779 11.770614 12.387415 11.734192 12.703509 11 C 6.842164 6.555144 4.342350 4.042414 3.195046 12 C 6.908963 6.812613 2.884154 4.267885 3.794774 13 C 4.692574 6.144583 2.742943 2.420912 2.509731 14 C 3.351292 4.913546 2.964284 1.379840 1.912910 15 C 3.667638 3.697908 2.426222 2.479654 2.926358 16 C 3.523857 2.337929 3.592553 2.812043 3.148293 17 C 4.617848 1.340022 3.980754 4.139315 4.371338 18 C 5.543542 2.408858 3.569429 5.052773 5.326686 19 C 5.744561 3.562579 2.348674 4.833861 5.081968 20 C 5.089453 4.065924 1.350425 3.788188 4.037800 21 C 2.868372 4.858459 3.288611 2.400801 3.209482 22 C 1.744174 4.999332 4.712304 2.897175 3.853339 23 C 1.714776 5.954506 7.091460 4.492176 5.400951 24 C 2.544416 6.146506 6.716259 4.925181 5.887642 25 C 3.990228 7.183022 7.785292 6.380151 7.346529 26 C 4.704319 8.089585 9.119759 7.339825 8.292411 27 C 6.080248 9.177742 10.174709 8.674886 9.634572 28 C 6.766685 9.455684 10.072795 9.149868 10.118662 29 C 6.301422 8.704038 8.889763 8.409591 9.369494 30 C 4.984749 7.548638 7.666203 7.024847 7.983361 31 C 8.200711 10.722343 11.340049 10.581030 11.550202 32 H 7.354835 6.835000 5.306973 4.623998 3.686048 33 H 7.408487 7.280925 2.642574 4.951454 4.633562 34 H 2.936997 2.589581 4.465025 2.443222 2.779184 35 H 6.136125 2.692286 4.500850 6.010125 6.339609 36 H 3.746818 5.601280 3.116873 3.330627 4.068869 37 H 2.446054 6.533584 8.118540 5.261447 6.111882 38 H 4.425858 8.117358 9.443318 7.187458 8.107150 39 H 6.780263 9.957540 11.188821 9.467427 10.414268 40 H 7.129247 9.171116 9.043687 9.033779 9.976901 41 H 4.917604 7.102720 6.743025 6.579478 7.510892 42 H 5.280170 6.503238 2.252747 3.356007 3.545013 43 H 4.721292 6.969844 3.798683 2.592767 2.713640 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191552 6.625315 6.143144 0.000000 10 N 15.696497 14.238038 13.665318 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431802 12 C 1.320307 2.198976 1.342515 7.193064 14.599733 13 C 3.609721 2.430431 1.454067 4.890224 12.328703 14 C 4.486773 2.878885 2.439496 3.775193 11.375811 15 C 4.932716 3.739834 3.278186 3.614387 11.002043 16 C 5.573194 4.243722 4.211426 4.033149 11.154411 17 C 6.168671 5.200772 5.147003 4.821857 11.390823 18 C 6.430710 5.864748 5.509528 5.078110 11.243714 19 C 5.634036 5.317240 4.700937 5.040569 11.475548 20 C 4.720109 4.224961 3.485167 4.550517 11.526672 21 C 5.786136 4.343549 3.762439 2.408758 9.953245 22 C 7.089318 5.400163 5.043942 1.299907 8.874803 23 C 9.189628 7.251919 7.174477 2.307117 7.768513 24 C 9.305706 7.567684 7.248331 1.377382 6.864559 25 C 10.635748 8.980244 8.574613 2.458834 5.389677 26 C 11.809466 10.034736 9.735110 3.739936 4.831830 27 C 13.046369 11.337735 10.970641 4.878386 3.509033 28 C 13.225869 11.690127 11.177757 5.072475 2.596080 29 C 12.198210 10.808198 10.191517 4.224919 3.510808 30 C 10.868745 9.434244 8.851313 2.839350 4.834512 31 C 14.589285 13.099454 12.550523 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585215 16.197264 33 H 2.150605 3.226506 2.129980 7.328401 14.507507 34 H 5.889060 4.236617 4.478612 4.134653 11.247770 35 H 7.478843 6.949316 6.586806 5.461157 10.935006 36 H 6.036504 4.890832 4.041387 2.560453 9.708412 37 H 10.047036 8.027631 8.066674 3.349926 7.732124 38 H 11.843396 9.940610 9.777968 4.093625 5.635825 39 H 13.956266 12.175479 11.873776 5.844459 3.485907 40 H 12.524047 11.290499 10.572984 4.860217 3.488903 41 H 10.093043 8.809702 8.125844 2.463786 5.654391 42 H 3.931490 3.305207 2.068721 4.940667 12.118877 43 H 4.149094 2.781702 2.084865 5.093277 12.399491 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539608 0.000000 14 C 4.066078 3.617341 1.516419 0.000000 15 C 4.671291 4.121598 2.677689 1.553807 0.000000 16 C 5.078914 5.054091 3.893846 2.587367 1.485176 17 C 5.808348 5.750518 4.987134 3.821164 2.457697 18 C 6.371725 5.878844 5.296743 4.361469 2.818461 19 C 5.794087 4.924861 4.472265 3.852109 2.412328 20 C 4.845218 3.857219 3.147830 2.661542 1.475362 21 C 5.491021 4.794358 2.596850 1.472674 1.574181 22 C 6.620949 6.175790 3.877814 2.617459 2.674386 23 C 8.505670 8.401145 6.079047 4.784817 4.870536 24 C 8.805693 8.377608 6.027100 4.829426 4.734186 25 C 10.207648 9.648528 7.301622 6.183458 5.979949 26 C 11.287369 10.867165 8.477618 7.327523 7.201767 27 C 12.582118 12.060218 9.680627 8.578635 8.381674 28 C 12.898045 12.167757 9.858981 8.844915 8.526658 29 C 11.974371 11.100972 8.875794 7.931925 7.532298 30 C 10.607902 9.796109 7.549446 6.561448 6.196420 31 C 14.299091 13.507583 11.220247 10.243109 9.890450 32 H 1.080202 3.134259 4.461994 4.885003 5.445678 33 H 3.149835 1.080281 2.876449 4.058178 4.417572 34 H 5.159947 5.480426 4.171695 2.768436 2.226749 35 H 7.443071 6.928799 6.316727 5.341899 3.790608 36 H 5.964056 4.894531 2.761020 2.186140 2.209844 37 H 9.275508 9.323647 7.023603 5.725049 5.841753 38 H 11.207785 10.977110 8.574169 7.378748 7.371897 39 H 13.433097 12.999439 10.595670 9.473721 9.323105 40 H 12.410259 11.385760 9.264160 8.416730 7.935207 41 H 9.934292 8.985854 6.838300 5.935315 5.485109 42 H 4.143920 2.666089 1.087415 2.175394 2.895822 43 H 3.893044 3.176958 1.093744 2.118358 3.545272 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456649 0.000000 19 C 2.745523 2.359609 1.341825 0.000000 20 C 2.445112 2.738403 2.363621 1.328675 0.000000 21 C 2.636850 3.726715 4.044293 3.615657 2.649892 22 C 3.096321 4.133907 4.643026 4.572943 3.880846 23 C 4.720920 5.567112 6.299824 6.603920 6.139711 24 C 4.842343 5.577573 6.000029 6.180790 5.786190 25 C 6.106202 6.669305 6.902936 7.108107 6.858681 26 C 7.185495 7.738312 8.086033 8.398589 8.166591 27 C 8.395240 8.845987 9.060691 9.374249 9.232130 28 C 8.671362 9.023272 9.012019 9.237293 9.179300 29 C 7.811022 8.135620 7.976637 8.089785 8.045873 30 C 6.495173 6.917383 6.853958 6.941743 6.802560 31 C 10.040006 10.321391 10.227155 10.456855 10.465255 32 H 5.615902 6.274309 6.965800 6.538004 5.694155 33 H 5.520039 6.125460 6.004303 4.883108 3.866445 34 H 1.082884 2.109482 3.402504 3.827956 3.433445 35 H 3.300602 2.195940 1.088186 2.160659 3.330568 36 H 3.478975 4.380945 4.358147 3.684006 2.728033 37 H 5.538278 6.326264 7.149105 7.560671 7.142147 38 H 7.237707 7.865518 8.397109 8.771796 8.476605 39 H 9.261993 9.714867 10.001787 10.371996 10.229840 40 H 8.306312 8.542837 8.202784 8.235099 8.266112 41 H 5.936900 6.332961 6.118665 6.072839 5.935489 42 H 4.305258 5.242190 5.253401 4.230491 2.932728 43 H 4.676234 5.872492 6.281184 5.509595 4.187856 21 22 23 24 25 21 C 0.000000 22 C 1.477494 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540215 1.475022 0.000000 26 C 6.096928 4.721633 3.025056 2.507419 1.400788 27 C 7.281517 5.973485 4.408038 3.778604 2.421870 28 C 7.448668 6.305939 5.209624 4.268496 2.793599 29 C 6.486135 5.516515 4.953216 3.763931 2.421398 30 C 5.124807 4.130420 3.771731 2.484810 1.400264 31 C 8.829766 7.726979 6.623919 5.706901 4.232016 32 H 6.321307 7.339929 9.052544 9.476333 10.909271 33 H 4.999046 6.449836 8.782946 8.594970 9.769434 34 H 2.969139 3.077021 4.280080 4.703088 6.054309 35 H 4.841406 5.243148 6.652532 6.263891 6.981113 36 H 1.085548 2.129266 4.483625 3.906536 4.937325 37 H 4.931064 3.482313 1.080016 2.211308 2.944219 38 H 6.291830 4.839859 2.725628 2.734126 2.161297 39 H 8.227157 6.869151 5.071904 4.655411 3.406643 40 H 6.949117 6.155197 5.896384 4.634514 3.406246 41 H 4.466460 3.729730 4.035380 2.673208 2.145417 42 H 2.752655 4.145294 6.481073 6.199352 7.341285 43 H 3.076894 4.101362 6.080539 6.111883 7.380158 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926645 13.249839 13.639913 12.770327 11.392993 33 H 11.046667 12.169622 12.156905 11.016220 9.767024 34 H 6.987805 8.268461 8.716428 7.998881 6.666674 35 H 8.113963 8.972611 8.842539 7.824519 6.827638 36 H 6.255948 7.319312 7.302885 6.216886 4.927169 37 H 2.915014 4.248632 5.283819 5.309240 4.310797 38 H 1.084743 2.134022 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874003 40 H 3.872664 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083500 42 H 8.599461 9.712760 9.737407 8.652885 7.386946 43 H 8.469078 9.680979 9.932947 9.029773 7.719474 31 32 33 34 35 31 C 0.000000 32 H 15.055171 0.000000 33 H 13.448013 4.165316 0.000000 34 H 10.114878 5.563435 6.090492 0.000000 35 H 9.972537 8.010232 6.995503 4.185516 0.000000 36 H 8.621950 6.890956 4.865839 3.979689 5.081213 37 H 6.626591 9.742626 9.760776 4.969245 7.443536 38 H 4.587936 11.772309 11.255358 6.879552 8.490288 39 H 2.672046 14.060922 13.147955 9.054649 9.897666 40 H 2.673183 13.251743 11.202826 8.614129 7.985111 41 H 4.603185 10.767610 8.885548 6.259196 6.130183 42 H 11.044847 5.193443 2.568810 4.792212 6.214308 43 H 11.292350 4.797404 3.536041 4.764024 7.282513 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605409 2.255862 0.000000 39 H 8.318895 4.703389 2.462615 0.000000 40 H 6.540232 6.331022 4.957274 4.297940 0.000000 41 H 4.123426 4.781238 4.293426 4.957439 2.486199 42 H 2.492688 7.489865 8.827320 10.679791 8.921256 43 H 3.226478 6.963452 8.497782 10.548295 9.471221 41 42 43 41 H 0.000000 42 H 6.571098 0.000000 43 H 7.095899 1.782416 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): 0.3255867 0.0636694 0.0617262 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 2864.6314782565 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000016 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2342 1831. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2470. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2280 1517. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 4 cycles NFock= 4 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 0.000001642 -0.000000538 0.000000005 2 9 -0.000000531 -0.000002181 0.000000444 3 9 -0.000001739 0.000001337 -0.000000195 4 8 0.000001197 0.000000720 -0.000000225 5 1 0.000001196 0.000000921 -0.000000194 6 7 -0.000000603 0.000002433 -0.000000391 7 7 0.000000624 0.000001851 -0.000000343 8 7 -0.000000106 0.000002120 -0.000000327 9 7 0.000000146 -0.000000128 0.000000136 10 7 -0.000000292 -0.000002078 0.000000409 11 6 0.000000300 0.000001989 -0.000000432 12 6 -0.000000713 0.000002499 -0.000000374 13 6 0.000000020 0.000002067 -0.000000333 14 6 0.000000185 0.000000860 -0.000000205 15 6 -0.000000453 0.000000308 0.000000193 16 6 -0.000000254 -0.000000730 0.000000089 17 6 -0.000000993 -0.000001387 0.000000206 18 6 -0.000001876 -0.000000957 0.000000315 19 6 -0.000002292 -0.000000563 0.000000245 20 6 -0.000001588 0.000000629 -0.000000069 21 6 -0.000000020 0.000000733 -0.000000270 22 6 0.000000437 0.000000044 -0.000000009 23 6 0.000001663 -0.000000917 0.000000118 24 6 0.000000913 -0.000000677 -0.000000005 25 6 0.000000634 -0.000001020 0.000000122 26 6 0.000001307 -0.000001460 0.000000173 27 6 0.000001051 -0.000001806 0.000000213 28 6 0.000000156 -0.000001518 0.000000307 29 6 -0.000000492 -0.000001104 0.000000198 30 6 -0.000000270 -0.000000844 0.000000172 31 6 -0.000000018 -0.000001936 0.000000179 32 1 0.000000660 0.000001761 -0.000000308 33 1 -0.000001392 0.000002859 -0.000000386 34 1 0.000000514 -0.000000901 0.000000119 35 1 -0.000002279 -0.000001847 0.000000412 36 1 -0.000000575 0.000001063 -0.000000102 37 1 0.000002310 -0.000001338 0.000000073 38 1 0.000002026 -0.000001586 0.000000162 39 1 0.000001605 -0.000002097 0.000000257 40 1 -0.000001219 -0.000000976 0.000000241 41 1 -0.000000795 -0.000000469 0.000000150 42 1 -0.000000685 0.000002337 -0.000000340 43 1 0.000000601 0.000002527 -0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002859 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 0.000000194 RMS 0.000000044 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= 1.09D-11 DEPred=-1.16D-11 R=-9.38D-01 Trust test=-9.38D-01 RLast= 3.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52126 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-3.80665884D-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= 2.24700254D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 -0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60287 -0.00000 0.00000 -0.00000 -0.00000 2.60287 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 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2.58511 R35 2.04093 -0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 -0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 -0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 -0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 -0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 -0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10533 0.00000 0.00000 -0.00000 -0.00000 2.10532 A26 2.03695 -0.00000 0.00000 0.00000 0.00000 2.03695 A27 2.14564 0.00000 0.00000 0.00000 0.00000 2.14564 A28 1.94359 -0.00000 0.00000 -0.00000 -0.00000 1.94359 A29 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A30 2.10554 0.00000 0.00000 0.00000 0.00000 2.10555 A31 2.10126 0.00000 0.00000 0.00000 0.00000 2.10126 A32 2.08428 -0.00000 0.00000 -0.00000 -0.00000 2.08428 A33 2.09755 -0.00000 0.00000 0.00000 0.00000 2.09755 A34 2.11203 -0.00000 0.00000 0.00000 0.00000 2.11203 A35 2.07474 0.00000 0.00000 -0.00000 -0.00000 2.07474 A36 2.07906 -0.00000 0.00000 -0.00000 -0.00000 2.07906 A37 2.00525 -0.00000 0.00000 -0.00000 -0.00000 2.00525 A38 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 A39 2.18534 0.00000 0.00000 0.00000 0.00000 2.18534 A40 2.17334 0.00000 0.00000 0.00000 0.00000 2.17335 A41 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 A42 2.13774 0.00000 0.00000 0.00000 0.00000 2.13774 A43 2.07011 -0.00000 0.00000 -0.00000 -0.00000 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0.00002 1.19652 D23 2.27396 0.00000 0.00000 0.00002 0.00002 2.27398 D24 0.12416 0.00000 0.00000 0.00002 0.00002 0.12418 D25 -1.95425 0.00000 0.00000 0.00002 0.00002 -1.95422 D26 -0.00626 -0.00000 0.00000 -0.00000 -0.00000 -0.00626 D27 -3.13653 -0.00000 0.00000 -0.00000 -0.00000 -3.13653 D28 -0.00356 0.00000 0.00000 0.00000 0.00000 -0.00356 D29 -3.13754 0.00000 0.00000 0.00000 0.00000 -3.13754 D30 1.19151 0.00000 0.00000 -0.00000 -0.00000 1.19150 D31 -1.32025 0.00000 0.00000 -0.00000 -0.00000 -1.32025 D32 -2.62308 0.00000 0.00000 -0.00000 -0.00000 -2.62308 D33 -2.98485 0.00000 0.00000 -0.00000 -0.00000 -2.98486 D34 0.78658 0.00000 0.00000 -0.00000 -0.00000 0.78657 D35 -0.51625 0.00000 0.00000 -0.00000 -0.00000 -0.51626 D36 -0.88075 -0.00000 0.00000 -0.00000 -0.00000 -0.88075 D37 2.89068 -0.00000 0.00000 -0.00000 -0.00000 2.89068 D38 1.58785 0.00000 0.00000 -0.00000 -0.00000 1.58785 D39 -0.04510 0.00000 0.00000 0.00000 0.00000 -0.04509 D40 -2.56303 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00599 D96 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12768 0.00000 0.00000 0.00000 0.00000 3.12769 D100 -0.00898 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14006 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00337 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 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 0.000030 0.000004 NO Predicted change in Energy=-1.803232D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582871 5.331207 7.264139 2 9 0 -1.125992 7.964973 3.820222 3 9 0 3.877122 9.621362 3.832067 4 8 0 3.100044 5.639930 4.899415 5 1 0 3.275054 5.388970 3.970573 6 7 0 5.296561 7.400545 0.961294 7 7 0 4.416006 5.999735 2.488750 8 7 0 4.967715 7.072039 3.097031 9 7 0 2.037247 7.549114 8.475043 10 7 0 -0.334701 9.377307 15.478919 11 6 0 4.635378 6.244791 1.209156 12 6 0 5.483616 7.895691 2.170861 13 6 0 4.926130 7.189493 4.545750 14 6 0 3.519078 6.945277 5.055737 15 6 0 2.407036 8.020749 4.910696 16 6 0 1.047496 7.532811 4.565271 17 6 0 0.103326 8.392348 4.139261 18 6 0 0.339785 9.824220 4.264406 19 6 0 1.628895 10.191361 4.201996 20 6 0 2.656149 9.361251 4.347055 21 6 0 3.043502 7.598251 6.287086 22 6 0 2.260644 6.935967 7.350809 23 6 0 0.956776 5.544713 8.846187 24 6 0 1.298768 6.773332 9.341064 25 6 0 0.947362 7.316158 10.666788 26 6 0 0.338690 6.517181 11.643191 27 6 0 0.005252 7.042963 12.881116 28 6 0 0.283816 8.385914 13.160686 29 6 0 0.896918 9.192546 12.196427 30 6 0 1.224978 8.656949 10.959959 31 6 0 -0.058804 8.935564 14.445030 32 1 0 4.306271 5.565851 0.436133 33 1 0 5.967393 8.828030 2.423271 34 1 0 0.817129 6.480103 4.671911 35 1 0 -0.478056 10.459508 4.598610 36 1 0 3.666292 8.391677 6.688362 37 1 0 0.375589 4.764124 9.314520 38 1 0 0.129950 5.471831 11.442353 39 1 0 -0.464844 6.421800 13.635124 40 1 0 1.110947 10.231565 12.420685 41 1 0 1.699885 9.271317 10.204323 42 1 0 5.297161 8.175368 4.815675 43 1 0 5.570565 6.422112 4.984048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112263 0.000000 3 F 5.953834 5.270191 0.000000 4 O 2.826489 4.942657 4.194626 0.000000 5 H 3.703296 5.101725 4.277244 0.977936 0.000000 6 N 7.602599 7.052746 3.897200 4.840791 4.145924 7 N 5.592667 6.028989 3.900138 2.769932 1.967385 8 N 5.643798 6.201096 2.868574 2.964409 2.541830 9 N 2.567461 5.643259 5.407086 4.190421 5.146711 10 N 9.355780 11.770558 12.387420 11.734196 12.703511 11 C 6.842167 6.555156 4.342332 4.042416 3.195048 12 C 6.908970 6.812643 2.884158 4.267890 3.794780 13 C 4.692574 6.144587 2.742945 2.420913 2.509734 14 C 3.351292 4.913548 2.964287 1.379840 1.912909 15 C 3.667640 3.697909 2.426223 2.479655 2.926354 16 C 3.523859 2.337929 3.592550 2.812046 3.148291 17 C 4.617847 1.340022 3.980751 4.139318 4.371338 18 C 5.543539 2.408859 3.569429 5.052776 5.326686 19 C 5.744558 3.562577 2.348675 4.833860 5.081964 20 C 5.089456 4.065924 1.350424 3.788189 4.037796 21 C 2.868373 4.858455 3.288620 2.400802 3.209482 22 C 1.744174 4.999320 4.712313 2.897177 3.853339 23 C 1.714776 5.954487 7.091466 4.492179 5.400952 24 C 2.544417 6.146476 6.716267 4.925184 5.887643 25 C 3.990229 7.182982 7.785299 6.380154 7.346530 26 C 4.704319 8.089514 9.119764 7.339833 8.292416 27 C 6.080248 9.177669 10.174714 8.674893 9.634577 28 C 6.766686 9.455634 10.072801 9.149872 10.118664 29 C 6.301423 8.704017 8.889771 8.409591 9.369493 30 C 4.984750 7.548625 7.666213 7.024846 7.983359 31 C 8.200713 10.722289 11.340054 10.581034 11.550203 32 H 7.354837 6.835007 5.306949 4.623999 3.686049 33 H 7.408496 7.280965 2.642596 4.951461 4.633570 34 H 2.937000 2.589582 4.465021 2.443225 2.779180 35 H 6.136118 2.692288 4.500850 6.010126 6.339607 36 H 3.746817 5.601276 3.116889 3.330628 4.068869 37 H 2.446053 6.533567 8.118547 5.261448 6.111882 38 H 4.425858 8.117267 9.443324 7.187471 8.107160 39 H 6.780264 9.957450 11.188825 9.467436 10.414275 40 H 7.129249 9.171112 9.043696 9.033776 9.976897 41 H 4.917606 7.102737 6.743037 6.579473 7.510887 42 H 5.280169 6.503237 2.252752 3.356008 3.545015 43 H 4.721291 6.969849 3.798686 2.592768 2.713648 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191558 6.625312 6.143147 0.000000 10 N 15.696501 14.238036 13.665322 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431801 12 C 1.320307 2.198975 1.342515 7.193072 14.599740 13 C 3.609721 2.430432 1.454067 4.890227 12.328709 14 C 4.486778 2.878880 2.439497 3.775195 11.375812 15 C 4.932726 3.739823 3.278186 3.614381 11.002032 16 C 5.573212 4.243715 4.211431 4.033137 11.154387 17 C 6.168698 5.200768 5.147012 4.821835 11.390779 18 C 6.430736 5.864743 5.509536 5.078085 11.243663 19 C 5.634055 5.317229 4.700940 5.040551 11.475512 20 C 4.720118 4.224947 3.485166 4.550513 11.526658 21 C 5.786141 4.343544 3.762439 2.408758 9.953245 22 C 7.089324 5.400160 5.043944 1.299907 8.874803 23 C 9.189635 7.251918 7.174479 2.307117 7.768515 24 C 9.305713 7.567683 7.248334 1.377382 6.864559 25 C 10.635754 8.980243 8.574617 2.458834 5.389677 26 C 11.809477 10.034741 9.735121 3.739939 4.831830 27 C 13.046377 11.337739 10.970652 4.878388 3.509033 28 C 13.225873 11.690126 11.177760 5.072475 2.596079 29 C 12.198210 10.808191 10.191513 4.224916 3.510808 30 C 10.868746 9.434237 8.851308 2.839347 4.834513 31 C 14.589289 13.099452 12.550526 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585212 16.197260 33 H 2.150605 3.226506 2.129979 7.328412 14.507517 34 H 5.889075 4.236609 4.478616 4.134644 11.247752 35 H 7.478871 6.949311 6.586813 5.461124 10.934936 36 H 6.036508 4.890828 4.041387 2.560455 9.708414 37 H 10.047043 8.027629 8.066676 3.349925 7.732127 38 H 11.843411 9.940621 9.777987 4.093631 5.635824 39 H 13.956278 12.175487 11.873791 5.844462 3.485906 40 H 12.524044 11.290488 10.572974 4.860213 3.488904 41 H 10.093040 8.809689 8.125831 2.463779 5.654391 42 H 3.931489 3.305207 2.068721 4.940669 12.118882 43 H 4.149092 2.781712 2.084866 5.093281 12.399503 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617348 1.516418 0.000000 15 C 4.671288 4.121611 2.677687 1.553806 0.000000 16 C 5.078917 5.054111 3.893848 2.587367 1.485177 17 C 5.808357 5.750546 4.987137 3.821165 2.457697 18 C 6.371733 5.878873 5.296744 4.361469 2.818461 19 C 5.794087 4.924884 4.472263 3.852107 2.412326 20 C 4.845212 3.857234 3.147829 2.661542 1.475363 21 C 5.491020 4.794365 2.596849 1.472674 1.574181 22 C 6.620950 6.175797 3.877815 2.617460 2.674384 23 C 8.505673 8.401152 6.079049 4.784818 4.870534 24 C 8.805694 8.377616 6.027104 4.829427 4.734181 25 C 10.207649 9.648535 7.301626 6.183459 5.979941 26 C 11.287374 10.867179 8.477634 7.327529 7.201754 27 C 12.582122 12.060231 9.680642 8.578640 8.381660 28 C 12.898045 12.167764 9.858987 8.844917 8.526649 29 C 11.974367 11.100973 8.875789 7.931922 7.532293 30 C 10.607898 9.796109 7.549439 6.561445 6.196418 31 C 14.299090 13.507590 11.220253 10.243110 9.890439 32 H 1.080202 3.134259 4.461995 4.885001 5.445671 33 H 3.149835 1.080281 2.876447 4.058187 4.417593 34 H 5.159949 5.480442 4.171696 2.768436 2.226750 35 H 7.443080 6.928827 6.316725 5.341897 3.790606 36 H 5.964055 4.894536 2.761019 2.186141 2.209844 37 H 9.275511 9.323654 7.023604 5.725049 5.841751 38 H 11.207795 10.977130 8.574196 7.378759 7.371882 39 H 13.433104 12.999456 10.595691 9.473729 9.323088 40 H 12.410252 11.385755 9.264147 8.416724 7.935206 41 H 9.934284 8.985849 6.838282 5.935307 5.485114 42 H 4.143919 2.666088 1.087416 2.175393 2.895818 43 H 3.893049 3.176951 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359607 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636849 3.726711 4.044287 3.615652 2.649893 22 C 3.096316 4.133897 4.643014 4.572933 3.880846 23 C 4.720912 5.567096 6.299808 6.603908 6.139709 24 C 4.842329 5.577549 6.000002 6.180771 5.786185 25 C 6.106184 6.669272 6.902900 7.108082 6.858673 26 C 7.185462 7.738257 8.085974 8.398548 8.166576 27 C 8.395207 8.845930 9.060628 9.374207 9.232113 28 C 8.671341 9.023232 9.011972 9.237261 9.179289 29 C 7.811014 8.135602 7.976613 8.089768 8.045869 30 C 6.495170 6.917372 6.853942 6.941732 6.802558 31 C 10.039983 10.321349 10.227105 10.456821 10.465242 32 H 5.615899 6.274312 6.965801 6.537998 5.694144 33 H 5.520067 6.125498 6.004344 4.883145 3.866472 34 H 1.082884 2.109482 3.402504 3.827953 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380941 4.358141 3.684002 2.728037 37 H 5.538272 6.326251 7.149091 7.560661 7.142146 38 H 7.237665 7.865448 8.397037 8.771749 8.476587 39 H 9.261952 9.714798 10.001712 10.371945 10.229819 40 H 8.306313 8.542833 8.202774 8.235092 8.266112 41 H 5.936912 6.332975 6.118676 6.072846 5.935497 42 H 4.305257 5.242188 5.253397 4.230485 2.932723 43 H 4.676236 5.872495 6.281185 5.509593 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540215 1.475023 0.000000 26 C 6.096932 4.721635 3.025055 2.507419 1.400788 27 C 7.281520 5.973486 4.408038 3.778604 2.421870 28 C 7.448667 6.305939 5.209625 4.268496 2.793599 29 C 6.486132 5.516513 4.953218 3.763931 2.421398 30 C 5.124803 4.130418 3.771734 2.484810 1.400264 31 C 8.829765 7.726979 6.623920 5.706901 4.232016 32 H 6.321305 7.339928 9.052545 9.476333 10.909269 33 H 4.999057 6.449847 8.782956 8.594982 9.769445 34 H 2.969139 3.077018 4.280075 4.703079 6.054296 35 H 4.841396 5.243130 6.652509 6.263854 6.981064 36 H 1.085548 2.129266 4.483625 3.906538 4.937327 37 H 4.931064 3.482313 1.080016 2.211308 2.944221 38 H 6.291837 4.839864 2.725624 2.734128 2.161297 39 H 8.227161 6.869154 5.071903 4.655411 3.406643 40 H 6.949111 6.155194 5.896387 4.634514 3.406246 41 H 4.466453 3.729726 4.035384 2.673208 2.145416 42 H 2.752653 4.145293 6.481074 6.199355 7.341289 43 H 3.076892 4.101363 6.080542 6.111889 7.380167 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926646 13.249838 13.639910 12.770322 11.392988 33 H 11.046685 12.169639 12.156916 11.016223 9.767027 34 H 6.987777 8.268434 8.716412 7.998878 6.666675 35 H 8.113885 8.972529 8.842476 7.824485 6.827614 36 H 6.255957 7.319320 7.302886 6.216880 4.927162 37 H 2.915010 4.248631 5.283823 5.309246 4.310803 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599476 9.712774 9.737411 8.652878 7.386936 43 H 8.469105 9.681004 9.932957 9.029767 7.719465 31 32 33 34 35 31 C 0.000000 32 H 15.055167 0.000000 33 H 13.448023 4.165316 0.000000 34 H 10.114861 5.563433 6.090515 0.000000 35 H 9.972470 8.010236 6.995544 4.185516 0.000000 36 H 8.621952 6.890954 4.865848 3.979689 5.081202 37 H 6.626594 9.742627 9.760785 4.969241 7.443515 38 H 4.587935 11.772313 11.255383 6.879513 8.490195 39 H 2.672046 14.060923 13.147976 9.054614 9.897568 40 H 2.673183 13.251735 11.202824 8.614133 7.985095 41 H 4.603185 10.767603 8.885545 6.259211 6.130192 42 H 11.044852 5.193442 2.568808 4.792211 6.214301 43 H 11.292361 4.797411 3.536028 4.764027 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605425 2.255850 0.000000 39 H 8.318906 4.703386 2.462614 0.000000 40 H 6.540221 6.331029 4.957273 4.297940 0.000000 41 H 4.123409 4.781245 4.293426 4.957438 2.486198 42 H 2.492686 7.489865 8.827346 10.679812 8.921239 43 H 3.226474 6.963454 8.497825 10.548330 9.471204 41 42 43 41 H 0.000000 42 H 6.571075 0.000000 43 H 7.095872 1.782416 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): 0.3255873 0.0636695 0.0617262 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 2864.6318898208 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000052 -0.000038 0.000025 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1168 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2294. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2928 1772. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001729 -0.000000363 -0.000000029 2 9 -0.000000597 -0.000002195 0.000000401 3 9 -0.000001777 0.000001328 -0.000000138 4 8 0.000001074 0.000000784 -0.000000059 5 1 0.000001253 0.000000887 -0.000000311 6 7 -0.000000686 0.000002470 -0.000000291 7 7 0.000000574 0.000001746 -0.000000339 8 7 -0.000000066 0.000002190 -0.000000267 9 7 0.000000249 -0.000000196 -0.000000036 10 7 -0.000000233 -0.000002106 0.000000340 11 6 0.000000366 0.000001941 -0.000000394 12 6 -0.000000716 0.000002536 -0.000000437 13 6 0.000000007 0.000002077 -0.000000395 14 6 0.000000250 0.000000923 -0.000000202 15 6 -0.000000558 0.000000330 -0.000000001 16 6 -0.000000232 -0.000000725 0.000000129 17 6 -0.000000942 -0.000001373 0.000000302 18 6 -0.000001895 -0.000001262 0.000000288 19 6 -0.000002092 -0.000000253 0.000000168 20 6 -0.000001632 0.000000458 0.000000003 21 6 -0.000000063 0.000000599 -0.000000082 22 6 0.000000451 0.000000101 -0.000000076 23 6 0.000001602 -0.000000945 0.000000059 24 6 0.000000888 -0.000000697 0.000000060 25 6 0.000000629 -0.000001046 0.000000141 26 6 0.000001281 -0.000001456 0.000000230 27 6 0.000001108 -0.000001758 0.000000218 28 6 0.000000191 -0.000001553 0.000000242 29 6 -0.000000527 -0.000001129 0.000000191 30 6 -0.000000284 -0.000000762 0.000000196 31 6 -0.000000113 -0.000001898 0.000000299 32 1 0.000000679 0.000001775 -0.000000322 33 1 -0.000001403 0.000002870 -0.000000401 34 1 0.000000524 -0.000000855 0.000000117 35 1 -0.000002338 -0.000001769 0.000000422 36 1 -0.000000574 0.000001090 -0.000000138 37 1 0.000002282 -0.000001379 0.000000123 38 1 0.000002051 -0.000001645 0.000000160 39 1 0.000001625 -0.000002126 0.000000261 40 1 -0.000001225 -0.000000964 0.000000224 41 1 -0.000000806 -0.000000449 0.000000118 42 1 -0.000000653 0.000002312 -0.000000344 43 1 0.000000599 0.000002485 -0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002870 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 0.000000102 RMS 0.000000023 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= -1.91D-11 DEPred=-1.80D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-5.39918030D-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= 2.24700274D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 -0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60287 0.00000 0.00000 0.00000 0.00000 2.60287 R15 2.18766 -0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 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2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 -0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 -0.00000 0.00000 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-0.00000 -0.00599 D96 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12769 -0.00000 0.00000 -0.00000 -0.00000 3.12769 D100 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14006 -0.00000 0.00000 0.00000 0.00000 -3.14006 D103 3.13534 -0.00000 0.00000 -0.00000 -0.00000 3.13534 D104 -0.00337 -0.00000 0.00000 -0.00000 -0.00000 -0.00337 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00133 0.00000 0.00000 -0.00000 -0.00000 -0.00133 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 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 0.000006 0.000004 NO Predicted change in Energy=-1.095315D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582866 5.331210 7.264137 2 9 0 -1.125990 7.964978 3.820216 3 9 0 3.877126 9.621363 3.832069 4 8 0 3.100041 5.639931 4.899416 5 1 0 3.275054 5.388970 3.970574 6 7 0 5.296559 7.400542 0.961295 7 7 0 4.416010 5.999730 2.488754 8 7 0 4.967715 7.072037 3.097033 9 7 0 2.037246 7.549115 8.475043 10 7 0 -0.334697 9.377303 15.478922 11 6 0 4.635380 6.244786 1.209159 12 6 0 5.483613 7.895690 2.170862 13 6 0 4.926130 7.189492 4.545752 14 6 0 3.519077 6.945278 5.055737 15 6 0 2.407036 8.020751 4.910695 16 6 0 1.047496 7.532815 4.565269 17 6 0 0.103328 8.392352 4.139257 18 6 0 0.339788 9.824223 4.264400 19 6 0 1.628898 10.191364 4.201992 20 6 0 2.656151 9.361253 4.347054 21 6 0 3.043500 7.598253 6.287086 22 6 0 2.260641 6.935970 7.350808 23 6 0 0.956771 5.544716 8.846185 24 6 0 1.298766 6.773333 9.341064 25 6 0 0.947362 7.316158 10.666789 26 6 0 0.338699 6.517178 11.643194 27 6 0 0.005261 7.042958 12.881120 28 6 0 0.283817 8.385912 13.160687 29 6 0 0.896910 9.192547 12.196426 30 6 0 1.224970 8.656951 10.959958 31 6 0 -0.058802 8.935560 14.445033 32 1 0 4.306275 5.565843 0.436137 33 1 0 5.967388 8.828030 2.423270 34 1 0 0.817127 6.480106 4.671910 35 1 0 -0.478053 10.459513 4.598602 36 1 0 3.666291 8.391678 6.688363 37 1 0 0.375582 4.764127 9.314517 38 1 0 0.129966 5.471825 11.442358 39 1 0 -0.464827 6.421793 13.635130 40 1 0 1.110933 10.231567 12.420682 41 1 0 1.699871 9.271322 10.204320 42 1 0 5.297162 8.175367 4.815676 43 1 0 5.570563 6.422110 4.984051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112262 0.000000 3 F 5.953833 5.270192 0.000000 4 O 2.826488 4.942657 4.194626 0.000000 5 H 3.703295 5.101727 4.277245 0.977936 0.000000 6 N 7.602595 7.052741 3.897200 4.840789 4.145921 7 N 5.592665 6.028993 3.900142 2.769932 1.967384 8 N 5.643796 6.201096 2.868575 2.964409 2.541828 9 N 2.567461 5.643263 5.407086 4.190420 5.146711 10 N 9.355780 11.770566 12.387422 11.734195 12.703510 11 C 6.842165 6.555156 4.342335 4.042415 3.195047 12 C 6.908968 6.812637 2.884156 4.267888 3.794778 13 C 4.692573 6.144586 2.742945 2.420913 2.509733 14 C 3.351291 4.913548 2.964287 1.379840 1.912909 15 C 3.667639 3.697909 2.426223 2.479655 2.926355 16 C 3.523858 2.337929 3.592551 2.812046 3.148292 17 C 4.617846 1.340022 3.980751 4.139318 4.371339 18 C 5.543539 2.408858 3.569429 5.052775 5.326687 19 C 5.744558 3.562578 2.348675 4.833860 5.081965 20 C 5.089455 4.065924 1.350424 3.788189 4.037797 21 C 2.868373 4.858455 3.288619 2.400802 3.209482 22 C 1.744174 4.999321 4.712312 2.897176 3.853339 23 C 1.714776 5.954488 7.091466 4.492177 5.400951 24 C 2.544417 6.146480 6.716266 4.925182 5.887642 25 C 3.990229 7.182988 7.785299 6.380153 7.346529 26 C 4.704319 8.089526 9.119765 7.339831 8.292414 27 C 6.080248 9.177681 10.174715 8.674891 9.634575 28 C 6.766686 9.455641 10.072802 9.149871 10.118663 29 C 6.301423 8.704019 8.889772 8.409591 9.369493 30 C 4.984750 7.548626 7.666213 7.024846 7.983359 31 C 8.200712 10.722297 11.340055 10.581033 11.550203 32 H 7.354835 6.835009 5.306954 4.623998 3.686048 33 H 7.408493 7.280956 2.642590 4.951459 4.633567 34 H 2.936998 2.589582 4.465022 2.443225 2.779182 35 H 6.136119 2.692287 4.500850 6.010126 6.339609 36 H 3.746817 5.601277 3.116888 3.330628 4.068869 37 H 2.446053 6.533568 8.118546 5.261447 6.111881 38 H 4.425858 8.117283 9.443324 7.187467 8.107157 39 H 6.780264 9.957465 11.188826 9.467433 10.414273 40 H 7.129248 9.171111 9.043697 9.033777 9.976898 41 H 4.917605 7.102732 6.743037 6.579474 7.510888 42 H 5.280169 6.503237 2.252751 3.356008 3.545014 43 H 4.721291 6.969848 3.798685 2.592769 2.713647 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191556 6.625313 6.143146 0.000000 10 N 15.696500 14.238037 13.665321 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431801 12 C 1.320307 2.198976 1.342515 7.193070 14.599739 13 C 3.609721 2.430432 1.454067 4.890226 12.328708 14 C 4.486777 2.878881 2.439497 3.775194 11.375812 15 C 4.932723 3.739827 3.278187 3.614382 11.002034 16 C 5.573208 4.243718 4.211431 4.033138 11.154390 17 C 6.168693 5.200771 5.147012 4.821839 11.390786 18 C 6.430731 5.864746 5.509536 5.078089 11.243672 19 C 5.634051 5.317233 4.700940 5.040555 11.475520 20 C 4.720116 4.224951 3.485167 4.550514 11.526661 21 C 5.786139 4.343545 3.762439 2.408758 9.953245 22 C 7.089322 5.400160 5.043943 1.299907 8.874803 23 C 9.189632 7.251917 7.174478 2.307117 7.768514 24 C 9.305711 7.567682 7.248333 1.377382 6.864559 25 C 10.635753 8.980243 8.574616 2.458834 5.389677 26 C 11.809474 10.034740 9.735119 3.739938 4.831830 27 C 13.046375 11.337738 10.970649 4.878388 3.509033 28 C 13.225872 11.690126 11.177760 5.072475 2.596079 29 C 12.198211 10.808193 10.191514 4.224917 3.510808 30 C 10.868746 9.434238 8.851309 2.839347 4.834512 31 C 14.589288 13.099452 12.550526 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585213 16.197260 33 H 2.150605 3.226506 2.129980 7.328410 14.507516 34 H 5.889072 4.236613 4.478616 4.134645 11.247753 35 H 7.478866 6.949314 6.586812 5.461130 10.934949 36 H 6.036507 4.890829 4.041387 2.560455 9.708414 37 H 10.047040 8.027628 8.066675 3.349926 7.732126 38 H 11.843407 9.940618 9.777982 4.093630 5.635824 39 H 13.956275 12.175484 11.873788 5.844461 3.485906 40 H 12.524045 11.290491 10.572977 4.860214 3.488903 41 H 10.093041 8.809692 8.125834 2.463781 5.654390 42 H 3.931489 3.305207 2.068721 4.940669 12.118882 43 H 4.149093 2.781709 2.084866 5.093280 12.399500 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617346 1.516419 0.000000 15 C 4.671289 4.121608 2.677688 1.553807 0.000000 16 C 5.078918 5.054107 3.893848 2.587367 1.485177 17 C 5.808357 5.750541 4.987136 3.821165 2.457697 18 C 6.371733 5.878867 5.296744 4.361470 2.818461 19 C 5.794089 4.924879 4.472264 3.852108 2.412326 20 C 4.845214 3.857230 3.147829 2.661542 1.475362 21 C 5.491020 4.794364 2.596849 1.472674 1.574181 22 C 6.620950 6.175795 3.877814 2.617459 2.674384 23 C 8.505671 8.401150 6.079048 4.784817 4.870534 24 C 8.805693 8.377614 6.027103 4.829427 4.734182 25 C 10.207648 9.648534 7.301625 6.183459 5.979943 26 C 11.287372 10.867176 8.477631 7.327528 7.201756 27 C 12.582120 12.060229 9.680639 8.578639 8.381662 28 C 12.898045 12.167763 9.858986 8.844916 8.526651 29 C 11.974368 11.100974 8.875790 7.931923 7.532294 30 C 10.607899 9.796110 7.549441 6.561445 6.196419 31 C 14.299090 13.507589 11.220252 10.243110 9.890441 32 H 1.080202 3.134259 4.461994 4.885001 5.445674 33 H 3.149835 1.080281 2.876448 4.058185 4.417588 34 H 5.159950 5.480439 4.171696 2.768436 2.226750 35 H 7.443081 6.928822 6.316726 5.341898 3.790607 36 H 5.964055 4.894535 2.761019 2.186141 2.209844 37 H 9.275509 9.323651 7.023603 5.725048 5.841751 38 H 11.207791 10.977126 8.574190 7.378757 7.371885 39 H 13.433102 12.999452 10.595687 9.473727 9.323091 40 H 12.410254 11.385757 9.264150 8.416725 7.935206 41 H 9.934287 8.985851 6.838286 5.935309 5.485113 42 H 4.143919 2.666088 1.087416 2.175393 2.895818 43 H 3.893048 3.176953 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745521 2.359607 1.341824 0.000000 20 C 2.445112 2.738404 2.363622 1.328675 0.000000 21 C 2.636849 3.726712 4.044288 3.615653 2.649893 22 C 3.096316 4.133898 4.643016 4.572935 3.880846 23 C 4.720913 5.567098 6.299810 6.603910 6.139709 24 C 4.842331 5.577552 6.000007 6.180775 5.786187 25 C 6.106187 6.669277 6.902906 7.108087 6.858675 26 C 7.185468 7.738266 8.085985 8.398556 8.166579 27 C 8.395212 8.845940 9.060640 9.374215 9.232117 28 C 8.671344 9.023238 9.011981 9.237268 9.179292 29 C 7.811015 8.135604 7.976618 8.089772 8.045870 30 C 6.495170 6.917373 6.853945 6.941735 6.802560 31 C 10.039986 10.321355 10.227114 10.456828 10.465245 32 H 5.615902 6.274314 6.965804 6.538001 5.694148 33 H 5.520061 6.125489 6.004335 4.883136 3.866466 34 H 1.082884 2.109482 3.402504 3.827954 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380942 4.358142 3.684003 2.728037 37 H 5.538272 6.326251 7.149093 7.560662 7.142146 38 H 7.237672 7.865461 8.397051 8.771758 8.476591 39 H 9.261959 9.714809 10.001726 10.371955 10.229824 40 H 8.306312 8.542833 8.202776 8.235094 8.266113 41 H 5.936910 6.332971 6.118673 6.072845 5.935497 42 H 4.305257 5.242188 5.253398 4.230486 2.932724 43 H 4.676236 5.872495 6.281185 5.509593 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540215 1.475023 0.000000 26 C 6.096931 4.721634 3.025055 2.507419 1.400788 27 C 7.281519 5.973486 4.408038 3.778604 2.421870 28 C 7.448668 6.305939 5.209625 4.268496 2.793599 29 C 6.486133 5.516513 4.953218 3.763931 2.421398 30 C 5.124804 4.130418 3.771733 2.484810 1.400264 31 C 8.829765 7.726979 6.623920 5.706901 4.232016 32 H 6.321305 7.339928 9.052543 9.476332 10.909269 33 H 4.999054 6.449844 8.782953 8.594979 9.769443 34 H 2.969139 3.077018 4.280073 4.703079 6.054297 35 H 4.841398 5.243133 6.652512 6.263861 6.981073 36 H 1.085548 2.129266 4.483625 3.906538 4.937327 37 H 4.931064 3.482313 1.080016 2.211308 2.944220 38 H 6.291836 4.839863 2.725625 2.734127 2.161297 39 H 8.227160 6.869153 5.071903 4.655411 3.406643 40 H 6.949112 6.155195 5.896387 4.634514 3.406246 41 H 4.466455 3.729727 4.035383 2.673208 2.145417 42 H 2.752653 4.145293 6.481074 6.199354 7.341289 43 H 3.076891 4.101363 6.080541 6.111887 7.380164 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926644 13.249838 13.639910 12.770323 11.392989 33 H 11.046682 12.169636 12.156915 11.016224 9.767028 34 H 6.987780 8.268437 8.716413 7.998877 6.666673 35 H 8.113900 8.972544 8.842487 7.824491 6.827618 36 H 6.255956 7.319319 7.302886 6.216882 4.927164 37 H 2.915011 4.248631 5.283822 5.309245 4.310802 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083499 42 H 8.599474 9.712772 9.737411 8.652880 7.386939 43 H 8.469099 9.680999 9.932955 9.029768 7.719466 31 32 33 34 35 31 C 0.000000 32 H 15.055167 0.000000 33 H 13.448022 4.165316 0.000000 34 H 10.114862 5.563435 6.090510 0.000000 35 H 9.972483 8.010238 6.995535 4.185516 0.000000 36 H 8.621952 6.890955 4.865847 3.979689 5.081204 37 H 6.626593 9.742625 9.760783 4.969240 7.443519 38 H 4.587935 11.772311 11.255378 6.879519 8.490213 39 H 2.672046 14.060921 13.147972 9.054619 9.897586 40 H 2.673183 13.251737 11.202826 8.614131 7.985098 41 H 4.603185 10.767605 8.885547 6.259207 6.130190 42 H 11.044852 5.193442 2.568809 4.792211 6.214302 43 H 11.292359 4.797410 3.536031 4.764027 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605422 2.255853 0.000000 39 H 8.318904 4.703386 2.462614 0.000000 40 H 6.540224 6.331027 4.957273 4.297940 0.000000 41 H 4.123413 4.781244 4.293426 4.957438 2.486198 42 H 2.492686 7.489865 8.827341 10.679809 8.921244 43 H 3.226473 6.963453 8.497815 10.548323 9.471207 41 42 43 41 H 0.000000 42 H 6.571080 0.000000 43 H 7.095877 1.782416 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): 0.3255873 0.0636695 0.0617262 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 2864.6318702576 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000011 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 2413 1999. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 3293 2688. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001637 -0.000000504 -0.000000040 2 9 -0.000000594 -0.000002198 0.000000417 3 9 -0.000001809 0.000001321 -0.000000132 4 8 0.000001151 0.000000710 -0.000000203 5 1 0.000001221 0.000000907 -0.000000213 6 7 -0.000000526 0.000002382 -0.000000393 7 7 0.000000541 0.000001802 -0.000000355 8 7 -0.000000073 0.000002100 -0.000000286 9 7 0.000000112 -0.000000176 0.000000060 10 7 -0.000000290 -0.000002092 0.000000371 11 6 0.000000278 0.000002030 -0.000000347 12 6 -0.000000766 0.000002534 -0.000000414 13 6 0.000000024 0.000002055 -0.000000371 14 6 0.000000231 0.000001011 -0.000000246 15 6 -0.000000467 0.000000255 0.000000036 16 6 -0.000000307 -0.000000687 0.000000097 17 6 -0.000000932 -0.000001426 0.000000263 18 6 -0.000001808 -0.000001089 0.000000299 19 6 -0.000002164 -0.000000455 0.000000204 20 6 -0.000001617 0.000000624 -0.000000070 21 6 -0.000000073 0.000000697 -0.000000088 22 6 0.000000505 0.000000052 0.000000027 23 6 0.000001712 -0.000000872 0.000000115 24 6 0.000000882 -0.000000659 0.000000069 25 6 0.000000639 -0.000001019 0.000000103 26 6 0.000001326 -0.000001448 0.000000095 27 6 0.000001028 -0.000001856 0.000000191 28 6 0.000000182 -0.000001595 0.000000198 29 6 -0.000000434 -0.000001051 0.000000149 30 6 -0.000000262 -0.000000905 0.000000134 31 6 -0.000000079 -0.000001814 0.000000449 32 1 0.000000661 0.000001781 -0.000000320 33 1 -0.000001381 0.000002880 -0.000000384 34 1 0.000000527 -0.000000902 0.000000108 35 1 -0.000002325 -0.000001784 0.000000455 36 1 -0.000000573 0.000001080 -0.000000131 37 1 0.000002295 -0.000001364 0.000000096 38 1 0.000002002 -0.000001597 0.000000155 39 1 0.000001570 -0.000002116 0.000000272 40 1 -0.000001197 -0.000000955 0.000000256 41 1 -0.000000777 -0.000000469 0.000000151 42 1 -0.000000670 0.000002319 -0.000000336 43 1 0.000000601 0.000002490 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002880 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 0.000000248 RMS 0.000000053 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= -1.36D-12 DEPred=-1.10D-12 R= 1.25D+00 Trust test= 1.25D+00 RLast= 2.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-6.99689685D-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= 2.24700270D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60287 -0.00000 0.00000 -0.00000 -0.00000 2.60287 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 -0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 -0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 -0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 -0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 -0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55227 A2 1.87132 -0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 -0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27676 A8 1.95007 0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 -0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90259 A18 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01183 A23 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10532 0.00000 0.00000 -0.00000 -0.00000 2.10532 A26 2.03695 -0.00000 0.00000 0.00000 0.00000 2.03696 A27 2.14564 0.00000 0.00000 0.00000 0.00000 2.14564 A28 1.94359 0.00000 0.00000 -0.00000 -0.00000 1.94359 A29 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07749 A30 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A31 2.10126 0.00000 0.00000 0.00000 0.00000 2.10126 A32 2.08428 -0.00000 0.00000 -0.00000 -0.00000 2.08428 A33 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A34 2.11204 0.00000 0.00000 0.00000 0.00000 2.11204 A35 2.07474 0.00000 0.00000 -0.00000 -0.00000 2.07474 A36 2.07906 -0.00000 0.00000 -0.00000 -0.00000 2.07906 A37 2.00525 -0.00000 0.00000 -0.00000 -0.00000 2.00525 A38 2.06947 -0.00000 0.00000 0.00000 0.00000 2.06947 A39 2.18534 0.00000 0.00000 0.00000 0.00000 2.18534 A40 2.17335 0.00000 0.00000 0.00000 0.00000 2.17335 A41 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 A42 2.13774 0.00000 0.00000 0.00000 0.00000 2.13774 A43 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07010 A44 2.18258 0.00000 0.00000 -0.00000 -0.00000 2.18258 A45 2.03519 0.00000 0.00000 0.00000 0.00000 2.03519 A46 2.13598 -0.00000 0.00000 -0.00000 -0.00000 2.13597 A47 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A48 1.94494 -0.00000 0.00000 0.00000 0.00000 1.94494 A49 1.99344 -0.00000 0.00000 0.00000 0.00000 1.99344 A50 2.19265 0.00000 0.00000 -0.00000 -0.00000 2.19265 A51 2.09703 -0.00000 0.00000 0.00000 0.00000 2.09703 A52 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A53 2.10199 -0.00000 0.00000 -0.00000 -0.00000 2.10199 A54 2.24822 -0.00000 0.00000 0.00000 0.00000 2.24822 A55 1.99592 0.00000 0.00000 -0.00000 -0.00000 1.99592 A56 2.07780 -0.00000 0.00000 -0.00000 -0.00000 2.07780 A57 2.20944 -0.00000 0.00000 0.00000 0.00000 2.20944 A58 2.11776 0.00000 0.00000 0.00000 0.00000 2.11776 A59 2.08670 -0.00000 0.00000 -0.00000 -0.00000 2.08670 A60 2.07872 0.00000 0.00000 -0.00000 -0.00000 2.07872 A61 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A62 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A63 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A64 2.08816 -0.00000 0.00000 0.00000 0.00000 2.08816 A65 2.10397 0.00000 0.00000 0.00000 0.00000 2.10397 A66 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A67 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A68 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A69 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A70 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A71 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A72 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A73 2.10547 0.00000 0.00000 0.00000 0.00000 2.10547 A74 2.07582 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A75 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A76 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 A77 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14170 D1 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D2 3.14040 0.00000 0.00000 0.00000 0.00000 3.14041 D3 -0.01220 -0.00000 0.00000 0.00000 0.00000 -0.01220 D4 3.12468 -0.00000 0.00000 0.00001 0.00001 3.12469 D5 -0.87621 -0.00000 0.00000 -0.00001 -0.00001 -0.87623 D6 1.67597 0.00000 0.00000 -0.00001 -0.00001 1.67596 D7 2.89628 -0.00000 0.00000 -0.00001 -0.00001 2.89627 D8 -0.00765 -0.00000 0.00000 -0.00000 -0.00000 -0.00765 D9 3.13396 -0.00000 0.00000 -0.00000 -0.00000 3.13396 D10 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D11 -3.12491 0.00000 0.00000 0.00000 0.00000 -3.12491 D12 -0.00034 0.00000 0.00000 -0.00000 -0.00000 -0.00034 D13 3.13386 -0.00000 0.00000 0.00000 0.00000 3.13386 D14 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D15 -3.13656 0.00000 0.00000 0.00000 0.00000 -3.13655 D16 -0.00445 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D17 3.12794 0.00000 0.00000 0.00000 0.00000 3.12794 D18 -3.13764 -0.00000 0.00000 -0.00000 -0.00000 -3.13764 D19 -0.00525 0.00000 0.00000 -0.00000 -0.00000 -0.00525 D20 -0.85846 0.00000 0.00000 0.00003 0.00003 -0.85844 D21 -3.00826 0.00000 0.00000 0.00003 0.00003 -3.00823 D22 1.19652 0.00000 0.00000 0.00003 0.00003 1.19655 D23 2.27397 0.00000 0.00000 0.00003 0.00003 2.27400 D24 0.12418 0.00000 0.00000 0.00003 0.00003 0.12421 D25 -1.95423 0.00000 0.00000 0.00003 0.00003 -1.95420 D26 -0.00626 -0.00000 0.00000 -0.00000 -0.00000 -0.00626 D27 -3.13653 -0.00000 0.00000 -0.00000 -0.00000 -3.13653 D28 -0.00356 0.00000 0.00000 0.00000 0.00000 -0.00356 D29 -3.13754 0.00000 0.00000 0.00000 0.00000 -3.13754 D30 1.19150 0.00000 0.00000 0.00000 0.00000 1.19151 D31 -1.32025 0.00000 0.00000 -0.00000 -0.00000 -1.32025 D32 -2.62308 -0.00000 0.00000 0.00000 0.00000 -2.62308 D33 -2.98486 0.00000 0.00000 -0.00000 -0.00000 -2.98486 D34 0.78657 0.00000 0.00000 -0.00000 -0.00000 0.78657 D35 -0.51626 0.00000 0.00000 -0.00000 -0.00000 -0.51626 D36 -0.88075 0.00000 0.00000 -0.00000 -0.00000 -0.88075 D37 2.89068 0.00000 0.00000 -0.00000 -0.00000 2.89068 D38 1.58785 -0.00000 0.00000 -0.00000 -0.00000 1.58785 D39 -0.04510 0.00000 0.00000 0.00000 0.00000 -0.04509 D40 -2.56303 0.00000 0.00000 0.00000 0.00000 -2.56302 D41 2.45539 0.00000 0.00000 0.00001 0.00001 2.45540 D42 -0.06254 0.00000 0.00000 0.00001 0.00001 -0.06253 D43 0.07343 -0.00000 0.00000 -0.00001 -0.00001 0.07342 D44 2.66170 -0.00000 0.00000 -0.00000 -0.00000 2.66169 D45 -2.38733 -0.00000 0.00000 -0.00000 -0.00000 -2.38733 D46 0.20094 0.00000 0.00000 -0.00000 -0.00000 0.20094 D47 -2.88943 -0.00000 0.00000 -0.00001 -0.00001 -2.88944 D48 0.26671 -0.00000 0.00000 -0.00001 -0.00001 0.26670 D49 -0.30208 -0.00000 0.00000 -0.00001 -0.00001 -0.30208 D50 2.85406 -0.00000 0.00000 -0.00001 -0.00001 2.85405 D51 2.27139 -0.00000 0.00000 -0.00001 -0.00001 2.27138 D52 -0.85566 -0.00000 0.00000 -0.00001 -0.00001 -0.85566 D53 0.10088 -0.00000 0.00000 0.00001 0.00001 0.10089 D54 3.08463 -0.00000 0.00000 0.00001 0.00001 3.08463 D55 -2.44612 0.00000 0.00000 0.00001 0.00001 -2.44611 D56 0.53763 0.00000 0.00000 0.00001 0.00001 0.53764 D57 1.27399 0.00000 0.00000 0.00002 0.00002 1.27400 D58 -2.02545 0.00000 0.00000 0.00001 0.00001 -2.02544 D59 -0.19238 -0.00000 0.00000 0.00000 0.00000 -0.19238 D60 -2.54930 -0.00000 0.00000 0.00000 0.00000 -2.54930 D61 2.32753 -0.00000 0.00000 -0.00000 -0.00000 2.32753 D62 -0.02939 -0.00000 0.00000 -0.00000 -0.00000 -0.02939 D63 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D64 -0.20508 0.00000 0.00000 0.00000 0.00000 -0.20508 D65 -0.01840 0.00000 0.00000 0.00000 0.00000 -0.01840 D66 2.92186 -0.00000 0.00000 0.00000 0.00000 2.92186 D67 -2.82269 -0.00000 0.00000 0.00000 0.00000 -2.82269 D68 0.53623 0.00000 0.00000 0.00000 0.00000 0.53623 D69 0.51590 0.00000 0.00000 0.00000 0.00000 0.51590 D70 -2.40836 0.00000 0.00000 0.00000 0.00000 -2.40836 D71 -0.28212 -0.00000 0.00000 -0.00000 -0.00000 -0.28212 D72 2.62557 -0.00000 0.00000 -0.00000 -0.00000 2.62557 D73 2.72193 -0.00000 0.00000 -0.00001 -0.00001 2.72192 D74 -0.25477 -0.00000 0.00000 -0.00000 -0.00000 -0.25477 D75 -0.14304 -0.00000 0.00000 0.00001 0.00001 -0.14303 D76 2.98585 0.00000 0.00000 0.00002 0.00002 2.98586 D77 1.17346 -0.00000 0.00000 0.00001 0.00001 1.17347 D78 -1.98084 0.00000 0.00000 0.00002 0.00002 -1.98082 D79 -2.75551 -0.00000 0.00000 0.00001 0.00001 -2.75549 D80 0.37338 -0.00000 0.00000 0.00002 0.00002 0.37340 D81 0.01167 0.00000 0.00000 -0.00000 -0.00000 0.01167 D82 -3.13821 -0.00000 0.00000 -0.00000 -0.00000 -3.13821 D83 -3.12471 0.00000 0.00000 -0.00001 -0.00001 -3.12471 D84 0.00860 -0.00000 0.00000 -0.00001 -0.00001 0.00859 D85 -3.00729 -0.00000 0.00000 -0.00007 -0.00007 -3.00736 D86 0.13500 -0.00000 0.00000 -0.00007 -0.00007 0.13493 D87 0.14294 -0.00000 0.00000 -0.00007 -0.00007 0.14287 D88 -2.99795 -0.00000 0.00000 -0.00007 -0.00007 -2.99802 D89 -3.13341 0.00000 0.00000 -0.00000 -0.00000 -3.13341 D90 0.01837 -0.00000 0.00000 -0.00001 -0.00001 0.01837 D91 0.00748 0.00000 0.00000 -0.00000 -0.00000 0.00748 D92 -3.12392 -0.00000 0.00000 -0.00001 -0.00001 -3.12393 D93 3.13491 -0.00000 0.00000 0.00000 0.00000 3.13491 D94 -0.00544 -0.00000 0.00000 0.00000 0.00000 -0.00544 D95 -0.00599 0.00000 0.00000 0.00000 0.00000 -0.00599 D96 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12769 0.00000 0.00000 0.00001 0.00001 3.12769 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.881942D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582914 5.331190 7.264152 2 9 0 -1.126004 7.964946 3.820271 3 9 0 3.877099 9.621359 3.832041 4 8 0 3.100063 5.639926 4.899416 5 1 0 3.275061 5.388971 3.970570 6 7 0 5.296561 7.400556 0.961283 7 7 0 4.415988 5.999756 2.488738 8 7 0 4.967713 7.072051 3.097020 9 7 0 2.037257 7.549111 8.475042 10 7 0 -0.334736 9.377330 15.478896 11 6 0 4.635362 6.244811 1.209144 12 6 0 5.483624 7.895697 2.170850 13 6 0 4.926135 7.189505 4.545739 14 6 0 3.519087 6.945277 5.055734 15 6 0 2.407038 8.020741 4.910701 16 6 0 1.047497 7.532795 4.565290 17 6 0 0.103316 8.392327 4.139296 18 6 0 0.339768 9.824200 4.264442 19 6 0 1.628875 10.191346 4.202013 20 6 0 2.656137 9.361244 4.347054 21 6 0 3.043516 7.598248 6.287087 22 6 0 2.260666 6.935960 7.350813 23 6 0 0.956812 5.544699 8.846197 24 6 0 1.298785 6.773326 9.341066 25 6 0 0.947367 7.316158 10.666785 26 6 0 0.338633 6.517202 11.643166 27 6 0 0.005185 7.042988 12.881086 28 6 0 0.283801 8.385926 13.160673 29 6 0 0.896964 9.192537 12.196436 30 6 0 1.225034 8.656934 10.959973 31 6 0 -0.058830 8.935582 14.445012 32 1 0 4.306243 5.565876 0.436121 33 1 0 5.967416 8.828028 2.423261 34 1 0 0.817138 6.480084 4.671930 35 1 0 -0.478070 10.459483 4.598662 36 1 0 3.666304 8.391677 6.688360 37 1 0 0.375637 4.764103 9.314533 38 1 0 0.129847 5.471863 11.442313 39 1 0 -0.464960 6.421841 13.635076 40 1 0 1.111033 10.231545 12.420707 41 1 0 1.699987 9.271287 10.204354 42 1 0 5.297158 8.175384 4.815661 43 1 0 5.570579 6.422129 4.984035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112261 0.000000 3 F 5.953840 5.270188 0.000000 4 O 2.826488 4.942662 4.194626 0.000000 5 H 3.703294 5.101726 4.277236 0.977936 0.000000 6 N 7.602605 7.052778 3.897191 4.840797 4.145931 7 N 5.592661 6.028981 3.900112 2.769928 1.967383 8 N 5.643797 6.201107 2.868565 2.964411 2.541833 9 N 2.567461 5.643229 5.407096 4.190423 5.146711 10 N 9.355782 11.770491 12.387426 11.734199 12.703512 11 C 6.842168 6.555164 4.342307 4.042417 3.195051 12 C 6.908976 6.812677 2.884162 4.267896 3.794788 13 C 4.692571 6.144591 2.742947 2.420913 2.509738 14 C 3.351291 4.913549 2.964290 1.379840 1.912908 15 C 3.667642 3.697910 2.426224 2.479655 2.926349 16 C 3.523860 2.337929 3.592548 2.812049 3.148287 17 C 4.617845 1.340022 3.980749 4.139322 4.371336 18 C 5.543538 2.408859 3.569429 5.052779 5.326684 19 C 5.744556 3.562576 2.348675 4.833859 5.081958 20 C 5.089460 4.065924 1.350424 3.788190 4.037791 21 C 2.868373 4.858450 3.288630 2.400803 3.209481 22 C 1.744174 4.999307 4.712322 2.897178 3.853338 23 C 1.714776 5.954464 7.091473 4.492179 5.400951 24 C 2.544417 6.146441 6.716275 4.925186 5.887643 25 C 3.990229 7.182934 7.785307 6.380157 7.346530 26 C 4.704320 8.089426 9.119770 7.339841 8.292421 27 C 6.080249 9.177579 10.174719 8.674901 9.634581 28 C 6.766688 9.455574 10.072807 9.149875 10.118664 29 C 6.301425 8.703994 8.889780 8.409589 9.369489 30 C 4.984752 7.548614 7.666223 7.024844 7.983355 31 C 8.200714 10.722225 11.340060 10.581037 11.550204 32 H 7.354836 6.835006 5.306919 4.623998 3.686049 33 H 7.408506 7.281013 2.642624 4.951470 4.633578 34 H 2.937003 2.589582 4.465018 2.443228 2.779176 35 H 6.136113 2.692290 4.500851 6.010127 6.339604 36 H 3.746816 5.601272 3.116907 3.330629 4.068870 37 H 2.446052 6.533547 8.118553 5.261447 6.111879 38 H 4.425859 8.117152 9.443329 7.187485 8.107170 39 H 6.780264 9.957336 11.188828 9.467446 10.414282 40 H 7.129250 9.171112 9.043706 9.033771 9.976891 41 H 4.917607 7.102765 6.743051 6.579466 7.510879 42 H 5.280166 6.503237 2.252759 3.356008 3.545018 43 H 4.721288 6.969853 3.798689 2.592770 2.713656 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191563 6.625307 6.143149 0.000000 10 N 15.696504 14.238033 13.665326 7.617264 0.000000 11 C 1.354387 1.321188 2.087788 7.825894 15.431797 12 C 1.320307 2.198975 1.342515 7.193080 14.599748 13 C 3.609721 2.430433 1.454067 4.890230 12.328717 14 C 4.486783 2.878872 2.439498 3.775196 11.375814 15 C 4.932735 3.739807 3.278186 3.614374 11.002019 16 C 5.573230 4.243701 4.211436 4.033120 11.154357 17 C 6.168725 5.200757 5.147020 4.821809 11.390727 18 C 6.430762 5.864730 5.509543 5.078057 11.243604 19 C 5.634072 5.317211 4.700941 5.040532 11.475473 20 C 4.720125 4.224927 3.485164 4.550508 11.526643 21 C 5.786146 4.343536 3.762439 2.408759 9.953244 22 C 7.089330 5.400154 5.043945 1.299907 8.874803 23 C 9.189641 7.251914 7.174480 2.307116 7.768517 24 C 9.305719 7.567678 7.248336 1.377382 6.864560 25 C 10.635760 8.980239 8.574620 2.458834 5.389678 26 C 11.809487 10.034745 9.735135 3.739942 4.831830 27 C 13.046387 11.337742 10.970664 4.878390 3.509033 28 C 13.225877 11.690122 11.177764 5.072475 2.596080 29 C 12.198209 10.808181 10.191508 4.224913 3.510809 30 C 10.868746 9.434225 8.851301 2.839342 4.834513 31 C 14.589293 13.099448 12.550530 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585207 16.197252 33 H 2.150605 3.226505 2.129979 7.328426 14.507531 34 H 5.889091 4.236597 4.478620 4.134631 11.247727 35 H 7.478899 6.949298 6.586818 5.461087 10.934857 36 H 6.036512 4.890822 4.041386 2.560458 9.708417 37 H 10.047048 8.027624 8.066676 3.349925 7.732132 38 H 11.843428 9.940633 9.778010 4.093638 5.635824 39 H 13.956290 12.175494 11.873809 5.844465 3.485906 40 H 12.524039 11.290472 10.572962 4.860207 3.488905 41 H 10.093035 8.809671 8.125815 2.463770 5.654391 42 H 3.931488 3.305206 2.068721 4.940672 12.118889 43 H 4.149089 2.781723 2.084867 5.093288 12.399519 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539606 0.000000 14 C 4.066076 3.617355 1.516418 0.000000 15 C 4.671282 4.121626 2.677685 1.553805 0.000000 16 C 5.078916 5.054133 3.893849 2.587368 1.485178 17 C 5.808360 5.750577 4.987139 3.821166 2.457698 18 C 6.371734 5.878903 5.296745 4.361469 2.818461 19 C 5.794080 4.924908 4.472261 3.852105 2.412323 20 C 4.845200 3.857249 3.147827 2.661542 1.475363 21 C 5.491017 4.794373 2.596848 1.472675 1.574180 22 C 6.620949 6.175805 3.877815 2.617460 2.674382 23 C 8.505672 8.401159 6.079050 4.784818 4.870531 24 C 8.805693 8.377624 6.027108 4.829429 4.734174 25 C 10.207647 9.648544 7.301632 6.183461 5.979932 26 C 11.287377 10.867196 8.477655 7.327537 7.201737 27 C 12.582124 12.060246 9.680662 8.578647 8.381642 28 C 12.898042 12.167772 9.858994 8.844918 8.526637 29 C 11.974360 11.100974 8.875782 7.931919 7.532288 30 C 10.607891 9.796109 7.549430 6.561440 6.196416 31 C 14.299087 13.507598 11.220261 10.243112 9.890426 32 H 1.080202 3.134259 4.461995 4.884996 5.445659 33 H 3.149835 1.080281 2.876446 4.058199 4.417619 34 H 5.159949 5.480461 4.171697 2.768437 2.226750 35 H 7.443083 6.928858 6.316724 5.341894 3.790605 36 H 5.964052 4.894542 2.761018 2.186142 2.209845 37 H 9.275510 9.323659 7.023603 5.725048 5.841748 38 H 11.207804 10.977155 8.574229 7.378773 7.371862 39 H 13.433109 12.999476 10.595719 9.473739 9.323067 40 H 12.410241 11.385750 9.264131 8.416716 7.935205 41 H 9.934273 8.985841 6.838258 5.935296 5.485121 42 H 4.143918 2.666087 1.087416 2.175393 2.895814 43 H 3.893055 3.176943 1.093744 2.118358 3.545268 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745518 2.359605 1.341823 0.000000 20 C 2.445113 2.738404 2.363624 1.328674 0.000000 21 C 2.636847 3.726707 4.044281 3.615646 2.649895 22 C 3.096309 4.133885 4.643002 4.572924 3.880846 23 C 4.720902 5.567078 6.299790 6.603896 6.139707 24 C 4.842312 5.577520 5.999972 6.180751 5.786180 25 C 6.106161 6.669234 6.902858 7.108054 6.858664 26 C 7.185419 7.738187 8.085902 8.398501 8.166557 27 C 8.395165 8.845860 9.060554 9.374157 9.232093 28 C 8.671314 9.023185 9.011920 9.237226 9.179275 29 C 7.811005 8.135584 7.976591 8.089753 8.045865 30 C 6.495167 6.917363 6.853929 6.941724 6.802559 31 C 10.039954 10.321299 10.227049 10.456783 10.465227 32 H 5.615891 6.274307 6.965794 6.537983 5.694126 33 H 5.520101 6.125543 6.004392 4.883188 3.866505 34 H 1.082884 2.109482 3.402505 3.827951 3.433445 35 H 3.300602 2.195942 1.088186 2.160659 3.330570 36 H 3.478974 4.380937 4.358135 3.683998 2.728041 37 H 5.538264 6.326236 7.149077 7.560651 7.142145 38 H 7.237609 7.865360 8.396949 8.771691 8.476564 39 H 9.261899 9.714710 10.001621 10.371884 10.229794 40 H 8.306315 8.542833 8.202770 8.235089 8.266114 41 H 5.936931 6.332998 6.118698 6.072862 5.935510 42 H 4.305255 5.242187 5.253394 4.230481 2.932720 43 H 4.676237 5.872497 6.281185 5.509590 4.187852 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096936 4.721638 3.025053 2.507420 1.400788 27 C 7.281523 5.973488 4.408037 3.778605 2.421870 28 C 7.448667 6.305939 5.209627 4.268497 2.793600 29 C 6.486127 5.516510 4.953222 3.763931 2.421399 30 C 5.124798 4.130415 3.771737 2.484810 1.400264 31 C 8.829765 7.726979 6.623922 5.706902 4.232017 32 H 6.321299 7.339924 9.052542 9.476328 10.909263 33 H 4.999070 6.449859 8.782967 8.594995 9.769459 34 H 2.969138 3.077013 4.280065 4.703064 6.054277 35 H 4.841386 5.243112 6.652484 6.263815 6.981009 36 H 1.085548 2.129266 4.483625 3.906540 4.937330 37 H 4.931064 3.482312 1.080016 2.211308 2.944222 38 H 6.291847 4.839871 2.725619 2.734129 2.161298 39 H 8.227167 6.869157 5.071901 4.655412 3.406644 40 H 6.949103 6.155190 5.896392 4.634514 3.406246 41 H 4.466443 3.729720 4.035389 2.673208 2.145416 42 H 2.752650 4.145292 6.481074 6.199358 7.341294 43 H 3.076890 4.101364 6.080545 6.111897 7.380178 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399742 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926643 13.249834 13.639903 12.770312 11.392979 33 H 11.046708 12.169661 12.156930 11.016229 9.767032 34 H 6.987738 8.268396 8.716389 7.998873 6.666674 35 H 8.113793 8.972431 8.842405 7.824452 6.827593 36 H 6.255969 7.319330 7.302889 6.216874 4.927153 37 H 2.915005 4.248629 5.283827 5.309254 4.310810 38 H 1.084743 2.134020 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599497 9.712794 9.737417 8.652869 7.386925 43 H 8.469140 9.681037 9.932972 9.029760 7.719453 31 32 33 34 35 31 C 0.000000 32 H 15.055159 0.000000 33 H 13.448037 4.165316 0.000000 34 H 10.114837 5.563426 6.090543 0.000000 35 H 9.972395 8.010231 6.995592 4.185517 0.000000 36 H 8.621955 6.890949 4.865860 3.979689 5.081191 37 H 6.626599 9.742624 9.760795 4.969234 7.443495 38 H 4.587935 11.772315 11.255415 6.879461 8.490082 39 H 2.672046 14.060920 13.148003 9.054566 9.897450 40 H 2.673184 13.251722 11.202823 8.614139 7.985086 41 H 4.603185 10.767592 8.885541 6.259230 6.130215 42 H 11.044858 5.193440 2.568807 4.792210 6.214295 43 H 11.292377 4.797420 3.536013 4.764029 7.282506 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605446 2.255834 0.000000 39 H 8.318922 4.703381 2.462613 0.000000 40 H 6.540208 6.331038 4.957273 4.297940 0.000000 41 H 4.123388 4.781255 4.293426 4.957438 2.486198 42 H 2.492683 7.489864 8.827380 10.679840 8.921220 43 H 3.226470 6.963454 8.497878 10.548376 9.471182 41 42 43 41 H 0.000000 42 H 6.571047 0.000000 43 H 7.095838 1.782417 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): 0.3255883 0.0636695 0.0617263 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 2864.6326429648 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000079 -0.000057 0.000038 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1168 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 602. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3329 327. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 4 cycles NFock= 4 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 0.000001704 -0.000000256 0.000000078 2 9 -0.000000705 -0.000002229 0.000000363 3 9 -0.000001763 0.000001347 -0.000000097 4 8 0.000001061 0.000000906 -0.000000002 5 1 0.000001263 0.000000874 -0.000000353 6 7 -0.000000700 0.000002575 -0.000000270 7 7 0.000000638 0.000001722 -0.000000374 8 7 0.000000009 0.000002283 -0.000000391 9 7 0.000000368 -0.000000191 -0.000000193 10 7 -0.000000182 -0.000002140 0.000000266 11 6 0.000000309 0.000001761 -0.000000323 12 6 -0.000000731 0.000002562 -0.000000319 13 6 -0.000000104 0.000002059 -0.000000358 14 6 0.000000269 0.000001039 -0.000000093 15 6 -0.000000603 0.000000244 -0.000000190 16 6 -0.000000115 -0.000000746 0.000000193 17 6 -0.000000891 -0.000001185 0.000000314 18 6 -0.000002006 -0.000001547 0.000000329 19 6 -0.000002193 0.000000264 0.000000028 20 6 -0.000001508 0.000000022 0.000000216 21 6 -0.000000009 0.000000496 -0.000000027 22 6 0.000000508 0.000000187 -0.000000183 23 6 0.000001547 -0.000001054 -0.000000023 24 6 0.000000847 -0.000000787 0.000000088 25 6 0.000000611 -0.000001025 0.000000236 26 6 0.000001254 -0.000001470 0.000000299 27 6 0.000001173 -0.000001602 0.000000258 28 6 0.000000195 -0.000001577 0.000000236 29 6 -0.000000617 -0.000001202 0.000000298 30 6 -0.000000286 -0.000000689 0.000000212 31 6 -0.000000138 -0.000001922 0.000000246 32 1 0.000000696 0.000001763 -0.000000379 33 1 -0.000001426 0.000002859 -0.000000427 34 1 0.000000525 -0.000000795 0.000000111 35 1 -0.000002295 -0.000001761 0.000000382 36 1 -0.000000629 0.000001072 -0.000000193 37 1 0.000002275 -0.000001378 0.000000147 38 1 0.000002062 -0.000001673 0.000000158 39 1 0.000001645 -0.000002139 0.000000247 40 1 -0.000001228 -0.000000965 0.000000206 41 1 -0.000000810 -0.000000436 0.000000087 42 1 -0.000000631 0.000002266 -0.000000361 43 1 0.000000610 0.000002469 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002859 RMS 0.000001107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000067 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= 4.14D-11 DEPred=-3.88D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-6.42478834D-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: 0.54303 0.45697 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 -0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 -0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 -0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 0.00000 0.00000 -0.00000 0.00000 2.55942 R8 2.49502 -0.00000 -0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 -0.00000 -0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 0.00000 2.45647 R14 2.60287 0.00000 0.00000 0.00000 0.00000 2.60287 R15 2.18766 -0.00000 -0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 -0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 -0.00000 -0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 -0.00000 -0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 -0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 -0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 -0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 -0.00000 -0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 -0.00000 -0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 -0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 -0.00000 -0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 -0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 0.00000 -0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 -0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 -0.00000 -0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 -0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 -0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 -0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 -0.00000 -0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 0.00000 0.00000 -0.00000 0.00000 2.04752 A1 1.55227 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 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0.00000 -0.00000 2.11776 A59 2.08670 0.00000 0.00000 -0.00000 0.00000 2.08670 A60 2.07872 -0.00000 0.00000 -0.00000 0.00000 2.07872 A61 2.10697 -0.00000 -0.00000 -0.00000 -0.00000 2.10697 A62 2.09928 0.00000 -0.00000 0.00000 -0.00000 2.09928 A63 2.07689 0.00000 0.00000 -0.00000 0.00000 2.07689 A64 2.08816 0.00000 -0.00000 0.00000 -0.00000 2.08816 A65 2.10397 -0.00000 -0.00000 -0.00000 -0.00000 2.10397 A66 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A67 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A68 2.09157 -0.00000 -0.00000 -0.00000 -0.00000 2.09157 A69 2.09393 -0.00000 -0.00000 0.00000 -0.00000 2.09393 A70 2.08934 0.00000 -0.00000 0.00000 -0.00000 2.08934 A71 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A72 2.10341 -0.00000 -0.00000 -0.00000 -0.00000 2.10341 A73 2.10547 -0.00000 -0.00000 -0.00000 -0.00000 2.10547 A74 2.07581 0.00000 0.00000 0.00000 0.00000 2.07582 A75 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A76 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A77 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-0.00000 0.00000 0.01837 D91 0.00748 -0.00000 0.00000 -0.00000 0.00000 0.00748 D92 -3.12393 0.00000 0.00000 -0.00000 0.00000 -3.12392 D93 3.13491 0.00000 -0.00000 0.00000 -0.00000 3.13491 D94 -0.00544 0.00000 -0.00000 -0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 -0.00000 -0.00000 -0.00000 -0.00599 D96 3.13684 0.00000 -0.00000 -0.00000 -0.00000 3.13684 D97 -0.00384 0.00000 -0.00000 0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 -0.00000 0.00000 -3.14051 D99 3.12769 -0.00000 -0.00000 0.00000 -0.00000 3.12769 D100 -0.00897 -0.00000 -0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 -0.00000 0.00000 -3.14006 D103 3.13534 -0.00000 -0.00000 0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 -0.00000 0.00000 -0.00000 -0.00336 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 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 0.000020 0.000004 NO Predicted change in Energy=-2.230412D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582890 5.331200 7.264145 2 9 0 -1.125997 7.964958 3.820241 3 9 0 3.877111 9.621362 3.832056 4 8 0 3.100052 5.639929 4.899416 5 1 0 3.275059 5.388971 3.970572 6 7 0 5.296559 7.400551 0.961289 7 7 0 4.416001 5.999743 2.488747 8 7 0 4.967714 7.072045 3.097027 9 7 0 2.037251 7.549113 8.475043 10 7 0 -0.334715 9.377317 15.478910 11 6 0 4.635373 6.244798 1.209152 12 6 0 5.483617 7.895695 2.170856 13 6 0 4.926132 7.189500 4.545746 14 6 0 3.519082 6.945278 5.055736 15 6 0 2.407036 8.020746 4.910698 16 6 0 1.047496 7.532803 4.565279 17 6 0 0.103321 8.392337 4.139274 18 6 0 0.339776 9.824210 4.264418 19 6 0 1.628884 10.191354 4.202001 20 6 0 2.656142 9.361248 4.347054 21 6 0 3.043507 7.598251 6.287087 22 6 0 2.260653 6.935965 7.350810 23 6 0 0.956792 5.544707 8.846191 24 6 0 1.298776 6.773329 9.341065 25 6 0 0.947365 7.316158 10.666787 26 6 0 0.338660 6.517192 11.643178 27 6 0 0.005218 7.042975 12.881101 28 6 0 0.283810 8.385919 13.160681 29 6 0 0.896945 9.192540 12.196434 30 6 0 1.225009 8.656941 10.959968 31 6 0 -0.058814 8.935571 14.445023 32 1 0 4.306263 5.565859 0.436129 33 1 0 5.967398 8.828032 2.423265 34 1 0 0.817133 6.480094 4.671920 35 1 0 -0.478065 10.459496 4.598627 36 1 0 3.666296 8.391678 6.688361 37 1 0 0.375611 4.764114 9.314526 38 1 0 0.129895 5.471848 11.442332 39 1 0 -0.464904 6.421820 13.635100 40 1 0 1.110996 10.231553 12.420699 41 1 0 1.699940 9.271301 10.204341 42 1 0 5.297159 8.175377 4.815669 43 1 0 5.570572 6.422122 4.984044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112262 0.000000 3 F 5.953837 5.270190 0.000000 4 O 2.826488 4.942659 4.194626 0.000000 5 H 3.703295 5.101726 4.277240 0.977936 0.000000 6 N 7.602600 7.052758 3.897196 4.840792 4.145925 7 N 5.592665 6.028988 3.900129 2.769931 1.967384 8 N 5.643797 6.201101 2.868571 2.964410 2.541831 9 N 2.567461 5.643247 5.407090 4.190422 5.146711 10 N 9.355781 11.770532 12.387423 11.734197 12.703512 11 C 6.842167 6.555160 4.342323 4.042416 3.195049 12 C 6.908972 6.812655 2.884159 4.267892 3.794782 13 C 4.692573 6.144588 2.742946 2.420913 2.509736 14 C 3.351291 4.913548 2.964288 1.379840 1.912908 15 C 3.667640 3.697909 2.426223 2.479655 2.926353 16 C 3.523859 2.337929 3.592549 2.812047 3.148290 17 C 4.617846 1.340022 3.980750 4.139319 4.371337 18 C 5.543539 2.408859 3.569429 5.052777 5.326685 19 C 5.744557 3.562577 2.348675 4.833860 5.081962 20 C 5.089457 4.065924 1.350424 3.788189 4.037794 21 C 2.868373 4.858453 3.288624 2.400802 3.209482 22 C 1.744174 4.999314 4.712316 2.897177 3.853339 23 C 1.714776 5.954477 7.091469 4.492179 5.400952 24 C 2.544417 6.146462 6.716270 4.925184 5.887643 25 C 3.990229 7.182963 7.785302 6.380155 7.346530 26 C 4.704319 8.089474 9.119766 7.339837 8.292419 27 C 6.080248 9.177629 10.174716 8.674897 9.634579 28 C 6.766687 9.455611 10.072803 9.149873 10.118664 29 C 6.301424 8.704014 8.889775 8.409590 9.369491 30 C 4.984751 7.548627 7.666217 7.024845 7.983357 31 C 8.200713 10.722264 11.340057 10.581035 11.550204 32 H 7.354836 6.835009 5.306938 4.623998 3.686049 33 H 7.408499 7.280982 2.642606 4.951464 4.633572 34 H 2.937000 2.589582 4.465020 2.443226 2.779179 35 H 6.136117 2.692288 4.500851 6.010127 6.339607 36 H 3.746817 5.601275 3.116897 3.330628 4.068869 37 H 2.446053 6.533559 8.118549 5.261448 6.111881 38 H 4.425859 8.117212 9.443325 7.187478 8.107165 39 H 6.780264 9.957397 11.188826 9.467441 10.414278 40 H 7.129250 9.171121 9.043701 9.033774 9.976895 41 H 4.917607 7.102759 6.743044 6.579469 7.510883 42 H 5.280167 6.503236 2.252754 3.356008 3.545016 43 H 4.721289 6.969850 3.798687 2.592770 2.713652 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191559 6.625311 6.143148 0.000000 10 N 15.696501 14.238035 13.665323 7.617264 0.000000 11 C 1.354387 1.321188 2.087788 7.825896 15.431799 12 C 1.320307 2.198975 1.342515 7.193075 14.599742 13 C 3.609721 2.430432 1.454067 4.890228 12.328711 14 C 4.486780 2.878877 2.439497 3.775195 11.375813 15 C 4.932729 3.739819 3.278187 3.614378 11.002026 16 C 5.573218 4.243712 4.211434 4.033130 11.154375 17 C 6.168707 5.200765 5.147016 4.821825 11.390759 18 C 6.430745 5.864739 5.509540 5.078075 11.243641 19 C 5.634060 5.317224 4.700941 5.040544 11.475498 20 C 4.720120 4.224941 3.485166 4.550511 11.526652 21 C 5.786142 4.343542 3.762439 2.408758 9.953244 22 C 7.089326 5.400158 5.043944 1.299907 8.874803 23 C 9.189636 7.251917 7.174480 2.307117 7.768516 24 C 9.305714 7.567681 7.248335 1.377382 6.864559 25 C 10.635756 8.980242 8.574618 2.458834 5.389678 26 C 11.809481 10.034744 9.735128 3.739941 4.831830 27 C 13.046381 11.337741 10.970657 4.878390 3.509033 28 C 13.225874 11.690125 11.177762 5.072475 2.596079 29 C 12.198209 10.808187 10.191510 4.224915 3.510808 30 C 10.868745 9.434232 8.851304 2.839344 4.834512 31 C 14.589290 13.099451 12.550527 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585210 16.197257 33 H 2.150605 3.226506 2.129979 7.328417 14.507522 34 H 5.889081 4.236607 4.478619 4.134638 11.247741 35 H 7.478880 6.949307 6.586815 5.461111 10.934908 36 H 6.036509 4.890826 4.041386 2.560456 9.708415 37 H 10.047044 8.027627 8.066676 3.349925 7.732129 38 H 11.843419 9.940627 9.777998 4.093635 5.635824 39 H 13.956283 12.175491 11.873799 5.844464 3.485906 40 H 12.524041 11.290481 10.572967 4.860210 3.488904 41 H 10.093036 8.809681 8.125823 2.463775 5.654390 42 H 3.931488 3.305206 2.068721 4.940670 12.118884 43 H 4.149091 2.781716 2.084867 5.093283 12.399508 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539607 0.000000 14 C 4.066077 3.617350 1.516419 0.000000 15 C 4.671287 4.121617 2.677687 1.553806 0.000000 16 C 5.078918 5.054119 3.893848 2.587367 1.485177 17 C 5.808359 5.750557 4.987138 3.821165 2.457697 18 C 6.371734 5.878883 5.296744 4.361470 2.818461 19 C 5.794085 4.924892 4.472263 3.852106 2.412325 20 C 4.845208 3.857239 3.147828 2.661542 1.475363 21 C 5.491019 4.794368 2.596848 1.472674 1.574180 22 C 6.620950 6.175800 3.877815 2.617460 2.674383 23 C 8.505672 8.401154 6.079049 4.784818 4.870532 24 C 8.805694 8.377619 6.027105 4.829428 4.734178 25 C 10.207648 9.648539 7.301629 6.183460 5.979937 26 C 11.287376 10.867187 8.477644 7.327533 7.201746 27 C 12.582123 12.060238 9.680651 8.578643 8.381652 28 C 12.898044 12.167767 9.858989 8.844917 8.526644 29 C 11.974364 11.100972 8.875784 7.931920 7.532292 30 C 10.607895 9.796108 7.549434 6.561442 6.196419 31 C 14.299089 13.507593 11.220256 10.243111 9.890433 32 H 1.080202 3.134259 4.461995 4.884999 5.445668 33 H 3.149835 1.080281 2.876447 4.058192 4.417603 34 H 5.159950 5.480449 4.171697 2.768436 2.226750 35 H 7.443082 6.928838 6.316725 5.341897 3.790606 36 H 5.964054 4.894538 2.761018 2.186141 2.209845 37 H 9.275510 9.323655 7.023604 5.725048 5.841750 38 H 11.207799 10.977142 8.574212 7.378766 7.371872 39 H 13.433106 12.999465 10.595704 9.473734 9.323078 40 H 12.410248 11.385752 9.264138 8.416720 7.935207 41 H 9.934280 8.985844 6.838268 5.935301 5.485119 42 H 4.143918 2.666088 1.087416 2.175393 2.895816 43 H 3.893051 3.176949 1.093744 2.118358 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745519 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328674 0.000000 21 C 2.636848 3.726710 4.044285 3.615650 2.649894 22 C 3.096313 4.133892 4.643010 4.572930 3.880846 23 C 4.720907 5.567089 6.299801 6.603904 6.139708 24 C 4.842322 5.577537 5.999991 6.180764 5.786183 25 C 6.106175 6.669258 6.902885 7.108072 6.858670 26 C 7.185442 7.738225 8.085943 8.398528 8.166567 27 C 8.395187 8.845899 9.060597 9.374186 9.232104 28 C 8.671330 9.023214 9.011953 9.237249 9.179284 29 C 7.811013 8.135600 7.976611 8.089767 8.045869 30 C 6.495171 6.917374 6.853944 6.941733 6.802561 31 C 10.039971 10.321330 10.227085 10.456807 10.465236 32 H 5.615898 6.274311 6.965800 6.537993 5.694138 33 H 5.520079 6.125514 6.004361 4.883160 3.866484 34 H 1.082884 2.109482 3.402505 3.827952 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380940 4.358140 3.684002 2.728039 37 H 5.538269 6.326245 7.149086 7.560658 7.142146 38 H 7.237637 7.865406 8.396996 8.771722 8.476576 39 H 9.261927 9.714757 10.001671 10.371918 10.229807 40 H 8.306318 8.542840 8.202782 8.235097 8.266115 41 H 5.936926 6.332994 6.118696 6.072861 5.935506 42 H 4.305256 5.242187 5.253396 4.230483 2.932722 43 H 4.676236 5.872496 6.281185 5.509592 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096934 4.721637 3.025054 2.507420 1.400788 27 C 7.281522 5.973487 4.408038 3.778605 2.421870 28 C 7.448667 6.305939 5.209626 4.268497 2.793599 29 C 6.486129 5.516512 4.953220 3.763931 2.421398 30 C 5.124801 4.130416 3.771736 2.484810 1.400264 31 C 8.829765 7.726979 6.623921 5.706902 4.232016 32 H 6.321303 7.339927 9.052544 9.476331 10.909267 33 H 4.999062 6.449851 8.782960 8.594987 9.769450 34 H 2.969138 3.077015 4.280069 4.703072 6.054287 35 H 4.841393 5.243125 6.652500 6.263841 6.981045 36 H 1.085548 2.129266 4.483625 3.906539 4.937328 37 H 4.931064 3.482312 1.080016 2.211308 2.944222 38 H 6.291842 4.839868 2.725621 2.734129 2.161297 39 H 8.227164 6.869155 5.071902 4.655411 3.406643 40 H 6.949107 6.155192 5.896390 4.634514 3.406246 41 H 4.466448 3.729723 4.035387 2.673208 2.145416 42 H 2.752651 4.145293 6.481074 6.199356 7.341291 43 H 3.076890 4.101363 6.080543 6.111892 7.380171 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926645 13.249837 13.639907 12.770318 11.392985 33 H 11.046695 12.169649 12.156921 11.016224 9.767028 34 H 6.987757 8.268415 8.716402 7.998877 6.666676 35 H 8.113846 8.972488 8.842451 7.824481 6.827615 36 H 6.255963 7.319325 7.302887 6.216876 4.927157 37 H 2.915007 4.248630 5.283825 5.309250 4.310807 38 H 1.084743 2.134020 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599487 9.712783 9.737413 8.652872 7.386929 43 H 8.469121 9.681019 9.932962 9.029761 7.719456 31 32 33 34 35 31 C 0.000000 32 H 15.055164 0.000000 33 H 13.448028 4.165316 0.000000 34 H 10.114850 5.563432 6.090525 0.000000 35 H 9.972443 8.010235 6.995561 4.185516 0.000000 36 H 8.621953 6.890952 4.865852 3.979689 5.081199 37 H 6.626596 9.742625 9.760789 4.969237 7.443509 38 H 4.587935 11.772314 11.255398 6.879486 8.490144 39 H 2.672046 14.060922 13.147988 9.054590 9.897516 40 H 2.673183 13.251730 11.202822 8.614138 7.985104 41 H 4.603185 10.767599 8.885541 6.259223 6.130216 42 H 11.044854 5.193441 2.568808 4.792210 6.214299 43 H 11.292367 4.797415 3.536023 4.764028 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605436 2.255841 0.000000 39 H 8.318914 4.703383 2.462613 0.000000 40 H 6.540214 6.331034 4.957273 4.297940 0.000000 41 H 4.123398 4.781250 4.293426 4.957438 2.486198 42 H 2.492684 7.489864 8.827364 10.679826 8.921228 43 H 3.226471 6.963454 8.497851 10.548352 9.471190 41 42 43 41 H 0.000000 42 H 6.571059 0.000000 43 H 7.095852 1.782416 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): 0.3255877 0.0636695 0.0617263 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 2864.6321785895 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000036 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2285. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2855 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2285. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 3229 3105. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001608 -0.000000485 -0.000000019 2 9 -0.000000511 -0.000002206 0.000000440 3 9 -0.000001618 0.000001344 -0.000000190 4 8 0.000001102 0.000000755 -0.000000140 5 1 0.000001235 0.000000903 -0.000000251 6 7 -0.000000495 0.000002460 -0.000000339 7 7 0.000000504 0.000001709 -0.000000325 8 7 -0.000000047 0.000002155 -0.000000351 9 7 0.000000185 -0.000000140 -0.000000003 10 7 -0.000000273 -0.000002103 0.000000339 11 6 0.000000273 0.000001986 -0.000000282 12 6 -0.000000786 0.000002551 -0.000000446 13 6 -0.000000023 0.000002032 -0.000000345 14 6 0.000000295 0.000001017 -0.000000191 15 6 -0.000000351 0.000000121 0.000000044 16 6 -0.000000383 -0.000000721 0.000000061 17 6 -0.000001069 -0.000001110 0.000000201 18 6 -0.000001655 -0.000001248 0.000000366 19 6 -0.000002440 -0.000000343 0.000000156 20 6 -0.000001769 0.000000632 0.000000024 21 6 -0.000000064 0.000000622 -0.000000087 22 6 0.000000528 0.000000109 0.000000045 23 6 0.000001703 -0.000000954 0.000000045 24 6 0.000000883 -0.000000709 -0.000000011 25 6 0.000000633 -0.000001005 0.000000149 26 6 0.000001270 -0.000001496 0.000000214 27 6 0.000001092 -0.000001561 0.000000279 28 6 0.000000144 -0.000001552 0.000000333 29 6 -0.000000576 -0.000001196 0.000000377 30 6 -0.000000248 -0.000000780 0.000000171 31 6 -0.000000003 -0.000001966 0.000000103 32 1 0.000000663 0.000001778 -0.000000349 33 1 -0.000001394 0.000002877 -0.000000398 34 1 0.000000526 -0.000000983 0.000000122 35 1 -0.000002251 -0.000001830 0.000000419 36 1 -0.000000587 0.000001112 -0.000000154 37 1 0.000002290 -0.000001360 0.000000106 38 1 0.000002004 -0.000001625 0.000000133 39 1 0.000001592 -0.000002118 0.000000209 40 1 -0.000001191 -0.000000997 0.000000210 41 1 -0.000000765 -0.000000470 0.000000115 42 1 -0.000000636 0.000002331 -0.000000337 43 1 0.000000605 0.000002466 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002877 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 0.000000259 RMS 0.000000059 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= -4.50D-11 DEPred=-2.23D-11 R= 2.02D+00 Trust test= 2.02D+00 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-5.96496898D-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= 2.24700281D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 -0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 -0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60287 -0.00000 0.00000 0.00000 0.00000 2.60287 R15 2.18766 -0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 -0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 -0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04093 -0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55227 A2 1.87132 -0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 -0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 0.00000 0.00000 -0.00000 -0.00000 2.27676 A8 1.95007 -0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 -0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 -0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90259 A18 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 -0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01183 A23 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10532 0.00000 0.00000 -0.00000 -0.00000 2.10532 A26 2.03695 -0.00000 0.00000 0.00000 0.00000 2.03696 A27 2.14564 0.00000 0.00000 0.00000 0.00000 2.14564 A28 1.94359 -0.00000 0.00000 -0.00000 -0.00000 1.94359 A29 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07749 A30 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A31 2.10126 -0.00000 0.00000 -0.00000 -0.00000 2.10126 A32 2.08428 -0.00000 0.00000 -0.00000 -0.00000 2.08428 A33 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A34 2.11204 -0.00000 0.00000 0.00000 0.00000 2.11204 A35 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A36 2.07906 -0.00000 0.00000 -0.00000 -0.00000 2.07906 A37 2.00525 0.00000 0.00000 -0.00000 -0.00000 2.00525 A38 2.06947 -0.00000 0.00000 0.00000 0.00000 2.06947 A39 2.18534 -0.00000 0.00000 0.00000 0.00000 2.18534 A40 2.17335 0.00000 0.00000 0.00000 0.00000 2.17335 A41 2.06390 -0.00000 0.00000 0.00000 0.00000 2.06390 A42 2.13774 0.00000 0.00000 0.00000 0.00000 2.13774 A43 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07010 A44 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2.09928 A63 2.07689 0.00000 0.00000 -0.00000 -0.00000 2.07689 A64 2.08816 0.00000 0.00000 0.00000 0.00000 2.08816 A65 2.10397 -0.00000 0.00000 -0.00000 -0.00000 2.10397 A66 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A67 2.09768 0.00000 0.00000 -0.00000 -0.00000 2.09768 A68 2.09157 -0.00000 0.00000 0.00000 0.00000 2.09157 A69 2.09393 -0.00000 0.00000 0.00000 0.00000 2.09393 A70 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A71 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A72 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A73 2.10547 -0.00000 0.00000 0.00000 0.00000 2.10547 A74 2.07582 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A75 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A76 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 A77 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14170 D1 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D2 3.14040 0.00000 0.00000 0.00000 0.00000 3.14041 D3 -0.01220 -0.00000 0.00000 0.00000 0.00000 -0.01220 D4 3.12468 -0.00000 0.00000 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0.00000 0.00000 -0.19238 D60 -2.54930 -0.00000 0.00000 0.00000 0.00000 -2.54930 D61 2.32753 -0.00000 0.00000 -0.00000 -0.00000 2.32753 D62 -0.02939 -0.00000 0.00000 -0.00000 -0.00000 -0.02939 D63 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D64 -0.20508 0.00000 0.00000 0.00000 0.00000 -0.20508 D65 -0.01840 0.00000 0.00000 0.00000 0.00000 -0.01840 D66 2.92186 -0.00000 0.00000 0.00000 0.00000 2.92186 D67 -2.82269 0.00000 0.00000 0.00000 0.00000 -2.82269 D68 0.53623 -0.00000 0.00000 0.00000 0.00000 0.53624 D69 0.51590 0.00000 0.00000 0.00000 0.00000 0.51590 D70 -2.40836 0.00000 0.00000 0.00000 0.00000 -2.40836 D71 -0.28212 -0.00000 0.00000 -0.00000 -0.00000 -0.28212 D72 2.62557 -0.00000 0.00000 -0.00000 -0.00000 2.62557 D73 2.72193 -0.00000 0.00000 -0.00001 -0.00001 2.72192 D74 -0.25477 -0.00000 0.00000 -0.00000 -0.00000 -0.25477 D75 -0.14303 -0.00000 0.00000 0.00001 0.00001 -0.14302 D76 2.98586 0.00000 0.00000 0.00001 0.00001 2.98587 D77 1.17347 -0.00000 0.00000 0.00001 0.00001 1.17347 D78 -1.98083 0.00000 0.00000 0.00001 0.00001 -1.98082 D79 -2.75550 -0.00000 0.00000 0.00001 0.00001 -2.75549 D80 0.37339 -0.00000 0.00000 0.00001 0.00001 0.37340 D81 0.01167 0.00000 0.00000 -0.00000 -0.00000 0.01167 D82 -3.13821 -0.00000 0.00000 -0.00000 -0.00000 -3.13821 D83 -3.12471 0.00000 0.00000 -0.00001 -0.00001 -3.12472 D84 0.00859 -0.00000 0.00000 -0.00001 -0.00001 0.00859 D85 -3.00733 -0.00000 0.00000 -0.00006 -0.00006 -3.00739 D86 0.13496 -0.00000 0.00000 -0.00006 -0.00006 0.13491 D87 0.14290 -0.00000 0.00000 -0.00006 -0.00006 0.14284 D88 -2.99799 -0.00000 0.00000 -0.00006 -0.00006 -2.99805 D89 -3.13341 0.00000 0.00000 -0.00000 -0.00000 -3.13341 D90 0.01837 0.00000 0.00000 -0.00001 -0.00001 0.01836 D91 0.00748 0.00000 0.00000 -0.00000 -0.00000 0.00748 D92 -3.12392 -0.00000 0.00000 -0.00001 -0.00001 -3.12393 D93 3.13491 -0.00000 0.00000 0.00000 0.00000 3.13491 D94 -0.00544 -0.00000 0.00000 0.00000 0.00000 -0.00544 D95 -0.00599 0.00000 0.00000 0.00000 0.00000 -0.00599 D96 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12769 0.00000 0.00000 0.00001 0.00001 3.12770 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.631789D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582928 5.331185 7.264156 2 9 0 -1.126008 7.964933 3.820287 3 9 0 3.877088 9.621360 3.832033 4 8 0 3.100071 5.639925 4.899416 5 1 0 3.275066 5.388972 3.970569 6 7 0 5.296558 7.400561 0.961279 7 7 0 4.415987 5.999762 2.488735 8 7 0 4.967712 7.072057 3.097016 9 7 0 2.037262 7.549110 8.475042 10 7 0 -0.334747 9.377338 15.478887 11 6 0 4.635359 6.244816 1.209141 12 6 0 5.483623 7.895702 2.170846 13 6 0 4.926137 7.189511 4.545736 14 6 0 3.519091 6.945277 5.055733 15 6 0 2.407038 8.020737 4.910702 16 6 0 1.047497 7.532787 4.565295 17 6 0 0.103312 8.392317 4.139307 18 6 0 0.339760 9.824191 4.264455 19 6 0 1.628865 10.191341 4.202020 20 6 0 2.656131 9.361241 4.347055 21 6 0 3.043520 7.598247 6.287087 22 6 0 2.260673 6.935958 7.350814 23 6 0 0.956824 5.544694 8.846200 24 6 0 1.298792 6.773323 9.341067 25 6 0 0.947370 7.316157 10.666784 26 6 0 0.338606 6.517211 11.643155 27 6 0 0.005155 7.043000 12.881072 28 6 0 0.283797 8.385930 13.160669 29 6 0 0.896989 9.192532 12.196442 30 6 0 1.225062 8.656927 10.959981 31 6 0 -0.058837 8.935588 14.445005 32 1 0 4.306240 5.565881 0.436118 33 1 0 5.967416 8.828033 2.423256 34 1 0 0.817142 6.480076 4.671934 35 1 0 -0.478079 10.459471 4.598681 36 1 0 3.666306 8.391679 6.688359 37 1 0 0.375654 4.764095 9.314538 38 1 0 0.129797 5.471878 11.442295 39 1 0 -0.465014 6.421861 13.635054 40 1 0 1.111078 10.231534 12.420720 41 1 0 1.700037 9.271273 10.204370 42 1 0 5.297155 8.175392 4.815656 43 1 0 5.570585 6.422139 4.984031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112260 0.000000 3 F 5.953842 5.270186 0.000000 4 O 2.826488 4.942664 4.194627 0.000000 5 H 3.703294 5.101727 4.277235 0.977936 0.000000 6 N 7.602607 7.052787 3.897189 4.840798 4.145932 7 N 5.592661 6.028983 3.900107 2.769928 1.967383 8 N 5.643798 6.201111 2.868564 2.964411 2.541834 9 N 2.567461 5.643220 5.407099 4.190424 5.146711 10 N 9.355782 11.770469 12.387426 11.734200 12.703512 11 C 6.842168 6.555169 4.342302 4.042417 3.195051 12 C 6.908978 6.812685 2.884163 4.267898 3.794789 13 C 4.692571 6.144592 2.742948 2.420914 2.509739 14 C 3.351291 4.913550 2.964292 1.379840 1.912908 15 C 3.667642 3.697910 2.426225 2.479655 2.926348 16 C 3.523860 2.337929 3.592547 2.812050 3.148287 17 C 4.617844 1.340022 3.980748 4.139323 4.371337 18 C 5.543535 2.408859 3.569429 5.052779 5.326684 19 C 5.744554 3.562575 2.348675 4.833859 5.081958 20 C 5.089460 4.065924 1.350424 3.788190 4.037790 21 C 2.868373 4.858449 3.288634 2.400803 3.209481 22 C 1.744174 4.999302 4.712325 2.897178 3.853338 23 C 1.714776 5.954456 7.091475 4.492179 5.400951 24 C 2.544417 6.146430 6.716277 4.925186 5.887643 25 C 3.990230 7.182919 7.785309 6.380158 7.346531 26 C 4.704320 8.089391 9.119771 7.339845 8.292424 27 C 6.080249 9.177544 10.174719 8.674904 9.634583 28 C 6.766689 9.455555 10.072808 9.149876 10.118665 29 C 6.301426 8.703993 8.889782 8.409588 9.369488 30 C 4.984752 7.548617 7.666226 7.024842 7.983353 31 C 8.200714 10.722204 11.340060 10.581038 11.550204 32 H 7.354836 6.835011 5.306913 4.623998 3.686049 33 H 7.408508 7.281023 2.642630 4.951472 4.633580 34 H 2.937004 2.589582 4.465017 2.443228 2.779175 35 H 6.136109 2.692290 4.500851 6.010127 6.339605 36 H 3.746816 5.601270 3.116912 3.330629 4.068870 37 H 2.446052 6.533540 8.118554 5.261447 6.111879 38 H 4.425860 8.117104 9.443330 7.187491 8.107175 39 H 6.780265 9.957291 11.188828 9.467451 10.414285 40 H 7.129251 9.171122 9.043708 9.033769 9.976889 41 H 4.917608 7.102786 6.743055 6.579462 7.510876 42 H 5.280165 6.503236 2.252760 3.356008 3.545018 43 H 4.721288 6.969855 3.798690 2.592771 2.713659 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191564 6.625306 6.143149 0.000000 10 N 15.696504 14.238032 13.665326 7.617263 0.000000 11 C 1.354387 1.321188 2.087788 7.825894 15.431796 12 C 1.320307 2.198975 1.342515 7.193082 14.599749 13 C 3.609721 2.430433 1.454067 4.890231 12.328718 14 C 4.486784 2.878871 2.439498 3.775196 11.375814 15 C 4.932737 3.739805 3.278186 3.614372 11.002013 16 C 5.573234 4.243700 4.211437 4.033116 11.154347 17 C 6.168732 5.200757 5.147024 4.821801 11.390709 18 C 6.430771 5.864731 5.509547 5.078046 11.243582 19 C 5.634078 5.317210 4.700943 5.040525 11.475456 20 C 4.720128 4.224925 3.485165 4.550506 11.526635 21 C 5.786147 4.343535 3.762439 2.408759 9.953243 22 C 7.089331 5.400152 5.043945 1.299906 8.874803 23 C 9.189642 7.251913 7.174481 2.307116 7.768518 24 C 9.305720 7.567678 7.248337 1.377382 6.864560 25 C 10.635761 8.980238 8.574621 2.458834 5.389678 26 C 11.809491 10.034748 9.735141 3.739944 4.831830 27 C 13.046390 11.337744 10.970669 4.878392 3.509033 28 C 13.225878 11.690122 11.177765 5.072475 2.596079 29 C 12.198208 10.808177 10.191504 4.224911 3.510808 30 C 10.868744 9.434221 8.851298 2.839340 4.834512 31 C 14.589292 13.099447 12.550530 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585206 16.197249 33 H 2.150605 3.226505 2.129979 7.328429 14.507533 34 H 5.889094 4.236595 4.478621 4.134629 11.247721 35 H 7.478908 6.949299 6.586821 5.461073 10.934828 36 H 6.036513 4.890820 4.041386 2.560458 9.708416 37 H 10.047049 8.027623 8.066676 3.349925 7.732133 38 H 11.843435 9.940639 9.778020 4.093642 5.635823 39 H 13.956294 12.175498 11.873816 5.844467 3.485906 40 H 12.524035 11.290466 10.572955 4.860205 3.488904 41 H 10.093031 8.809664 8.125807 2.463766 5.654390 42 H 3.931487 3.305206 2.068721 4.940672 12.118890 43 H 4.149088 2.781726 2.084868 5.093289 12.399523 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539606 0.000000 14 C 4.066076 3.617357 1.516418 0.000000 15 C 4.671281 4.121629 2.677685 1.553805 0.000000 16 C 5.078917 5.054138 3.893850 2.587368 1.485178 17 C 5.808364 5.750584 4.987140 3.821166 2.457698 18 C 6.371738 5.878912 5.296745 4.361469 2.818461 19 C 5.794082 4.924915 4.472261 3.852104 2.412323 20 C 4.845199 3.857254 3.147827 2.661543 1.475363 21 C 5.491017 4.794374 2.596847 1.472675 1.574180 22 C 6.620949 6.175807 3.877815 2.617460 2.674381 23 C 8.505672 8.401161 6.079051 4.784818 4.870529 24 C 8.805693 8.377626 6.027109 4.829429 4.734172 25 C 10.207647 9.648546 7.301634 6.183462 5.979929 26 C 11.287379 10.867202 8.477664 7.327540 7.201730 27 C 12.582125 12.060252 9.680669 8.578650 8.381635 28 C 12.898042 12.167774 9.858996 8.844919 8.526632 29 C 11.974357 11.100971 8.875778 7.931916 7.532288 30 C 10.607889 9.796107 7.549425 6.561437 6.196417 31 C 14.299085 13.507599 11.220262 10.243112 9.890421 32 H 1.080202 3.134259 4.461995 4.884995 5.445658 33 H 3.149835 1.080281 2.876445 4.058202 4.417624 34 H 5.159949 5.480464 4.171698 2.768437 2.226751 35 H 7.443087 6.928866 6.316723 5.341893 3.790604 36 H 5.964052 4.894544 2.761017 2.186142 2.209845 37 H 9.275510 9.323661 7.023604 5.725047 5.841747 38 H 11.207809 10.977165 8.574245 7.378780 7.371853 39 H 13.433111 12.999483 10.595730 9.473743 9.323058 40 H 12.410237 11.385745 9.264122 8.416712 7.935206 41 H 9.934269 8.985835 6.838245 5.935291 5.485126 42 H 4.143917 2.666087 1.087416 2.175392 2.895812 43 H 3.893056 3.176942 1.093744 2.118359 3.545268 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745517 2.359604 1.341823 0.000000 20 C 2.445113 2.738404 2.363624 1.328674 0.000000 21 C 2.636847 3.726705 4.044278 3.615644 2.649895 22 C 3.096307 4.133881 4.642996 4.572920 3.880845 23 C 4.720898 5.567071 6.299782 6.603890 6.139706 24 C 4.842306 5.577510 5.999961 6.180743 5.786178 25 C 6.106155 6.669221 6.902843 7.108044 6.858660 26 C 7.185403 7.738160 8.085872 8.398481 8.166548 27 C 8.395149 8.845833 9.060523 9.374136 9.232084 28 C 8.671305 9.023169 9.011900 9.237212 9.179270 29 C 7.811006 8.135582 7.976586 8.089749 8.045864 30 C 6.495170 6.917365 6.853929 6.941723 6.802560 31 C 10.039945 10.321281 10.227028 10.456767 10.465220 32 H 5.615891 6.274309 6.965797 6.537984 5.694124 33 H 5.520108 6.125553 6.004403 4.883199 3.866513 34 H 1.082884 2.109482 3.402505 3.827950 3.433445 35 H 3.300602 2.195942 1.088185 2.160659 3.330570 36 H 3.478973 4.380936 4.358132 3.683996 2.728042 37 H 5.538261 6.326230 7.149070 7.560646 7.142144 38 H 7.237586 7.865323 8.396910 8.771665 8.476553 39 H 9.261878 9.714675 10.001582 10.371858 10.229782 40 H 8.306321 8.542840 8.202775 8.235092 8.266116 41 H 5.936944 6.333015 6.118714 6.072873 5.935516 42 H 4.305254 5.242186 5.253392 4.230479 2.932718 43 H 4.676238 5.872499 6.281185 5.509590 4.187852 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096939 4.721639 3.025052 2.507420 1.400788 27 C 7.281525 5.973489 4.408037 3.778605 2.421870 28 C 7.448667 6.305939 5.209629 4.268497 2.793600 29 C 6.486125 5.516509 4.953224 3.763932 2.421399 30 C 5.124796 4.130413 3.771739 2.484810 1.400264 31 C 8.829764 7.726979 6.623923 5.706902 4.232016 32 H 6.321298 7.339923 9.052542 9.476327 10.909262 33 H 4.999073 6.449862 8.782969 8.594998 9.769462 34 H 2.969139 3.077013 4.280063 4.703061 6.054273 35 H 4.841382 5.243105 6.652473 6.263799 6.980989 36 H 1.085548 2.129266 4.483625 3.906541 4.937330 37 H 4.931063 3.482312 1.080016 2.211309 2.944223 38 H 6.291852 4.839874 2.725617 2.734130 2.161298 39 H 8.227169 6.869158 5.071900 4.655412 3.406644 40 H 6.949099 6.155188 5.896394 4.634514 3.406246 41 H 4.466438 3.729717 4.035391 2.673208 2.145416 42 H 2.752649 4.145292 6.481075 6.199359 7.341295 43 H 3.076889 4.101364 6.080547 6.111900 7.380181 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926643 13.249834 13.639901 12.770310 11.392977 33 H 11.046716 12.169668 12.156933 11.016227 9.767030 34 H 6.987724 8.268383 8.716384 7.998876 6.666679 35 H 8.113754 8.972391 8.842379 7.824445 6.827591 36 H 6.255975 7.319335 7.302889 6.216869 4.927148 37 H 2.915003 4.248629 5.283829 5.309257 4.310814 38 H 1.084743 2.134020 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395477 2.149288 1.083499 42 H 8.599506 9.712802 9.737418 8.652863 7.386918 43 H 8.469154 9.681051 9.932976 9.029754 7.719445 31 32 33 34 35 31 C 0.000000 32 H 15.055157 0.000000 33 H 13.448039 4.165316 0.000000 34 H 10.114830 5.563425 6.090548 0.000000 35 H 9.972366 8.010234 6.995603 4.185517 0.000000 36 H 8.621954 6.890948 4.865862 3.979690 5.081186 37 H 6.626600 9.742623 9.760797 4.969232 7.443486 38 H 4.587934 11.772317 11.255427 6.879440 8.490032 39 H 2.672045 14.060920 13.148013 9.054548 9.897399 40 H 2.673183 13.251719 11.202818 8.614146 7.985091 41 H 4.603185 10.767589 8.885535 6.259244 6.130233 42 H 11.044859 5.193440 2.568807 4.792210 6.214292 43 H 11.292381 4.797422 3.536010 4.764030 7.282505 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605456 2.255826 0.000000 39 H 8.318928 4.703378 2.462612 0.000000 40 H 6.540200 6.331043 4.957273 4.297940 0.000000 41 H 4.123377 4.781259 4.293427 4.957438 2.486198 42 H 2.492682 7.489864 8.827396 10.679852 8.921208 43 H 3.226468 6.963455 8.497903 10.548396 9.471169 41 42 43 41 H 0.000000 42 H 6.571031 0.000000 43 H 7.095819 1.782417 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): 0.3255885 0.0636696 0.0617264 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 2864.6328736335 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000064 -0.000046 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2852 1710. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 126. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3329 327. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 4 cycles NFock= 4 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 0.000001714 -0.000000240 0.000000031 2 9 -0.000000798 -0.000002240 0.000000318 3 9 -0.000001931 0.000001326 -0.000000020 4 8 0.000001048 0.000000879 -0.000000019 5 1 0.000001278 0.000000865 -0.000000349 6 7 -0.000000710 0.000002494 -0.000000333 7 7 0.000000663 0.000001763 -0.000000416 8 7 -0.000000016 0.000002226 -0.000000303 9 7 0.000000295 -0.000000254 -0.000000136 10 7 -0.000000191 -0.000002127 0.000000311 11 6 0.000000307 0.000001781 -0.000000311 12 6 -0.000000762 0.000002575 -0.000000298 13 6 -0.000000052 0.000002071 -0.000000393 14 6 0.000000308 0.000001158 -0.000000157 15 6 -0.000000750 0.000000273 -0.000000340 16 6 -0.000000099 -0.000000690 0.000000217 17 6 -0.000000759 -0.000001424 0.000000446 18 6 -0.000002127 -0.000001599 0.000000228 19 6 -0.000001791 0.000000302 0.000000033 20 6 -0.000001433 0.000000007 0.000000180 21 6 -0.000000071 0.000000510 0.000000076 22 6 0.000000518 0.000000133 -0.000000197 23 6 0.000001585 -0.000000916 0.000000020 24 6 0.000000818 -0.000000779 0.000000191 25 6 0.000000621 -0.000001033 0.000000188 26 6 0.000001308 -0.000001437 0.000000197 27 6 0.000001154 -0.000001749 0.000000204 28 6 0.000000215 -0.000001611 0.000000169 29 6 -0.000000545 -0.000001130 0.000000163 30 6 -0.000000308 -0.000000784 0.000000173 31 6 -0.000000189 -0.000001825 0.000000450 32 1 0.000000710 0.000001783 -0.000000367 33 1 -0.000001423 0.000002883 -0.000000422 34 1 0.000000536 -0.000000724 0.000000102 35 1 -0.000002399 -0.000001666 0.000000440 36 1 -0.000000601 0.000001081 -0.000000191 37 1 0.000002267 -0.000001392 0.000000152 38 1 0.000002063 -0.000001667 0.000000169 39 1 0.000001637 -0.000002160 0.000000286 40 1 -0.000001232 -0.000000933 0.000000218 41 1 -0.000000825 -0.000000433 0.000000100 42 1 -0.000000636 0.000002246 -0.000000355 43 1 0.000000602 0.000002461 -0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002883 RMS 0.000001108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000075 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= 4.68D-11 DEPred=-2.63D-11 R=-1.78D+00 Trust test=-1.78D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-9.50706145D-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: 0.43167 0.56833 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 -0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 -0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 -0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 -0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 -0.00000 -0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 0.00000 2.45647 R14 2.60287 0.00000 -0.00000 0.00000 0.00000 2.60287 R15 2.18766 -0.00000 -0.00000 0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 -0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 -0.00000 -0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 -0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 -0.00000 -0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 -0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 -0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 -0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 -0.00000 -0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 0.00000 -0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 -0.00000 -0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 -0.00000 -0.00000 0.00000 0.00000 2.05139 R34 2.58511 -0.00000 -0.00000 0.00000 -0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 0.00000 -0.00000 0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 -0.00000 0.00000 -0.00000 2.64711 R38 2.64612 0.00000 -0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 -0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 -0.00000 0.00000 2.71821 R45 2.62076 -0.00000 -0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 0.00000 0.00000 -0.00000 0.00000 2.04899 R47 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55227 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 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0.00000 0.01837 D91 0.00748 -0.00000 0.00000 -0.00000 0.00000 0.00748 D92 -3.12393 0.00000 0.00000 -0.00000 0.00000 -3.12393 D93 3.13491 0.00000 -0.00000 0.00000 -0.00000 3.13491 D94 -0.00544 0.00000 -0.00000 -0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 -0.00000 0.00000 -0.00000 -0.00599 D96 3.13684 0.00000 -0.00000 -0.00000 -0.00000 3.13684 D97 -0.00384 0.00000 -0.00000 0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 -0.00000 0.00000 -3.14051 D99 3.12770 -0.00000 -0.00000 0.00000 -0.00000 3.12769 D100 -0.00897 -0.00000 -0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 -0.00000 0.00000 -3.14007 D103 3.13534 -0.00000 -0.00000 0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 -0.00000 0.00000 -0.00000 -0.00336 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.956452D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582905 5.331195 7.264149 2 9 0 -1.126002 7.964945 3.820257 3 9 0 3.877100 9.621362 3.832047 4 8 0 3.100060 5.639928 4.899417 5 1 0 3.275064 5.388971 3.970572 6 7 0 5.296557 7.400555 0.961285 7 7 0 4.415999 5.999749 2.488744 8 7 0 4.967714 7.072051 3.097023 9 7 0 2.037255 7.549112 8.475043 10 7 0 -0.334725 9.377324 15.478902 11 6 0 4.635370 6.244803 1.209149 12 6 0 5.483617 7.895700 2.170852 13 6 0 4.926134 7.189506 4.545742 14 6 0 3.519085 6.945278 5.055735 15 6 0 2.407036 8.020743 4.910699 16 6 0 1.047496 7.532796 4.565284 17 6 0 0.103317 8.392327 4.139286 18 6 0 0.339768 9.824201 4.264430 19 6 0 1.628874 10.191348 4.202007 20 6 0 2.656136 9.361246 4.347053 21 6 0 3.043512 7.598251 6.287087 22 6 0 2.260661 6.935963 7.350812 23 6 0 0.956804 5.544702 8.846194 24 6 0 1.298782 6.773328 9.341066 25 6 0 0.947367 7.316158 10.666786 26 6 0 0.338633 6.517201 11.643167 27 6 0 0.005188 7.042987 12.881088 28 6 0 0.283807 8.385923 13.160677 29 6 0 0.896969 9.192535 12.196441 30 6 0 1.225036 8.656934 10.959976 31 6 0 -0.058822 8.935577 14.445017 32 1 0 4.306258 5.565864 0.436127 33 1 0 5.967400 8.828036 2.423260 34 1 0 0.817137 6.480085 4.671925 35 1 0 -0.478073 10.459483 4.598645 36 1 0 3.666299 8.391680 6.688360 37 1 0 0.375628 4.764107 9.314531 38 1 0 0.129846 5.471863 11.442313 39 1 0 -0.464957 6.421839 13.635078 40 1 0 1.111040 10.231542 12.420713 41 1 0 1.699989 9.271287 10.204358 42 1 0 5.297156 8.175385 4.815664 43 1 0 5.570578 6.422132 4.984040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112260 0.000000 3 F 5.953838 5.270189 0.000000 4 O 2.826488 4.942661 4.194626 0.000000 5 H 3.703295 5.101727 4.277239 0.977936 0.000000 6 N 7.602602 7.052767 3.897193 4.840794 4.145927 7 N 5.592663 6.028989 3.900123 2.769930 1.967383 8 N 5.643797 6.201105 2.868569 2.964410 2.541831 9 N 2.567461 5.643238 5.407093 4.190422 5.146711 10 N 9.355781 11.770511 12.387424 11.734198 12.703511 11 C 6.842167 6.555165 4.342317 4.042416 3.195049 12 C 6.908974 6.812665 2.884160 4.267894 3.794784 13 C 4.692572 6.144590 2.742947 2.420914 2.509737 14 C 3.351291 4.913549 2.964289 1.379840 1.912908 15 C 3.667640 3.697909 2.426224 2.479655 2.926352 16 C 3.523859 2.337929 3.592549 2.812048 3.148290 17 C 4.617844 1.340022 3.980749 4.139321 4.371338 18 C 5.543537 2.408859 3.569429 5.052778 5.326686 19 C 5.744555 3.562576 2.348675 4.833859 5.081961 20 C 5.089458 4.065924 1.350424 3.788190 4.037793 21 C 2.868373 4.858452 3.288628 2.400803 3.209482 22 C 1.744174 4.999310 4.712319 2.897177 3.853339 23 C 1.714776 5.954469 7.091471 4.492179 5.400952 24 C 2.544417 6.146451 6.716273 4.925185 5.887643 25 C 3.990229 7.182948 7.785305 6.380156 7.346531 26 C 4.704320 8.089440 9.119768 7.339840 8.292421 27 C 6.080249 9.177595 10.174717 8.674900 9.634581 28 C 6.766688 9.455592 10.072805 9.149874 10.118664 29 C 6.301425 8.704012 8.889778 8.409589 9.369490 30 C 4.984752 7.548630 7.666221 7.024843 7.983356 31 C 8.200714 10.722244 11.340058 10.581036 11.550204 32 H 7.354835 6.835011 5.306931 4.623998 3.686048 33 H 7.408502 7.280994 2.642612 4.951466 4.633574 34 H 2.937001 2.589582 4.465019 2.443227 2.779179 35 H 6.136113 2.692289 4.500851 6.010127 6.339607 36 H 3.746817 5.601273 3.116902 3.330628 4.068870 37 H 2.446052 6.533552 8.118551 5.261447 6.111880 38 H 4.425859 8.117164 9.443327 7.187484 8.107169 39 H 6.780264 9.957352 11.188826 9.467445 10.414281 40 H 7.129250 9.171131 9.043705 9.033771 9.976892 41 H 4.917607 7.102781 6.743049 6.579466 7.510880 42 H 5.280167 6.503236 2.252756 3.356008 3.545016 43 H 4.721289 6.969852 3.798688 2.592770 2.713654 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191561 6.625309 6.143148 0.000000 10 N 15.696502 14.238034 13.665324 7.617263 0.000000 11 C 1.354387 1.321188 2.087788 7.825895 15.431798 12 C 1.320307 2.198975 1.342515 7.193077 14.599744 13 C 3.609721 2.430432 1.454067 4.890229 12.328713 14 C 4.486781 2.878875 2.439498 3.775195 11.375813 15 C 4.932731 3.739815 3.278187 3.614376 11.002022 16 C 5.573223 4.243709 4.211435 4.033125 11.154366 17 C 6.168715 5.200765 5.147019 4.821817 11.390742 18 C 6.430754 5.864739 5.509543 5.078065 11.243621 19 C 5.634066 5.317221 4.700942 5.040538 11.475484 20 C 4.720123 4.224937 3.485166 4.550509 11.526646 21 C 5.786144 4.343540 3.762439 2.408759 9.953244 22 C 7.089327 5.400156 5.043945 1.299907 8.874803 23 C 9.189637 7.251915 7.174480 2.307117 7.768516 24 C 9.305716 7.567680 7.248336 1.377382 6.864559 25 C 10.635757 8.980241 8.574619 2.458834 5.389678 26 C 11.809484 10.034746 9.735134 3.739943 4.831830 27 C 13.046384 11.337743 10.970662 4.878391 3.509033 28 C 13.225875 11.690124 11.177763 5.072475 2.596079 29 C 12.198208 10.808183 10.191507 4.224913 3.510808 30 C 10.868744 9.434228 8.851301 2.839342 4.834512 31 C 14.589290 13.099449 12.550528 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585209 16.197254 33 H 2.150605 3.226506 2.129979 7.328421 14.507525 34 H 5.889085 4.236604 4.478619 4.134635 11.247734 35 H 7.478890 6.949307 6.586818 5.461098 10.934881 36 H 6.036510 4.890824 4.041386 2.560457 9.708415 37 H 10.047045 8.027626 8.066676 3.349925 7.732131 38 H 11.843425 9.940633 9.778008 4.093638 5.635823 39 H 13.956287 12.175494 11.873807 5.844465 3.485906 40 H 12.524038 11.290475 10.572961 4.860207 3.488904 41 H 10.093034 8.809675 8.125815 2.463770 5.654390 42 H 3.931488 3.305206 2.068721 4.940671 12.118886 43 H 4.149091 2.781719 2.084867 5.093285 12.399512 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539607 0.000000 14 C 4.066077 3.617352 1.516418 0.000000 15 C 4.671286 4.121620 2.677686 1.553806 0.000000 16 C 5.078918 5.054125 3.893849 2.587368 1.485177 17 C 5.808362 5.750566 4.987139 3.821166 2.457698 18 C 6.371737 5.878892 5.296745 4.361470 2.818461 19 C 5.794086 4.924900 4.472262 3.852106 2.412324 20 C 4.845206 3.857244 3.147828 2.661543 1.475363 21 C 5.491019 4.794370 2.596848 1.472674 1.574180 22 C 6.620949 6.175802 3.877815 2.617460 2.674382 23 C 8.505672 8.401156 6.079050 4.784818 4.870531 24 C 8.805693 8.377621 6.027107 4.829428 4.734176 25 C 10.207648 9.648541 7.301631 6.183461 5.979934 26 C 11.287377 10.867193 8.477653 7.327536 7.201739 27 C 12.582124 12.060243 9.680659 8.578646 8.381645 28 C 12.898043 12.167769 9.858991 8.844918 8.526640 29 C 11.974362 11.100971 8.875780 7.931918 7.532292 30 C 10.607893 9.796107 7.549428 6.561440 6.196420 31 C 14.299087 13.507594 11.220258 10.243111 9.890429 32 H 1.080202 3.134259 4.461995 4.884998 5.445666 33 H 3.149835 1.080281 2.876447 4.058195 4.417609 34 H 5.159950 5.480453 4.171697 2.768436 2.226750 35 H 7.443085 6.928847 6.316724 5.341896 3.790606 36 H 5.964053 4.894540 2.761017 2.186141 2.209845 37 H 9.275510 9.323657 7.023604 5.725048 5.841749 38 H 11.207803 10.977152 8.574227 7.378773 7.371863 39 H 13.433108 12.999472 10.595716 9.473738 9.323069 40 H 12.410244 11.385747 9.264129 8.416716 7.935209 41 H 9.934276 8.985839 6.838256 5.935296 5.485125 42 H 4.143918 2.666088 1.087416 2.175393 2.895814 43 H 3.893053 3.176947 1.093744 2.118358 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745518 2.359605 1.341824 0.000000 20 C 2.445112 2.738404 2.363624 1.328674 0.000000 21 C 2.636847 3.726708 4.044283 3.615648 2.649895 22 C 3.096311 4.133888 4.643005 4.572927 3.880845 23 C 4.720904 5.567082 6.299794 6.603898 6.139707 24 C 4.842316 5.577528 5.999980 6.180757 5.786181 25 C 6.106168 6.669245 6.902870 7.108062 6.858666 26 C 7.185426 7.738198 8.085914 8.398509 8.166559 27 C 8.395172 8.845872 9.060567 9.374166 9.232096 28 C 8.671322 9.023199 9.011935 9.237237 9.179279 29 C 7.811014 8.135598 7.976607 8.089764 8.045869 30 C 6.495174 6.917376 6.853944 6.941734 6.802562 31 C 10.039962 10.321313 10.227065 10.456794 10.465231 32 H 5.615897 6.274313 6.965801 6.537992 5.694135 33 H 5.520088 6.125525 6.004373 4.883171 3.866492 34 H 1.082884 2.109482 3.402505 3.827952 3.433445 35 H 3.300602 2.195942 1.088185 2.160659 3.330570 36 H 3.478974 4.380939 4.358137 3.684000 2.728040 37 H 5.538266 6.326239 7.149080 7.560653 7.142145 38 H 7.237614 7.865369 8.396959 8.771697 8.476565 39 H 9.261906 9.714722 10.001634 10.371893 10.229797 40 H 8.306324 8.542848 8.202788 8.235102 8.266119 41 H 5.936939 6.333011 6.118713 6.072873 5.935514 42 H 4.305255 5.242187 5.253394 4.230481 2.932720 43 H 4.676237 5.872497 6.281185 5.509591 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096936 4.721638 3.025053 2.507420 1.400788 27 C 7.281523 5.973488 4.408037 3.778605 2.421870 28 C 7.448667 6.305939 5.209627 4.268497 2.793600 29 C 6.486127 5.516510 4.953222 3.763931 2.421399 30 C 5.124799 4.130415 3.771738 2.484810 1.400264 31 C 8.829764 7.726979 6.623922 5.706902 4.232016 32 H 6.321302 7.339926 9.052542 9.476330 10.909266 33 H 4.999065 6.449854 8.782963 8.594990 9.769454 34 H 2.969138 3.077014 4.280067 4.703068 6.054283 35 H 4.841389 5.243118 6.652490 6.263826 6.981026 36 H 1.085548 2.129266 4.483625 3.906540 4.937329 37 H 4.931064 3.482312 1.080016 2.211308 2.944222 38 H 6.291847 4.839871 2.725619 2.734129 2.161298 39 H 8.227167 6.869157 5.071901 4.655412 3.406643 40 H 6.949103 6.155190 5.896392 4.634514 3.406246 41 H 4.466443 3.729720 4.035389 2.673208 2.145416 42 H 2.752650 4.145292 6.481075 6.199357 7.341292 43 H 3.076890 4.101363 6.080545 6.111894 7.380174 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722482 2.455987 1.438417 2.456758 3.724438 32 H 11.926644 13.249836 13.639905 12.770316 11.392983 33 H 11.046704 12.169656 12.156925 11.016224 9.767027 34 H 6.987743 8.268402 8.716396 7.998880 6.666681 35 H 8.113809 8.972450 8.842426 7.824474 6.827614 36 H 6.255969 7.319330 7.302888 6.216873 4.927152 37 H 2.915005 4.248629 5.283827 5.309254 4.310810 38 H 1.084743 2.134020 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395477 2.149288 1.083499 42 H 8.599496 9.712792 9.737415 8.652867 7.386923 43 H 8.469135 9.681032 9.932966 9.029755 7.719449 31 32 33 34 35 31 C 0.000000 32 H 15.055161 0.000000 33 H 13.448031 4.165316 0.000000 34 H 10.114844 5.563430 6.090532 0.000000 35 H 9.972417 8.010237 6.995573 4.185517 0.000000 36 H 8.621953 6.890951 4.865855 3.979689 5.081195 37 H 6.626598 9.742624 9.760791 4.969235 7.443500 38 H 4.587934 11.772315 11.255410 6.879465 8.490096 39 H 2.672045 14.060921 13.147998 9.054571 9.897468 40 H 2.673183 13.251727 11.202818 8.614146 7.985110 41 H 4.603185 10.767596 8.885536 6.259236 6.130235 42 H 11.044855 5.193441 2.568808 4.792210 6.214296 43 H 11.292370 4.797417 3.536020 4.764029 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605446 2.255834 0.000000 39 H 8.318921 4.703381 2.462613 0.000000 40 H 6.540207 6.331038 4.957273 4.297940 0.000000 41 H 4.123387 4.781255 4.293427 4.957438 2.486198 42 H 2.492683 7.489864 8.827379 10.679838 8.921217 43 H 3.226470 6.963454 8.497875 10.548371 9.471176 41 42 43 41 H 0.000000 42 H 6.571045 0.000000 43 H 7.095834 1.782416 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): 0.3255879 0.0636695 0.0617263 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 2864.6324188642 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000036 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2174. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2852 1710. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2174. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2138 414. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001636 -0.000000401 0.000000006 2 9 -0.000000606 -0.000002217 0.000000412 3 9 -0.000001750 0.000001352 -0.000000135 4 8 0.000001123 0.000000792 -0.000000164 5 1 0.000001227 0.000000892 -0.000000235 6 7 -0.000000492 0.000002475 -0.000000399 7 7 0.000000545 0.000001784 -0.000000329 8 7 -0.000000044 0.000002134 -0.000000393 9 7 0.000000212 -0.000000173 -0.000000098 10 7 -0.000000251 -0.000002131 0.000000268 11 6 0.000000229 0.000001909 -0.000000259 12 6 -0.000000785 0.000002551 -0.000000318 13 6 -0.000000027 0.000002030 -0.000000351 14 6 0.000000275 0.000001108 -0.000000164 15 6 -0.000000499 0.000000119 -0.000000099 16 6 -0.000000287 -0.000000674 0.000000092 17 6 -0.000000926 -0.000001213 0.000000268 18 6 -0.000001911 -0.000001402 0.000000358 19 6 -0.000002263 -0.000000015 0.000000095 20 6 -0.000001541 0.000000317 0.000000097 21 6 -0.000000087 0.000000586 -0.000000013 22 6 0.000000564 0.000000115 -0.000000018 23 6 0.000001699 -0.000000955 0.000000038 24 6 0.000000836 -0.000000718 0.000000091 25 6 0.000000630 -0.000000998 0.000000169 26 6 0.000001307 -0.000001467 0.000000113 27 6 0.000001033 -0.000001901 0.000000160 28 6 0.000000206 -0.000001663 0.000000086 29 6 -0.000000411 -0.000001022 0.000000106 30 6 -0.000000241 -0.000000874 0.000000107 31 6 -0.000000178 -0.000001689 0.000000752 32 1 0.000000669 0.000001780 -0.000000366 33 1 -0.000001395 0.000002877 -0.000000411 34 1 0.000000534 -0.000000881 0.000000112 35 1 -0.000002265 -0.000001784 0.000000425 36 1 -0.000000601 0.000001091 -0.000000171 37 1 0.000002281 -0.000001372 0.000000119 38 1 0.000001994 -0.000001614 0.000000151 39 1 0.000001554 -0.000002129 0.000000291 40 1 -0.000001189 -0.000000925 0.000000267 41 1 -0.000000768 -0.000000462 0.000000135 42 1 -0.000000637 0.000002297 -0.000000345 43 1 0.000000601 0.000002473 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002877 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 0.000000389 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= -2.86D-11 DEPred=-2.96D-11 R= 9.69D-01 Trust test= 9.69D-01 RLast= 7.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-6.45241308D-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: 0.55894 0.44106 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001035 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 -0.00000 0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 -0.00000 0.00000 0.00000 2.53227 R4 2.55193 0.00000 -0.00000 0.00000 -0.00000 2.55193 R5 1.84803 0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 0.00000 -0.00000 0.00000 -0.00000 2.55234 R10 2.49668 -0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 0.00000 -0.00000 0.00000 2.74779 R13 2.45647 -0.00000 -0.00000 -0.00000 -0.00000 2.45647 R14 2.60287 0.00000 -0.00000 0.00000 0.00000 2.60288 R15 2.18766 -0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 -0.00000 -0.00000 0.00000 0.00000 2.86562 R19 2.05492 0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 -0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 0.00000 -0.00000 0.00000 0.00000 2.93627 R22 2.78295 -0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 -0.00000 -0.00000 0.00000 -0.00000 2.97477 R26 2.54359 -0.00000 -0.00000 0.00000 -0.00000 2.54359 R27 2.04635 0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 -0.00000 0.00000 -0.00000 0.00000 2.75267 R29 2.53568 0.00000 -0.00000 0.00000 0.00000 2.53568 R30 2.05637 -0.00000 -0.00000 0.00000 -0.00000 2.05637 R31 2.51083 0.00000 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-0.00132 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.312225D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582914 5.331191 7.264152 2 9 0 -1.126004 7.964936 3.820265 3 9 0 3.877095 9.621363 3.832045 4 8 0 3.100065 5.639927 4.899417 5 1 0 3.275067 5.388971 3.970572 6 7 0 5.296555 7.400559 0.961283 7 7 0 4.415997 5.999753 2.488742 8 7 0 4.967714 7.072054 3.097021 9 7 0 2.037258 7.549111 8.475043 10 7 0 -0.334732 9.377330 15.478898 11 6 0 4.635367 6.244808 1.209146 12 6 0 5.483616 7.895703 2.170849 13 6 0 4.926135 7.189509 4.545740 14 6 0 3.519088 6.945278 5.055735 15 6 0 2.407036 8.020741 4.910701 16 6 0 1.047497 7.532791 4.565288 17 6 0 0.103315 8.392321 4.139291 18 6 0 0.339763 9.824194 4.264435 19 6 0 1.628869 10.191344 4.202009 20 6 0 2.656133 9.361244 4.347054 21 6 0 3.043514 7.598250 6.287087 22 6 0 2.260665 6.935961 7.350813 23 6 0 0.956812 5.544699 8.846197 24 6 0 1.298786 6.773326 9.341067 25 6 0 0.947368 7.316158 10.666786 26 6 0 0.338617 6.517207 11.643161 27 6 0 0.005170 7.042993 12.881080 28 6 0 0.283804 8.385925 13.160675 29 6 0 0.896984 9.192532 12.196444 30 6 0 1.225053 8.656929 10.959981 31 6 0 -0.058826 8.935581 14.445014 32 1 0 4.306253 5.565869 0.436125 33 1 0 5.967400 8.828039 2.423258 34 1 0 0.817140 6.480080 4.671930 35 1 0 -0.478079 10.459476 4.598651 36 1 0 3.666301 8.391681 6.688360 37 1 0 0.375639 4.764102 9.314534 38 1 0 0.129816 5.471872 11.442303 39 1 0 -0.464989 6.421850 13.635066 40 1 0 1.111067 10.231536 12.420721 41 1 0 1.700019 9.271278 10.204367 42 1 0 5.297156 8.175389 4.815661 43 1 0 5.570581 6.422136 4.984037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112261 0.000000 3 F 5.953839 5.270188 0.000000 4 O 2.826488 4.942661 4.194626 0.000000 5 H 3.703295 5.101726 4.277238 0.977936 0.000000 6 N 7.602603 7.052769 3.897192 4.840795 4.145928 7 N 5.592663 6.028986 3.900119 2.769929 1.967383 8 N 5.643798 6.201105 2.868568 2.964411 2.541832 9 N 2.567461 5.643234 5.407093 4.190423 5.146711 10 N 9.355782 11.770501 12.387422 11.734199 12.703512 11 C 6.842167 6.555163 4.342314 4.042416 3.195050 12 C 6.908975 6.812668 2.884160 4.267894 3.794785 13 C 4.692572 6.144590 2.742947 2.420914 2.509737 14 C 3.351291 4.913549 2.964290 1.379840 1.912908 15 C 3.667641 3.697909 2.426224 2.479655 2.926351 16 C 3.523859 2.337929 3.592548 2.812048 3.148289 17 C 4.617844 1.340022 3.980749 4.139321 4.371337 18 C 5.543538 2.408859 3.569429 5.052778 5.326685 19 C 5.744556 3.562576 2.348675 4.833859 5.081960 20 C 5.089458 4.065924 1.350424 3.788190 4.037792 21 C 2.868373 4.858451 3.288628 2.400803 3.209482 22 C 1.744174 4.999308 4.712319 2.897178 3.853339 23 C 1.714776 5.954466 7.091471 4.492179 5.400952 24 C 2.544417 6.146446 6.716273 4.925186 5.887643 25 C 3.990229 7.182941 7.785304 6.380157 7.346531 26 C 4.704320 8.089421 9.119767 7.339843 8.292423 27 C 6.080249 9.177577 10.174716 8.674902 9.634583 28 C 6.766688 9.455583 10.072804 9.149875 10.118665 29 C 6.301425 8.704014 8.889777 8.409588 9.369489 30 C 4.984752 7.548634 7.666221 7.024843 7.983355 31 C 8.200714 10.722234 11.340057 10.581037 11.550204 32 H 7.354836 6.835008 5.306927 4.623998 3.686049 33 H 7.408503 7.280999 2.642616 4.951468 4.633576 34 H 2.937001 2.589582 4.465018 2.443227 2.779178 35 H 6.136114 2.692289 4.500851 6.010127 6.339606 36 H 3.746816 5.601273 3.116903 3.330628 4.068869 37 H 2.446052 6.533549 8.118551 5.261447 6.111880 38 H 4.425859 8.117137 9.443326 7.187487 8.107172 39 H 6.780264 9.957327 11.188824 9.467448 10.414283 40 H 7.129251 9.171140 9.043704 9.033769 9.976890 41 H 4.917608 7.102795 6.743049 6.579463 7.510878 42 H 5.280166 6.503236 2.252756 3.356008 3.545017 43 H 4.721289 6.969852 3.798688 2.592771 2.713655 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191561 6.625309 6.143149 0.000000 10 N 15.696501 14.238034 13.665325 7.617263 0.000000 11 C 1.354387 1.321188 2.087788 7.825895 15.431797 12 C 1.320307 2.198975 1.342515 7.193078 14.599745 13 C 3.609721 2.430433 1.454067 4.890230 12.328715 14 C 4.486781 2.878874 2.439498 3.775196 11.375813 15 C 4.932732 3.739813 3.278187 3.614375 11.002019 16 C 5.573225 4.243706 4.211435 4.033122 11.154360 17 C 6.168717 5.200761 5.147019 4.821813 11.390734 18 C 6.430754 5.864735 5.509542 5.078062 11.243612 19 C 5.634066 5.317218 4.700942 5.040535 11.475477 20 C 4.720123 4.224934 3.485165 4.550508 11.526642 21 C 5.786144 4.343539 3.762439 2.408758 9.953244 22 C 7.089328 5.400155 5.043945 1.299907 8.874803 23 C 9.189638 7.251915 7.174480 2.307117 7.768517 24 C 9.305716 7.567680 7.248336 1.377382 6.864560 25 C 10.635758 8.980240 8.574620 2.458834 5.389678 26 C 11.809486 10.034748 9.735137 3.739944 4.831830 27 C 13.046386 11.337744 10.970665 4.878391 3.509033 28 C 13.225875 11.690124 11.177763 5.072475 2.596079 29 C 12.198206 10.808181 10.191505 4.224912 3.510808 30 C 10.868743 9.434226 8.851299 2.839341 4.834513 31 C 14.589290 13.099449 12.550529 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585208 16.197253 33 H 2.150605 3.226506 2.129979 7.328423 14.507527 34 H 5.889086 4.236602 4.478620 4.134632 11.247730 35 H 7.478891 6.949303 6.586818 5.461095 10.934870 36 H 6.036510 4.890823 4.041386 2.560457 9.708415 37 H 10.047046 8.027625 8.066676 3.349925 7.732133 38 H 11.843429 9.940637 9.778014 4.093640 5.635823 39 H 13.956290 12.175497 11.873812 5.844467 3.485906 40 H 12.524035 11.290472 10.572957 4.860206 3.488904 41 H 10.093031 8.809670 8.125810 2.463768 5.654390 42 H 3.931488 3.305206 2.068721 4.940671 12.118887 43 H 4.149090 2.781720 2.084867 5.093287 12.399516 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539607 0.000000 14 C 4.066077 3.617353 1.516418 0.000000 15 C 4.671284 4.121622 2.677686 1.553806 0.000000 16 C 5.078917 5.054127 3.893849 2.587368 1.485177 17 C 5.808360 5.750568 4.987139 3.821166 2.457698 18 C 6.371735 5.878895 5.296745 4.361470 2.818461 19 C 5.794083 4.924901 4.472262 3.852106 2.412324 20 C 4.845204 3.857245 3.147827 2.661543 1.475363 21 C 5.491018 4.794371 2.596848 1.472674 1.574180 22 C 6.620949 6.175803 3.877815 2.617460 2.674382 23 C 8.505672 8.401157 6.079050 4.784818 4.870530 24 C 8.805693 8.377622 6.027108 4.829428 4.734174 25 C 10.207648 9.648542 7.301632 6.183461 5.979932 26 C 11.287378 10.867196 8.477658 7.327538 7.201735 27 C 12.582125 12.060246 9.680664 8.578648 8.381641 28 C 12.898043 12.167770 9.858993 8.844918 8.526637 29 C 11.974360 11.100969 8.875778 7.931917 7.532291 30 C 10.607891 9.796105 7.549425 6.561438 6.196420 31 C 14.299087 13.507595 11.220259 10.243111 9.890427 32 H 1.080202 3.134259 4.461995 4.884997 5.445663 33 H 3.149835 1.080281 2.876446 4.058196 4.417612 34 H 5.159949 5.480456 4.171697 2.768436 2.226750 35 H 7.443083 6.928850 6.316724 5.341896 3.790606 36 H 5.964053 4.894541 2.761017 2.186141 2.209845 37 H 9.275510 9.323658 7.023604 5.725048 5.841748 38 H 11.207806 10.977157 8.574236 7.378776 7.371858 39 H 13.433110 12.999477 10.595723 9.473740 9.323064 40 H 12.410241 11.385744 9.264124 8.416714 7.935210 41 H 9.934273 8.985835 6.838249 5.935293 5.485128 42 H 4.143918 2.666087 1.087416 2.175393 2.895814 43 H 3.893054 3.176946 1.093744 2.118358 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745518 2.359605 1.341824 0.000000 20 C 2.445112 2.738404 2.363624 1.328674 0.000000 21 C 2.636847 3.726708 4.044283 3.615648 2.649895 22 C 3.096309 4.133887 4.643004 4.572926 3.880845 23 C 4.720902 5.567079 6.299792 6.603897 6.139706 24 C 4.842313 5.577523 5.999976 6.180754 5.786180 25 C 6.106164 6.669239 6.902864 7.108058 6.858664 26 C 7.185416 7.738183 8.085899 8.398499 8.166554 27 C 8.395162 8.845858 9.060553 9.374156 9.232091 28 C 8.671317 9.023191 9.011927 9.237231 9.179276 29 C 7.811014 8.135599 7.976608 8.089764 8.045869 30 C 6.495176 6.917379 6.853947 6.941735 6.802563 31 C 10.039958 10.321305 10.227057 10.456787 10.465227 32 H 5.615894 6.274309 6.965798 6.537988 5.694131 33 H 5.520092 6.125530 6.004378 4.883176 3.866496 34 H 1.082884 2.109482 3.402505 3.827951 3.433445 35 H 3.300602 2.195942 1.088185 2.160659 3.330570 36 H 3.478974 4.380938 4.358137 3.684000 2.728041 37 H 5.538264 6.326237 7.149079 7.560652 7.142144 38 H 7.237600 7.865348 8.396939 8.771684 8.476559 39 H 9.261893 9.714703 10.001615 10.371880 10.229790 40 H 8.306328 8.542854 8.202794 8.235105 8.266120 41 H 5.936947 6.333023 6.118726 6.072881 5.935517 42 H 4.305255 5.242186 5.253394 4.230481 2.932720 43 H 4.676237 5.872497 6.281185 5.509591 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096938 4.721639 3.025052 2.507420 1.400788 27 C 7.281524 5.973489 4.408037 3.778605 2.421870 28 C 7.448667 6.305939 5.209628 4.268497 2.793600 29 C 6.486126 5.516510 4.953223 3.763932 2.421399 30 C 5.124797 4.130414 3.771739 2.484810 1.400264 31 C 8.829764 7.726979 6.623923 5.706902 4.232016 32 H 6.321301 7.339925 9.052542 9.476329 10.909265 33 H 4.999067 6.449856 8.782964 8.594992 9.769456 34 H 2.969138 3.077013 4.280065 4.703065 6.054279 35 H 4.841389 5.243116 6.652488 6.263821 6.981019 36 H 1.085548 2.129266 4.483625 3.906540 4.937329 37 H 4.931064 3.482312 1.080016 2.211309 2.944223 38 H 6.291850 4.839873 2.725618 2.734130 2.161298 39 H 8.227168 6.869158 5.071900 4.655412 3.406644 40 H 6.949101 6.155189 5.896393 4.634514 3.406246 41 H 4.466440 3.729719 4.035390 2.673208 2.145416 42 H 2.752650 4.145292 6.481075 6.199358 7.341293 43 H 3.076889 4.101364 6.080546 6.111897 7.380177 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399742 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926644 13.249835 13.639904 12.770314 11.392981 33 H 11.046708 12.169660 12.156926 11.016222 9.767026 34 H 6.987734 8.268393 8.716392 7.998880 6.666683 35 H 8.113791 8.972431 8.842417 7.824476 6.827617 36 H 6.255972 7.319332 7.302888 6.216870 4.927150 37 H 2.915004 4.248629 5.283828 5.309256 4.310812 38 H 1.084743 2.134020 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599501 9.712796 9.737416 8.652863 7.386919 43 H 8.469145 9.681041 9.932970 9.029752 7.719445 31 32 33 34 35 31 C 0.000000 32 H 15.055160 0.000000 33 H 13.448033 4.165316 0.000000 34 H 10.114839 5.563429 6.090535 0.000000 35 H 9.972407 8.010233 6.995579 4.185516 0.000000 36 H 8.621954 6.890950 4.865857 3.979689 5.081195 37 H 6.626600 9.742624 9.760792 4.969233 7.443499 38 H 4.587934 11.772316 11.255417 6.879451 8.490071 39 H 2.672046 14.060921 13.148004 9.054560 9.897444 40 H 2.673183 13.251724 11.202814 8.614150 7.985119 41 H 4.603185 10.767594 8.885531 6.259243 6.130251 42 H 11.044857 5.193440 2.568808 4.792210 6.214296 43 H 11.292374 4.797418 3.536018 4.764029 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605451 2.255829 0.000000 39 H 8.318925 4.703379 2.462612 0.000000 40 H 6.540203 6.331041 4.957273 4.297940 0.000000 41 H 4.123380 4.781258 4.293427 4.957438 2.486198 42 H 2.492683 7.489864 8.827388 10.679845 8.921211 43 H 3.226469 6.963455 8.497890 10.548384 9.471170 41 42 43 41 H 0.000000 42 H 6.571036 0.000000 43 H 7.095824 1.782416 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): 0.3255881 0.0636695 0.0617263 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 2864.6325523505 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000018 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1168 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2019 750. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001609 -0.000000389 -0.000000027 2 9 -0.000000749 -0.000002249 0.000000354 3 9 -0.000001894 0.000001328 -0.000000042 4 8 0.000001109 0.000000775 -0.000000152 5 1 0.000001247 0.000000880 -0.000000243 6 7 -0.000000524 0.000002473 -0.000000374 7 7 0.000000612 0.000001704 -0.000000351 8 7 -0.000000067 0.000002149 -0.000000378 9 7 0.000000227 -0.000000202 -0.000000022 10 7 -0.000000236 -0.000002123 0.000000336 11 6 0.000000257 0.000001920 -0.000000221 12 6 -0.000000826 0.000002587 -0.000000360 13 6 -0.000000022 0.000002036 -0.000000342 14 6 0.000000261 0.000001208 -0.000000191 15 6 -0.000000607 0.000000218 -0.000000207 16 6 -0.000000181 -0.000000679 0.000000186 17 6 -0.000000798 -0.000001355 0.000000330 18 6 -0.000001875 -0.000001365 0.000000298 19 6 -0.000002036 -0.000000040 0.000000086 20 6 -0.000001537 0.000000288 0.000000055 21 6 -0.000000087 0.000000589 0.000000015 22 6 0.000000580 0.000000090 -0.000000049 23 6 0.000001703 -0.000000895 0.000000040 24 6 0.000000828 -0.000000729 0.000000121 25 6 0.000000629 -0.000001000 0.000000155 26 6 0.000001359 -0.000001437 0.000000128 27 6 0.000001130 -0.000001690 0.000000262 28 6 0.000000186 -0.000001621 0.000000198 29 6 -0.000000557 -0.000001123 0.000000245 30 6 -0.000000320 -0.000000873 0.000000140 31 6 -0.000000097 -0.000001847 0.000000339 32 1 0.000000692 0.000001779 -0.000000359 33 1 -0.000001422 0.000002895 -0.000000413 34 1 0.000000521 -0.000000851 0.000000108 35 1 -0.000002350 -0.000001719 0.000000428 36 1 -0.000000611 0.000001083 -0.000000170 37 1 0.000002272 -0.000001375 0.000000117 38 1 0.000002041 -0.000001643 0.000000167 39 1 0.000001634 -0.000002138 0.000000275 40 1 -0.000001242 -0.000000952 0.000000222 41 1 -0.000000822 -0.000000440 0.000000103 42 1 -0.000000639 0.000002275 -0.000000351 43 1 0.000000603 0.000002457 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002895 RMS 0.000001103 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 0.000000042 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= 4.59D-11 DEPred=-1.31D-11 R=-3.50D+00 Trust test=-3.50D+00 RLast= 3.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-3.67166466D-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= 2.24700289D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 -0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 -0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 0.00000 0.00000 -0.00000 -0.00000 2.60287 R15 2.18766 -0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 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R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 -0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 -0.00000 0.00000 -0.00000 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-0.00599 D96 3.13684 0.00000 0.00000 -0.00000 -0.00000 3.13684 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12770 -0.00000 0.00000 -0.00000 -0.00000 3.12769 D100 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14006 D103 3.13534 -0.00000 0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.810546D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582879 5.331207 7.264141 2 9 0 -1.125995 7.964956 3.820222 3 9 0 3.877113 9.621365 3.832063 4 8 0 3.100050 5.639932 4.899418 5 1 0 3.275064 5.388970 3.970576 6 7 0 5.296556 7.400548 0.961293 7 7 0 4.416015 5.999734 2.488754 8 7 0 4.967716 7.072044 3.097032 9 7 0 2.037247 7.549116 8.475043 10 7 0 -0.334699 9.377308 15.478920 11 6 0 4.635384 6.244788 1.209159 12 6 0 5.483609 7.895698 2.170858 13 6 0 4.926131 7.189502 4.545750 14 6 0 3.519079 6.945281 5.055737 15 6 0 2.407033 8.020749 4.910695 16 6 0 1.047495 7.532805 4.565271 17 6 0 0.103322 8.392337 4.139260 18 6 0 0.339775 9.824209 4.264401 19 6 0 1.628883 10.191357 4.201990 20 6 0 2.656140 9.361250 4.347051 21 6 0 3.043501 7.598255 6.287086 22 6 0 2.260646 6.935970 7.350809 23 6 0 0.956782 5.544712 8.846188 24 6 0 1.298771 6.773332 9.341065 25 6 0 0.947364 7.316158 10.666789 26 6 0 0.338660 6.517191 11.643179 27 6 0 0.005222 7.042972 12.881104 28 6 0 0.283818 8.385914 13.160687 29 6 0 0.896952 9.192536 12.196441 30 6 0 1.225012 8.656940 10.959973 31 6 0 -0.058802 8.935564 14.445031 32 1 0 4.306281 5.565843 0.436138 33 1 0 5.967380 8.828041 2.423265 34 1 0 0.817132 6.480095 4.671915 35 1 0 -0.478069 10.459496 4.598602 36 1 0 3.666289 8.391684 6.688361 37 1 0 0.375599 4.764120 9.314522 38 1 0 0.129893 5.471848 11.442331 39 1 0 -0.464899 6.421816 13.635102 40 1 0 1.111006 10.231548 12.420708 41 1 0 1.699943 9.271301 10.204347 42 1 0 5.297157 8.175380 4.815672 43 1 0 5.570569 6.422125 4.984050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112261 0.000000 3 F 5.953833 5.270192 0.000000 4 O 2.826488 4.942657 4.194626 0.000000 5 H 3.703295 5.101728 4.277244 0.977936 0.000000 6 N 7.602595 7.052743 3.897200 4.840789 4.145921 7 N 5.592665 6.028995 3.900142 2.769932 1.967384 8 N 5.643796 6.201097 2.868575 2.964409 2.541828 9 N 2.567461 5.643260 5.407087 4.190421 5.146711 10 N 9.355780 11.770562 12.387421 11.734195 12.703511 11 C 6.842165 6.555159 4.342335 4.042414 3.195046 12 C 6.908968 6.812640 2.884156 4.267889 3.794778 13 C 4.692573 6.144587 2.742945 2.420913 2.509733 14 C 3.351291 4.913548 2.964287 1.379839 1.912909 15 C 3.667638 3.697909 2.426223 2.479655 2.926356 16 C 3.523856 2.337929 3.592550 2.812046 3.148293 17 C 4.617844 1.340022 3.980751 4.139318 4.371340 18 C 5.543538 2.408858 3.569429 5.052776 5.326687 19 C 5.744557 3.562578 2.348675 4.833860 5.081966 20 C 5.089455 4.065924 1.350424 3.788189 4.037797 21 C 2.868373 4.858455 3.288620 2.400802 3.209482 22 C 1.744174 4.999319 4.712312 2.897176 3.853339 23 C 1.714776 5.954484 7.091466 4.492177 5.400952 24 C 2.544417 6.146476 6.716267 4.925183 5.887643 25 C 3.990229 7.182983 7.785300 6.380153 7.346530 26 C 4.704319 8.089494 9.119764 7.339835 8.292417 27 C 6.080248 9.177652 10.174714 8.674894 9.634578 28 C 6.766687 9.455637 10.072802 9.149871 10.118664 29 C 6.301424 8.704040 8.889773 8.409588 9.369492 30 C 4.984751 7.548650 7.666216 7.024844 7.983358 31 C 8.200713 10.722292 11.340055 10.581033 11.550203 32 H 7.354835 6.835012 5.306953 4.623997 3.686047 33 H 7.408494 7.280959 2.642592 4.951460 4.633567 34 H 2.936997 2.589582 4.465021 2.443225 2.779183 35 H 6.136118 2.692287 4.500850 6.010126 6.339610 36 H 3.746817 5.601277 3.116890 3.330628 4.068869 37 H 2.446053 6.533565 8.118546 5.261447 6.111881 38 H 4.425858 8.117228 9.443322 7.187475 8.107163 39 H 6.780264 9.957420 11.188823 9.467438 10.414277 40 H 7.129250 9.171150 9.043700 9.033772 9.976895 41 H 4.917607 7.102782 6.743042 6.579468 7.510885 42 H 5.280168 6.503236 2.252751 3.356008 3.545014 43 H 4.721291 6.969849 3.798685 2.592769 2.713647 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191557 6.625313 6.143147 0.000000 10 N 15.696499 14.238036 13.665321 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431800 12 C 1.320307 2.198976 1.342515 7.193071 14.599739 13 C 3.609721 2.430432 1.454067 4.890226 12.328707 14 C 4.486777 2.878881 2.439497 3.775194 11.375811 15 C 4.932724 3.739827 3.278188 3.614381 11.002032 16 C 5.573210 4.243719 4.211432 4.033136 11.154388 17 C 6.168695 5.200773 5.147013 4.821836 11.390782 18 C 6.430733 5.864748 5.509537 5.078087 11.243668 19 C 5.634053 5.317234 4.700941 5.040553 11.475517 20 C 4.720117 4.224952 3.485168 4.550514 11.526660 21 C 5.786140 4.343545 3.762439 2.408758 9.953244 22 C 7.089322 5.400160 5.043944 1.299907 8.874803 23 C 9.189632 7.251917 7.174478 2.307117 7.768516 24 C 9.305711 7.567683 7.248333 1.377382 6.864559 25 C 10.635753 8.980243 8.574617 2.458834 5.389677 26 C 11.809477 10.034744 9.735125 3.739941 4.831830 27 C 13.046378 11.337741 10.970655 4.878390 3.509033 28 C 13.225872 11.690126 11.177760 5.072475 2.596079 29 C 12.198208 10.808190 10.191509 4.224915 3.510808 30 C 10.868744 9.434235 8.851304 2.839345 4.834512 31 C 14.589288 13.099452 12.550525 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585212 16.197260 33 H 2.150605 3.226506 2.129980 7.328411 14.507516 34 H 5.889073 4.236614 4.478617 4.134643 11.247751 35 H 7.478868 6.949316 6.586814 5.461128 10.934944 36 H 6.036508 4.890829 4.041387 2.560455 9.708413 37 H 10.047039 8.027628 8.066675 3.349926 7.732129 38 H 11.843414 9.940626 9.777995 4.093635 5.635824 39 H 13.956279 12.175490 11.873796 5.844464 3.485906 40 H 12.524041 11.290485 10.572967 4.860210 3.488903 41 H 10.093036 8.809685 8.125823 2.463775 5.654390 42 H 3.931489 3.305207 2.068721 4.940669 12.118881 43 H 4.149093 2.781710 2.084866 5.093280 12.399499 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617347 1.516419 0.000000 15 C 4.671290 4.121609 2.677687 1.553807 0.000000 16 C 5.078919 5.054108 3.893848 2.587367 1.485177 17 C 5.808359 5.750543 4.987137 3.821165 2.457697 18 C 6.371735 5.878869 5.296744 4.361470 2.818461 19 C 5.794090 4.924881 4.472263 3.852108 2.412326 20 C 4.845215 3.857232 3.147829 2.661543 1.475362 21 C 5.491020 4.794364 2.596849 1.472674 1.574181 22 C 6.620950 6.175796 3.877814 2.617459 2.674384 23 C 8.505671 8.401150 6.079048 4.784817 4.870533 24 C 8.805693 8.377615 6.027104 4.829427 4.734181 25 C 10.207648 9.648535 7.301626 6.183459 5.979941 26 C 11.287374 10.867182 8.477641 7.327532 7.201750 27 C 12.582122 12.060233 9.680648 8.578642 8.381656 28 C 12.898045 12.167763 9.858986 8.844916 8.526649 29 C 11.974366 11.100969 8.875781 7.931920 7.532298 30 C 10.607897 9.796105 7.549431 6.561442 6.196424 31 C 14.299090 13.507589 11.220252 10.243110 9.890439 32 H 1.080202 3.134259 4.461994 4.885001 5.445674 33 H 3.149835 1.080281 2.876448 4.058186 4.417590 34 H 5.159951 5.480440 4.171696 2.768436 2.226750 35 H 7.443083 6.928824 6.316726 5.341898 3.790607 36 H 5.964055 4.894536 2.761018 2.186141 2.209845 37 H 9.275508 9.323651 7.023603 5.725048 5.841750 38 H 11.207796 10.977137 8.574209 7.378765 7.371874 39 H 13.433104 12.999460 10.595700 9.473732 9.323082 40 H 12.410251 11.385749 9.264134 8.416720 7.935214 41 H 9.934283 8.985841 6.838266 5.935301 5.485125 42 H 4.143919 2.666088 1.087416 2.175393 2.895817 43 H 3.893048 3.176953 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745521 2.359607 1.341824 0.000000 20 C 2.445112 2.738404 2.363622 1.328675 0.000000 21 C 2.636848 3.726712 4.044288 3.615653 2.649894 22 C 3.096315 4.133896 4.643015 4.572934 3.880846 23 C 4.720910 5.567094 6.299807 6.603908 6.139708 24 C 4.842328 5.577548 6.000003 6.180773 5.786186 25 C 6.106184 6.669273 6.902902 7.108084 6.858674 26 C 7.185451 7.738240 8.085960 8.398540 8.166571 27 C 8.395197 8.845917 9.060617 9.374200 9.232110 28 C 8.671341 9.023235 9.011977 9.237266 9.179290 29 C 7.811025 8.135621 7.976635 8.089784 8.045877 30 C 6.495183 6.917393 6.853966 6.941749 6.802567 31 C 10.039984 10.321352 10.227110 10.456825 10.465244 32 H 5.615903 6.274316 6.965806 6.538002 5.694148 33 H 5.520063 6.125492 6.004338 4.883139 3.866468 34 H 1.082884 2.109482 3.402504 3.827954 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380942 4.358142 3.684004 2.728038 37 H 5.538271 6.326249 7.149092 7.560662 7.142146 38 H 7.237644 7.865419 8.397010 8.771732 8.476578 39 H 9.261936 9.714775 10.001691 10.371932 10.229812 40 H 8.306331 8.542864 8.202809 8.235117 8.266124 41 H 5.936937 6.333013 6.118719 6.072877 5.935513 42 H 4.305256 5.242187 5.253397 4.230485 2.932723 43 H 4.676236 5.872495 6.281185 5.509593 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096934 4.721637 3.025054 2.507420 1.400788 27 C 7.281522 5.973487 4.408037 3.778605 2.421870 28 C 7.448667 6.305939 5.209626 4.268496 2.793599 29 C 6.486130 5.516512 4.953220 3.763931 2.421398 30 C 5.124801 4.130416 3.771736 2.484810 1.400264 31 C 8.829765 7.726979 6.623921 5.706901 4.232016 32 H 6.321305 7.339928 9.052543 9.476332 10.909269 33 H 4.999055 6.449845 8.782954 8.594981 9.769444 34 H 2.969138 3.077016 4.280071 4.703076 6.054295 35 H 4.841398 5.243132 6.652509 6.263857 6.981069 36 H 1.085548 2.129266 4.483625 3.906538 4.937327 37 H 4.931064 3.482313 1.080016 2.211308 2.944221 38 H 6.291842 4.839867 2.725621 2.734129 2.161297 39 H 8.227164 6.869155 5.071902 4.655411 3.406643 40 H 6.949108 6.155192 5.896390 4.634514 3.406246 41 H 4.466448 3.729723 4.035387 2.673208 2.145416 42 H 2.752652 4.145293 6.481074 6.199355 7.341289 43 H 3.076890 4.101362 6.080542 6.111888 7.380165 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926645 13.249837 13.639910 12.770323 11.392989 33 H 11.046689 12.169643 12.156915 11.016218 9.767022 34 H 6.987764 8.268423 8.716411 7.998888 6.666686 35 H 8.113870 8.972516 8.842483 7.824514 6.827644 36 H 6.255963 7.319324 7.302886 6.216875 4.927156 37 H 2.915007 4.248629 5.283824 5.309250 4.310807 38 H 1.084743 2.134020 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599485 9.712781 9.737410 8.652870 7.386927 43 H 8.469115 9.681012 9.932954 9.029754 7.719450 31 32 33 34 35 31 C 0.000000 32 H 15.055167 0.000000 33 H 13.448022 4.165316 0.000000 34 H 10.114860 5.563436 6.090511 0.000000 35 H 9.972478 8.010240 6.995538 4.185516 0.000000 36 H 8.621951 6.890954 4.865847 3.979689 5.081204 37 H 6.626596 9.742624 9.760783 4.969238 7.443518 38 H 4.587935 11.772312 11.255392 6.879491 8.490163 39 H 2.672046 14.060921 13.147982 9.054597 9.897543 40 H 2.673183 13.251736 11.202816 8.614149 7.985140 41 H 4.603185 10.767605 8.885535 6.259232 6.130246 42 H 11.044851 5.193442 2.568809 4.792211 6.214301 43 H 11.292358 4.797411 3.536031 4.764027 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605435 2.255841 0.000000 39 H 8.318913 4.703382 2.462613 0.000000 40 H 6.540213 6.331034 4.957273 4.297940 0.000000 41 H 4.123396 4.781250 4.293427 4.957438 2.486198 42 H 2.492685 7.489864 8.827361 10.679823 8.921225 43 H 3.226472 6.963453 8.497845 10.548345 9.471182 41 42 43 41 H 0.000000 42 H 6.571058 0.000000 43 H 7.095847 1.782416 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): 0.3255872 0.0636695 0.0617262 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 2864.6319138465 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000056 0.000040 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2457. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1956 1837. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2457. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3229 3105. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001574 -0.000000467 -0.000000019 2 9 -0.000000648 -0.000002232 0.000000405 3 9 -0.000001828 0.000001341 -0.000000114 4 8 0.000001212 0.000000693 -0.000000316 5 1 0.000001186 0.000000909 -0.000000115 6 7 -0.000000429 0.000002445 -0.000000449 7 7 0.000000627 0.000001795 -0.000000282 8 7 -0.000000110 0.000002089 -0.000000440 9 7 0.000000199 -0.000000121 -0.000000010 10 7 -0.000000291 -0.000002106 0.000000369 11 6 0.000000211 0.000002007 -0.000000294 12 6 -0.000000838 0.000002536 -0.000000314 13 6 0.000000036 0.000002026 -0.000000291 14 6 0.000000197 0.000001115 -0.000000175 15 6 -0.000000516 0.000000202 -0.000000019 16 6 -0.000000259 -0.000000673 0.000000123 17 6 -0.000000839 -0.000001328 0.000000252 18 6 -0.000001921 -0.000001166 0.000000311 19 6 -0.000002244 -0.000000257 0.000000151 20 6 -0.000001475 0.000000421 0.000000027 21 6 -0.000000109 0.000000688 -0.000000094 22 6 0.000000589 0.000000034 0.000000024 23 6 0.000001752 -0.000000959 0.000000057 24 6 0.000000849 -0.000000697 0.000000066 25 6 0.000000642 -0.000000967 0.000000122 26 6 0.000001337 -0.000001515 0.000000141 27 6 0.000001060 -0.000001793 0.000000253 28 6 0.000000148 -0.000001600 0.000000252 29 6 -0.000000494 -0.000001055 0.000000218 30 6 -0.000000273 -0.000000860 0.000000108 31 6 -0.000000037 -0.000001822 0.000000376 32 1 0.000000670 0.000001766 -0.000000339 33 1 -0.000001418 0.000002871 -0.000000403 34 1 0.000000524 -0.000000880 0.000000116 35 1 -0.000002271 -0.000001804 0.000000418 36 1 -0.000000616 0.000001058 -0.000000152 37 1 0.000002280 -0.000001354 0.000000084 38 1 0.000002015 -0.000001599 0.000000153 39 1 0.000001612 -0.000002119 0.000000263 40 1 -0.000001232 -0.000000957 0.000000228 41 1 -0.000000806 -0.000000460 0.000000116 42 1 -0.000000666 0.000002299 -0.000000350 43 1 0.000000599 0.000002499 -0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002871 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 0.000000103 RMS 0.000000021 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= -7.28D-11 DEPred=-1.81D-11 R= 4.02D+00 Trust test= 4.02D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-4.99952324D-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= 2.24700272D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60287 -0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 -0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 -0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 -0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 -0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 -0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 -0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04093 -0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 -0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10532 -0.00000 0.00000 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3.13684 0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12769 0.00000 0.00000 0.00000 0.00000 3.12769 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 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 0.000007 0.000004 NO Predicted change in Energy=-1.220955D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582887 5.331203 7.264144 2 9 0 -1.125996 7.964951 3.820229 3 9 0 3.877110 9.621365 3.832061 4 8 0 3.100053 5.639931 4.899418 5 1 0 3.275064 5.388970 3.970575 6 7 0 5.296557 7.400551 0.961291 7 7 0 4.416009 5.999740 2.488751 8 7 0 4.967715 7.072047 3.097029 9 7 0 2.037249 7.549115 8.475043 10 7 0 -0.334706 9.377313 15.478915 11 6 0 4.635379 6.244795 1.209156 12 6 0 5.483611 7.895699 2.170857 13 6 0 4.926131 7.189503 4.545748 14 6 0 3.519081 6.945280 5.055737 15 6 0 2.407033 8.020747 4.910696 16 6 0 1.047495 7.532801 4.565275 17 6 0 0.103321 8.392333 4.139265 18 6 0 0.339772 9.824206 4.264407 19 6 0 1.628880 10.191354 4.201994 20 6 0 2.656139 9.361249 4.347052 21 6 0 3.043504 7.598253 6.287086 22 6 0 2.260650 6.935967 7.350810 23 6 0 0.956789 5.544709 8.846191 24 6 0 1.298774 6.773331 9.341065 25 6 0 0.947365 7.316158 10.666789 26 6 0 0.338650 6.517195 11.643176 27 6 0 0.005211 7.042977 12.881099 28 6 0 0.283815 8.385917 13.160684 29 6 0 0.896959 9.192536 12.196441 30 6 0 1.225020 8.656938 10.959974 31 6 0 -0.058807 8.935569 14.445027 32 1 0 4.306273 5.565851 0.436134 33 1 0 5.967386 8.828040 2.423265 34 1 0 0.817133 6.480092 4.671917 35 1 0 -0.478071 10.459491 4.598611 36 1 0 3.666291 8.391683 6.688361 37 1 0 0.375609 4.764115 9.314526 38 1 0 0.129875 5.471853 11.442325 39 1 0 -0.464919 6.421824 13.635095 40 1 0 1.111019 10.231546 12.420711 41 1 0 1.699959 9.271296 10.204351 42 1 0 5.297157 8.175381 4.815671 43 1 0 5.570571 6.422126 4.984047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112262 0.000000 3 F 5.953834 5.270191 0.000000 4 O 2.826488 4.942657 4.194626 0.000000 5 H 3.703295 5.101726 4.277243 0.977936 0.000000 6 N 7.602598 7.052748 3.897199 4.840791 4.145923 7 N 5.592665 6.028990 3.900136 2.769931 1.967384 8 N 5.643797 6.201098 2.868573 2.964409 2.541830 9 N 2.567461 5.643256 5.407087 4.190421 5.146711 10 N 9.355781 11.770551 12.387419 11.734196 12.703511 11 C 6.842166 6.555157 4.342330 4.042415 3.195048 12 C 6.908970 6.812645 2.884158 4.267890 3.794780 13 C 4.692573 6.144587 2.742945 2.420913 2.509734 14 C 3.351291 4.913548 2.964287 1.379840 1.912909 15 C 3.667639 3.697909 2.426223 2.479655 2.926355 16 C 3.523858 2.337929 3.592550 2.812046 3.148292 17 C 4.617846 1.340022 3.980751 4.139318 4.371338 18 C 5.543539 2.408859 3.569429 5.052776 5.326686 19 C 5.744558 3.562577 2.348675 4.833860 5.081964 20 C 5.089456 4.065924 1.350424 3.788189 4.037796 21 C 2.868373 4.858455 3.288621 2.400802 3.209482 22 C 1.744174 4.999318 4.712313 2.897177 3.853339 23 C 1.714776 5.954482 7.091466 4.492178 5.400952 24 C 2.544417 6.146471 6.716267 4.925184 5.887643 25 C 3.990229 7.182975 7.785299 6.380154 7.346530 26 C 4.704319 8.089480 9.119763 7.339837 8.292419 27 C 6.080249 9.177638 10.174713 8.674896 9.634579 28 C 6.766687 9.455627 10.072800 9.149872 10.118664 29 C 6.301424 8.704036 8.889772 8.409588 9.369491 30 C 4.984751 7.548648 7.666215 7.024843 7.983357 31 C 8.200713 10.722282 11.340053 10.581034 11.550203 32 H 7.354836 6.835008 5.306947 4.623998 3.686049 33 H 7.408496 7.280968 2.642598 4.951462 4.633570 34 H 2.936999 2.589582 4.465021 2.443225 2.779181 35 H 6.136119 2.692288 4.500850 6.010126 6.339608 36 H 3.746817 5.601276 3.116891 3.330628 4.068869 37 H 2.446053 6.533564 8.118547 5.261447 6.111881 38 H 4.425859 8.117210 9.443322 7.187478 8.107165 39 H 6.780264 9.957402 11.188822 9.467441 10.414278 40 H 7.129250 9.171149 9.043698 9.033772 9.976894 41 H 4.917607 7.102786 6.743041 6.579467 7.510883 42 H 5.280168 6.503236 2.252752 3.356008 3.545015 43 H 4.721290 6.969849 3.798686 2.592769 2.713648 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191558 6.625311 6.143147 0.000000 10 N 15.696500 14.238036 13.665322 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431800 12 C 1.320307 2.198975 1.342515 7.193072 14.599740 13 C 3.609721 2.430432 1.454067 4.890227 12.328709 14 C 4.486778 2.878879 2.439497 3.775194 11.375812 15 C 4.932726 3.739823 3.278187 3.614380 11.002029 16 C 5.573213 4.243715 4.211432 4.033134 11.154383 17 C 6.168699 5.200768 5.147013 4.821832 11.390773 18 C 6.430737 5.864742 5.509537 5.078082 11.243657 19 C 5.634055 5.317228 4.700940 5.040550 11.475508 20 C 4.720118 4.224946 3.485167 4.550512 11.526655 21 C 5.786141 4.343543 3.762439 2.408758 9.953244 22 C 7.089324 5.400159 5.043944 1.299907 8.874803 23 C 9.189634 7.251917 7.174479 2.307117 7.768516 24 C 9.305713 7.567682 7.248334 1.377382 6.864560 25 C 10.635754 8.980242 8.574617 2.458834 5.389678 26 C 11.809480 10.034745 9.735128 3.739942 4.831830 27 C 13.046380 11.337742 10.970657 4.878390 3.509033 28 C 13.225873 11.690125 11.177760 5.072475 2.596079 29 C 12.198207 10.808187 10.191508 4.224914 3.510808 30 C 10.868743 9.434232 8.851302 2.839344 4.834512 31 C 14.589288 13.099451 12.550526 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585211 16.197258 33 H 2.150605 3.226506 2.129979 7.328413 14.507518 34 H 5.889077 4.236610 4.478617 4.134641 11.247747 35 H 7.478872 6.949310 6.586813 5.461122 10.934929 36 H 6.036508 4.890827 4.041386 2.560455 9.708413 37 H 10.047042 8.027628 8.066675 3.349925 7.732130 38 H 11.843418 9.940629 9.778000 4.093636 5.635824 39 H 13.956282 12.175492 11.873800 5.844464 3.485906 40 H 12.524039 11.290481 10.572964 4.860209 3.488904 41 H 10.093034 8.809681 8.125819 2.463773 5.654391 42 H 3.931489 3.305207 2.068721 4.940669 12.118882 43 H 4.149092 2.781712 2.084866 5.093282 12.399503 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617348 1.516418 0.000000 15 C 4.671288 4.121612 2.677687 1.553807 0.000000 16 C 5.078918 5.054112 3.893848 2.587367 1.485177 17 C 5.808357 5.750548 4.987137 3.821165 2.457697 18 C 6.371733 5.878874 5.296744 4.361470 2.818461 19 C 5.794087 4.924885 4.472263 3.852107 2.412326 20 C 4.845211 3.857235 3.147829 2.661542 1.475362 21 C 5.491020 4.794366 2.596848 1.472674 1.574181 22 C 6.620950 6.175798 3.877814 2.617460 2.674384 23 C 8.505671 8.401152 6.079049 4.784817 4.870533 24 C 8.805693 8.377617 6.027105 4.829427 4.734179 25 C 10.207648 9.648536 7.301627 6.183460 5.979939 26 C 11.287376 10.867185 8.477645 7.327533 7.201747 27 C 12.582123 12.060236 9.680651 8.578643 8.381653 28 C 12.898044 12.167764 9.858987 8.844917 8.526647 29 C 11.974364 11.100968 8.875780 7.931919 7.532297 30 C 10.607895 9.796104 7.549429 6.561441 6.196423 31 C 14.299089 13.507590 11.220253 10.243110 9.890437 32 H 1.080202 3.134259 4.461995 4.885000 5.445671 33 H 3.149835 1.080281 2.876447 4.058188 4.417595 34 H 5.159950 5.480444 4.171696 2.768436 2.226750 35 H 7.443080 6.928829 6.316725 5.341897 3.790607 36 H 5.964054 4.894537 2.761018 2.186141 2.209845 37 H 9.275509 9.323653 7.023603 5.725048 5.841750 38 H 11.207799 10.977142 8.574215 7.378767 7.371871 39 H 13.433106 12.999464 10.595705 9.473734 9.323078 40 H 12.410248 11.385747 9.264132 8.416718 7.935213 41 H 9.934280 8.985839 6.838262 5.935299 5.485125 42 H 4.143919 2.666088 1.087416 2.175393 2.895817 43 H 3.893049 3.176951 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359607 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636848 3.726711 4.044287 3.615652 2.649894 22 C 3.096314 4.133895 4.643014 4.572933 3.880846 23 C 4.720909 5.567093 6.299805 6.603907 6.139708 24 C 4.842325 5.577544 5.999999 6.180769 5.786184 25 C 6.106180 6.669267 6.902895 7.108079 6.858671 26 C 7.185444 7.738229 8.085948 8.398531 8.166567 27 C 8.395191 8.845906 9.060604 9.374191 9.232105 28 C 8.671337 9.023227 9.011967 9.237258 9.179287 29 C 7.811023 8.135617 7.976630 8.089780 8.045874 30 C 6.495182 6.917391 6.853963 6.941746 6.802565 31 C 10.039979 10.321343 10.227100 10.456817 10.465240 32 H 5.615899 6.274312 6.965801 6.537997 5.694143 33 H 5.520070 6.125501 6.004347 4.883148 3.866475 34 H 1.082884 2.109482 3.402504 3.827953 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380941 4.358142 3.684003 2.728038 37 H 5.538270 6.326249 7.149091 7.560661 7.142146 38 H 7.237635 7.865405 8.396996 8.771722 8.476574 39 H 9.261928 9.714761 10.001676 10.371921 10.229807 40 H 8.306331 8.542862 8.202807 8.235114 8.266122 41 H 5.936939 6.333016 6.118721 6.072878 5.935513 42 H 4.305256 5.242187 5.253397 4.230485 2.932723 43 H 4.676236 5.872495 6.281185 5.509592 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096935 4.721637 3.025053 2.507420 1.400788 27 C 7.281522 5.973488 4.408038 3.778605 2.421870 28 C 7.448667 6.305939 5.209627 4.268497 2.793599 29 C 6.486129 5.516511 4.953221 3.763931 2.421398 30 C 5.124800 4.130416 3.771737 2.484810 1.400264 31 C 8.829765 7.726979 6.623922 5.706902 4.232016 32 H 6.321304 7.339927 9.052544 9.476331 10.909268 33 H 4.999058 6.449847 8.782956 8.594983 9.769446 34 H 2.969138 3.077016 4.280071 4.703075 6.054292 35 H 4.841396 5.243130 6.652506 6.263851 6.981059 36 H 1.085548 2.129266 4.483625 3.906539 4.937327 37 H 4.931064 3.482312 1.080016 2.211308 2.944222 38 H 6.291844 4.839869 2.725621 2.734129 2.161298 39 H 8.227165 6.869156 5.071902 4.655412 3.406643 40 H 6.949106 6.155191 5.896391 4.634514 3.406246 41 H 4.466446 3.729722 4.035388 2.673208 2.145416 42 H 2.752652 4.145293 6.481074 6.199355 7.341290 43 H 3.076891 4.101363 6.080543 6.111890 7.380168 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926645 13.249838 13.639909 12.770320 11.392987 33 H 11.046693 12.169646 12.156917 11.016218 9.767022 34 H 6.987758 8.268417 8.716408 7.998886 6.666685 35 H 8.113854 8.972499 8.842470 7.824507 6.827640 36 H 6.255964 7.319326 7.302886 6.216874 4.927154 37 H 2.915007 4.248630 5.283825 5.309251 4.310808 38 H 1.084743 2.134020 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599488 9.712784 9.737411 8.652868 7.386925 43 H 8.469122 9.681019 9.932958 9.029754 7.719450 31 32 33 34 35 31 C 0.000000 32 H 15.055166 0.000000 33 H 13.448024 4.165316 0.000000 34 H 10.114856 5.563434 6.090517 0.000000 35 H 9.972464 8.010236 6.995547 4.185516 0.000000 36 H 8.621951 6.890953 4.865849 3.979689 5.081203 37 H 6.626597 9.742625 9.760785 4.969238 7.443515 38 H 4.587935 11.772314 11.255397 6.879483 8.490144 39 H 2.672046 14.060922 13.147987 9.054590 9.897523 40 H 2.673183 13.251733 11.202814 8.614150 7.985137 41 H 4.603185 10.767602 8.885533 6.259235 6.130248 42 H 11.044852 5.193441 2.568809 4.792211 6.214301 43 H 11.292362 4.797412 3.536027 4.764027 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605439 2.255839 0.000000 39 H 8.318915 4.703382 2.462613 0.000000 40 H 6.540210 6.331036 4.957273 4.297940 0.000000 41 H 4.123393 4.781252 4.293427 4.957438 2.486198 42 H 2.492685 7.489864 8.827367 10.679828 8.921222 43 H 3.226472 6.963453 8.497855 10.548354 9.471180 41 42 43 41 H 0.000000 42 H 6.571053 0.000000 43 H 7.095842 1.782416 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): 0.3255874 0.0636695 0.0617263 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 2864.6320151102 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2748 1317. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2494. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3117 511. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001641 -0.000000379 -0.000000010 2 9 -0.000000668 -0.000002231 0.000000380 3 9 -0.000001813 0.000001346 -0.000000101 4 8 0.000001140 0.000000780 -0.000000172 5 1 0.000001218 0.000000898 -0.000000219 6 7 -0.000000598 0.000002530 -0.000000372 7 7 0.000000706 0.000001763 -0.000000291 8 7 -0.000000099 0.000002182 -0.000000429 9 7 0.000000284 -0.000000184 -0.000000033 10 7 -0.000000222 -0.000002127 0.000000336 11 6 0.000000282 0.000001891 -0.000000346 12 6 -0.000000791 0.000002527 -0.000000300 13 6 -0.000000002 0.000002051 -0.000000336 14 6 0.000000241 0.000001047 -0.000000127 15 6 -0.000000604 0.000000264 -0.000000055 16 6 -0.000000171 -0.000000714 0.000000156 17 6 -0.000000858 -0.000001299 0.000000289 18 6 -0.000001990 -0.000001301 0.000000298 19 6 -0.000002135 -0.000000104 0.000000129 20 6 -0.000001504 0.000000276 0.000000070 21 6 -0.000000082 0.000000602 -0.000000099 22 6 0.000000517 0.000000104 -0.000000058 23 6 0.000001638 -0.000000958 0.000000039 24 6 0.000000869 -0.000000711 0.000000078 25 6 0.000000625 -0.000001004 0.000000169 26 6 0.000001346 -0.000001481 0.000000170 27 6 0.000001116 -0.000001873 0.000000214 28 6 0.000000186 -0.000001603 0.000000197 29 6 -0.000000503 -0.000001045 0.000000109 30 6 -0.000000308 -0.000000818 0.000000117 31 6 -0.000000153 -0.000001784 0.000000491 32 1 0.000000693 0.000001754 -0.000000349 33 1 -0.000001436 0.000002868 -0.000000418 34 1 0.000000522 -0.000000841 0.000000121 35 1 -0.000002298 -0.000001778 0.000000393 36 1 -0.000000617 0.000001063 -0.000000163 37 1 0.000002279 -0.000001361 0.000000105 38 1 0.000002066 -0.000001627 0.000000174 39 1 0.000001650 -0.000002137 0.000000304 40 1 -0.000001261 -0.000000927 0.000000231 41 1 -0.000000848 -0.000000445 0.000000110 42 1 -0.000000658 0.000002288 -0.000000352 43 1 0.000000600 0.000002494 -0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002868 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 0.000000264 RMS 0.000000055 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= -9.09D-13 DEPred=-1.22D-12 R= 7.45D-01 Trust test= 7.45D-01 RLast= 2.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-7.76864906D-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= 2.24700275D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 -0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 -0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 0.00000 0.00000 -0.00000 -0.00000 2.60287 R15 2.18766 -0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 -0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 -0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 -0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 -0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 -0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 -0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 -0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71822 R45 2.62076 0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A7 2.27677 -0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90258 -0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 -0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10532 -0.00000 0.00000 0.00000 0.00000 2.10533 A26 2.03695 0.00000 0.00000 -0.00000 -0.00000 2.03695 A27 2.14564 -0.00000 0.00000 -0.00000 -0.00000 2.14564 A28 1.94359 0.00000 0.00000 0.00000 0.00000 1.94359 A29 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A30 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A31 2.10126 -0.00000 0.00000 -0.00000 -0.00000 2.10126 A32 2.08428 0.00000 0.00000 0.00000 0.00000 2.08429 A33 2.09755 0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11204 -0.00000 0.00000 -0.00000 -0.00000 2.11203 A35 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A36 2.07906 0.00000 0.00000 0.00000 0.00000 2.07906 A37 2.00525 0.00000 0.00000 0.00000 0.00000 2.00526 A38 2.06947 0.00000 0.00000 -0.00000 -0.00000 2.06947 A39 2.18534 -0.00000 0.00000 -0.00000 -0.00000 2.18534 A40 2.17335 -0.00000 0.00000 -0.00000 -0.00000 2.17334 A41 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 A42 2.13774 -0.00000 0.00000 -0.00000 -0.00000 2.13774 A43 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 A44 2.18258 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D59 -0.19238 0.00000 0.00000 -0.00000 -0.00000 -0.19238 D60 -2.54930 0.00000 0.00000 -0.00000 -0.00000 -2.54931 D61 2.32753 0.00000 0.00000 0.00000 0.00000 2.32753 D62 -0.02939 0.00000 0.00000 0.00000 0.00000 -0.02939 D63 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D64 -0.20508 0.00000 0.00000 -0.00000 -0.00000 -0.20508 D65 -0.01840 -0.00000 0.00000 0.00000 0.00000 -0.01840 D66 2.92186 0.00000 0.00000 -0.00000 -0.00000 2.92186 D67 -2.82269 0.00000 0.00000 -0.00000 -0.00000 -2.82269 D68 0.53623 0.00000 0.00000 -0.00000 -0.00000 0.53623 D69 0.51590 -0.00000 0.00000 -0.00000 -0.00000 0.51590 D70 -2.40836 -0.00000 0.00000 -0.00000 -0.00000 -2.40837 D71 -0.28212 0.00000 0.00000 0.00000 0.00000 -0.28212 D72 2.62557 0.00000 0.00000 0.00000 0.00000 2.62558 D73 2.72193 0.00000 0.00000 0.00001 0.00001 2.72194 D74 -0.25477 0.00000 0.00000 0.00000 0.00000 -0.25476 D75 -0.14304 0.00000 0.00000 -0.00002 -0.00002 -0.14306 D76 2.98585 -0.00000 0.00000 -0.00002 -0.00002 2.98583 D77 1.17346 0.00000 0.00000 -0.00001 -0.00001 1.17345 D78 -1.98083 -0.00000 0.00000 -0.00002 -0.00002 -1.98085 D79 -2.75550 0.00000 0.00000 -0.00001 -0.00001 -2.75552 D80 0.37339 -0.00000 0.00000 -0.00002 -0.00002 0.37337 D81 0.01167 -0.00000 0.00000 0.00000 0.00000 0.01168 D82 -3.13821 0.00000 0.00000 0.00000 0.00000 -3.13820 D83 -3.12471 -0.00000 0.00000 0.00001 0.00001 -3.12471 D84 0.00859 0.00000 0.00000 0.00001 0.00001 0.00860 D85 -3.00734 0.00000 0.00000 0.00008 0.00008 -3.00726 D86 0.13495 0.00000 0.00000 0.00007 0.00007 0.13503 D87 0.14289 0.00000 0.00000 0.00008 0.00008 0.14297 D88 -2.99800 0.00000 0.00000 0.00008 0.00008 -2.99793 D89 -3.13341 -0.00000 0.00000 0.00000 0.00000 -3.13341 D90 0.01837 -0.00000 0.00000 0.00001 0.00001 0.01837 D91 0.00748 -0.00000 0.00000 0.00000 0.00000 0.00749 D92 -3.12392 0.00000 0.00000 0.00001 0.00001 -3.12391 D93 3.13491 0.00000 0.00000 -0.00000 -0.00000 3.13491 D94 -0.00544 0.00000 0.00000 -0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 0.00000 -0.00000 -0.00000 -0.00599 D96 3.13684 0.00000 0.00000 -0.00000 -0.00000 3.13683 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14050 D99 3.12769 -0.00000 0.00000 -0.00001 -0.00001 3.12769 D100 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00898 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14006 D103 3.13534 -0.00000 0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00337 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-4.358884D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582830 5.331226 7.264126 2 9 0 -1.125984 7.964984 3.820167 3 9 0 3.877135 9.621369 3.832086 4 8 0 3.100029 5.639937 4.899417 5 1 0 3.275058 5.388969 3.970580 6 7 0 5.296560 7.400534 0.961307 7 7 0 4.416039 5.999710 2.488769 8 7 0 4.967720 7.072032 3.097045 9 7 0 2.037234 7.549120 8.475042 10 7 0 -0.334655 9.377281 15.478948 11 6 0 4.635408 6.244764 1.209174 12 6 0 5.483601 7.895692 2.170871 13 6 0 4.926125 7.189492 4.545763 14 6 0 3.519067 6.945283 5.055740 15 6 0 2.407028 8.020758 4.910688 16 6 0 1.047493 7.532822 4.565249 17 6 0 0.103331 8.392359 4.139221 18 6 0 0.339790 9.824230 4.264361 19 6 0 1.628901 10.191372 4.201969 20 6 0 2.656151 9.361259 4.347049 21 6 0 3.043484 7.598260 6.287084 22 6 0 2.260620 6.935979 7.350803 23 6 0 0.956741 5.544729 8.846177 24 6 0 1.298751 6.773340 9.341061 25 6 0 0.947358 7.316159 10.666792 26 6 0 0.338718 6.517170 11.643205 27 6 0 0.005292 7.042945 12.881136 28 6 0 0.283836 8.385901 13.160702 29 6 0 0.896906 9.192545 12.196433 30 6 0 1.224955 8.656955 10.959959 31 6 0 -0.058770 8.935544 14.445053 32 1 0 4.306320 5.565810 0.436154 33 1 0 5.967355 8.828044 2.423275 34 1 0 0.817121 6.480115 4.671893 35 1 0 -0.478056 10.459522 4.598546 36 1 0 3.666273 8.391686 6.688362 37 1 0 0.375545 4.764144 9.314506 38 1 0 0.129998 5.471815 11.442370 39 1 0 -0.464777 6.421772 13.635153 40 1 0 1.110921 10.231567 12.420688 41 1 0 1.699839 9.271332 10.204316 42 1 0 5.297158 8.175367 4.815687 43 1 0 5.570553 6.422110 4.984068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112260 0.000000 3 F 5.953827 5.270195 0.000000 4 O 2.826489 4.942652 4.194626 0.000000 5 H 3.703298 5.101730 4.277252 0.977936 0.000000 6 N 7.602589 7.052713 3.897211 4.840782 4.145913 7 N 5.592671 6.029009 3.900171 2.769936 1.967386 8 N 5.643797 6.201088 2.868585 2.964407 2.541824 9 N 2.567461 5.643293 5.407078 4.190418 5.146712 10 N 9.355779 11.770639 12.387418 11.734191 12.703510 11 C 6.842165 6.555157 4.342362 4.042413 3.195043 12 C 6.908961 6.812606 2.884152 4.267881 3.794769 13 C 4.692576 6.144583 2.742943 2.420913 2.509729 14 C 3.351292 4.913546 2.964284 1.379839 1.912910 15 C 3.667636 3.697908 2.426221 2.479654 2.926362 16 C 3.523854 2.337929 3.592552 2.812043 3.148299 17 C 4.617843 1.340022 3.980754 4.139314 4.371344 18 C 5.543538 2.408858 3.569429 5.052773 5.326691 19 C 5.744558 3.562579 2.348675 4.833861 5.081973 20 C 5.089451 4.065923 1.350425 3.788188 4.037804 21 C 2.868373 4.858460 3.288611 2.400801 3.209483 22 C 1.744174 4.999333 4.712304 2.897175 3.853340 23 C 1.714776 5.954507 7.091460 4.492177 5.400953 24 C 2.544416 6.146514 6.716260 4.925181 5.887643 25 C 3.990228 7.183035 7.785293 6.380151 7.346530 26 C 4.704318 8.089589 9.119760 7.339826 8.292412 27 C 6.080247 9.177750 10.174711 8.674887 9.634574 28 C 6.766685 9.455705 10.072797 9.149868 10.118663 29 C 6.301422 8.704069 8.889767 8.409590 9.369495 30 C 4.984749 7.548667 7.666207 7.024846 7.983362 31 C 8.200712 10.722366 11.340052 10.581030 11.550203 32 H 7.354837 6.835021 5.306987 4.623998 3.686047 33 H 7.408483 7.280909 2.642561 4.951450 4.633557 34 H 2.936993 2.589581 4.465024 2.443222 2.779189 35 H 6.136121 2.692285 4.500850 6.010125 6.339614 36 H 3.746819 5.601281 3.116873 3.330627 4.068869 37 H 2.446054 6.533585 8.118540 5.261448 6.111884 38 H 4.425857 8.117350 9.443319 7.187460 8.107152 39 H 6.780263 9.957542 11.188822 9.467427 10.414270 40 H 7.129248 9.171156 9.043692 9.033777 9.976902 41 H 4.917605 7.102758 6.743030 6.579476 7.510893 42 H 5.280172 6.503236 2.252745 3.356008 3.545011 43 H 4.721295 6.969845 3.798682 2.592769 2.713639 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350639 0.000000 9 N 8.191551 6.625319 6.143144 0.000000 10 N 15.696497 14.238041 13.665316 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825899 15.431806 12 C 1.320307 2.198976 1.342515 7.193062 14.599730 13 C 3.609721 2.430430 1.454067 4.890221 12.328696 14 C 4.486772 2.878889 2.439497 3.775193 11.375810 15 C 4.932716 3.739847 3.278189 3.614389 11.002049 16 C 5.573193 4.243738 4.211429 4.033155 11.154424 17 C 6.168670 5.200790 5.147007 4.821865 11.390843 18 C 6.430711 5.864766 5.509533 5.078117 11.243736 19 C 5.634039 5.317257 4.700942 5.040574 11.475563 20 C 4.720112 4.224976 3.485172 4.550520 11.526679 21 C 5.786135 4.343554 3.762439 2.408758 9.953245 22 C 7.089317 5.400167 5.043943 1.299907 8.874804 23 C 9.189626 7.251923 7.174477 2.307117 7.768514 24 C 9.305705 7.567688 7.248330 1.377382 6.864559 25 C 10.635748 8.980248 8.574613 2.458835 5.389677 26 C 11.809466 10.034740 9.735111 3.739937 4.831830 27 C 13.046368 11.337738 10.970641 4.878387 3.509033 28 C 13.225868 11.690130 11.177755 5.072476 2.596080 29 C 12.198210 10.808202 10.191514 4.224919 3.510808 30 C 10.868745 9.434247 8.851310 2.839349 4.834512 31 C 14.589285 13.099457 12.550521 6.477379 1.157662 32 H 2.150017 2.100842 3.128337 8.585220 16.197271 33 H 2.150605 3.226506 2.129980 7.328395 14.507500 34 H 5.889058 4.236630 4.478614 4.134658 11.247782 35 H 7.478844 6.949334 6.586810 5.461167 10.935033 36 H 6.036504 4.890836 4.041387 2.560451 9.708409 37 H 10.047034 8.027634 8.066675 3.349926 7.732125 38 H 11.843396 9.940613 9.777970 4.093627 5.635825 39 H 13.956266 12.175482 11.873777 5.844460 3.485907 40 H 12.524047 11.290502 10.572979 4.860216 3.488903 41 H 10.093043 8.809705 8.125839 2.463785 5.654390 42 H 3.931490 3.305208 2.068721 4.940665 12.118871 43 H 4.149096 2.781697 2.084865 5.093270 12.399477 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479921 2.539608 0.000000 14 C 4.066081 3.617339 1.516419 0.000000 15 C 4.671300 4.121594 2.677689 1.553808 0.000000 16 C 5.078924 5.054086 3.893847 2.587367 1.485176 17 C 5.808362 5.750512 4.987134 3.821164 2.457697 18 C 6.371740 5.878839 5.296743 4.361470 2.818461 19 C 5.794102 4.924857 4.472265 3.852110 2.412329 20 C 4.845230 3.857216 3.147831 2.661543 1.475362 21 C 5.491024 4.794356 2.596849 1.472674 1.574181 22 C 6.620952 6.175788 3.877813 2.617459 2.674386 23 C 8.505672 8.401143 6.079047 4.784818 4.870537 24 C 8.805695 8.377606 6.027098 4.829425 4.734188 25 C 10.207651 9.648525 7.301618 6.183457 5.979952 26 C 11.287371 10.867164 8.477618 7.327523 7.201768 27 C 12.582121 12.060217 9.680626 8.578635 8.381676 28 C 12.898049 12.167754 9.858976 8.844914 8.526664 29 C 11.974375 11.100968 8.875786 7.931924 7.532305 30 C 10.607906 9.796104 7.549438 6.561446 6.196428 31 C 14.299094 13.507580 11.220242 10.243108 9.890455 32 H 1.080202 3.134259 4.461994 4.885006 5.445690 33 H 3.149835 1.080281 2.876450 4.058173 4.417562 34 H 5.159954 5.480420 4.171695 2.768436 2.226749 35 H 7.443087 6.928794 6.316727 5.341900 3.790608 36 H 5.964059 4.894530 2.761019 2.186140 2.209844 37 H 9.275510 9.323645 7.023604 5.725049 5.841753 38 H 11.207786 10.977110 8.574173 7.378750 7.371896 39 H 13.433100 12.999439 10.595670 9.473722 9.323106 40 H 12.410264 11.385754 9.264149 8.416727 7.935217 41 H 9.934297 8.985849 6.838289 5.935312 5.485120 42 H 4.143920 2.666089 1.087415 2.175394 2.895820 43 H 3.893042 3.176961 1.093744 2.118358 3.545272 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456649 0.000000 19 C 2.745523 2.359609 1.341825 0.000000 20 C 2.445112 2.738403 2.363621 1.328675 0.000000 21 C 2.636850 3.726716 4.044294 3.615658 2.649892 22 C 3.096322 4.133909 4.643028 4.572943 3.880846 23 C 4.720921 5.567112 6.299825 6.603920 6.139710 24 C 4.842347 5.577580 6.000035 6.180794 5.786192 25 C 6.106210 6.669316 6.902947 7.108114 6.858685 26 C 7.185497 7.738315 8.086036 8.398591 8.166592 27 C 8.395245 8.845994 9.060698 9.374254 9.232133 28 C 8.671373 9.023289 9.012036 9.237306 9.179307 29 C 7.811038 8.135645 7.976664 8.089804 8.045883 30 C 6.495189 6.917407 6.853983 6.941761 6.802569 31 C 10.040018 10.321410 10.227175 10.456869 10.465262 32 H 5.615917 6.274329 6.965821 6.538024 5.694172 33 H 5.520027 6.125445 6.004287 4.883093 3.866432 34 H 1.082884 2.109482 3.402504 3.827956 3.433445 35 H 3.300602 2.195940 1.088186 2.160659 3.330568 36 H 3.478975 4.380945 4.358148 3.684007 2.728034 37 H 5.538279 6.326264 7.149106 7.560671 7.142147 38 H 7.237703 7.865512 8.397104 8.771793 8.476604 39 H 9.261995 9.714869 10.001789 10.371998 10.229841 40 H 8.306333 8.542870 8.202819 8.235124 8.266125 41 H 5.936922 6.332993 6.118700 6.072864 5.935503 42 H 4.305257 5.242188 5.253399 4.230489 2.932726 43 H 4.676235 5.872493 6.281185 5.509595 4.187855 21 22 23 24 25 21 C 0.000000 22 C 1.477494 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540215 1.475023 0.000000 26 C 6.096929 4.721633 3.025056 2.507419 1.400788 27 C 7.281518 5.973485 4.408038 3.778604 2.421870 28 C 7.448668 6.305939 5.209624 4.268496 2.793599 29 C 6.486134 5.516514 4.953217 3.763931 2.421398 30 C 5.124807 4.130420 3.771732 2.484810 1.400264 31 C 8.829766 7.726980 6.623919 5.706901 4.232016 32 H 6.321313 7.339934 9.052547 9.476338 10.909276 33 H 4.999041 6.449831 8.782942 8.594966 9.769428 34 H 2.969139 3.077022 4.280081 4.703093 6.054317 35 H 4.841407 5.243150 6.652533 6.263899 6.981128 36 H 1.085548 2.129265 4.483625 3.906535 4.937323 37 H 4.931064 3.482313 1.080016 2.211308 2.944220 38 H 6.291832 4.839861 2.725627 2.734127 2.161297 39 H 8.227158 6.869152 5.071904 4.655411 3.406643 40 H 6.949116 6.155197 5.896385 4.634514 3.406246 41 H 4.466459 3.729729 4.035382 2.673209 2.145417 42 H 2.752655 4.145293 6.481074 6.199351 7.341282 43 H 3.076891 4.101360 6.080538 6.111878 7.380150 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398694 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926649 13.249843 13.639920 12.770335 11.393001 33 H 11.046664 12.169619 12.156899 11.016211 9.767016 34 H 6.987807 8.268466 8.716438 7.998897 6.666689 35 H 8.113968 8.972621 8.842562 7.824554 6.827670 36 H 6.255949 7.319312 7.302882 6.216881 4.927164 37 H 2.915012 4.248631 5.283820 5.309242 4.310799 38 H 1.084743 2.134021 3.386477 3.873060 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874003 40 H 3.872664 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873315 3.395478 2.149288 1.083499 42 H 8.599462 9.712759 9.737402 8.652877 7.386937 43 H 8.469076 9.680974 9.932935 9.029756 7.719458 31 32 33 34 35 31 C 0.000000 32 H 15.055178 0.000000 33 H 13.448007 4.165316 0.000000 34 H 10.114889 5.563447 6.090481 0.000000 35 H 9.972563 8.010254 6.995487 4.185516 0.000000 36 H 8.621948 6.890961 4.865835 3.979689 5.081215 37 H 6.626592 9.742628 9.760773 4.969246 7.443537 38 H 4.587936 11.772311 11.255358 6.879548 8.490282 39 H 2.672046 14.060925 13.147953 9.054651 9.897670 40 H 2.673183 13.251752 11.202816 8.614148 7.985156 41 H 4.603185 10.767619 8.885538 6.259216 6.130226 42 H 11.044842 5.193444 2.568810 4.792211 6.214307 43 H 11.292337 4.797401 3.536047 4.764026 7.282513 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605413 2.255858 0.000000 39 H 8.318896 4.703388 2.462615 0.000000 40 H 6.540226 6.331024 4.957274 4.297940 0.000000 41 H 4.123417 4.781240 4.293426 4.957439 2.486199 42 H 2.492687 7.489866 8.827325 10.679792 8.921243 43 H 3.226473 6.963452 8.497786 10.548293 9.471199 41 42 43 41 H 0.000000 42 H 6.571085 0.000000 43 H 7.095878 1.782416 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): 0.3255860 0.0636694 0.0617261 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 2864.6309291940 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000089 0.000063 -0.000042 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3191. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2242 189. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3191. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1905 70. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 4 cycles NFock= 4 Conv=0.96D-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 0.000001586 -0.000000563 -0.000000100 2 9 -0.000000541 -0.000002203 0.000000445 3 9 -0.000001810 0.000001331 -0.000000166 4 8 0.000001240 0.000000597 -0.000000372 5 1 0.000001173 0.000000919 -0.000000073 6 7 -0.000000420 0.000002310 -0.000000469 7 7 0.000000528 0.000001775 -0.000000288 8 7 -0.000000190 0.000001973 -0.000000280 9 7 0.000000093 -0.000000046 0.000000220 10 7 -0.000000353 -0.000002063 0.000000455 11 6 0.000000274 0.000002218 -0.000000337 12 6 -0.000000796 0.000002550 -0.000000493 13 6 0.000000112 0.000002041 -0.000000276 14 6 0.000000183 0.000001009 -0.000000273 15 6 -0.000000448 0.000000234 0.000000173 16 6 -0.000000353 -0.000000674 0.000000075 17 6 -0.000000926 -0.000001469 0.000000214 18 6 -0.000001771 -0.000000861 0.000000286 19 6 -0.000002216 -0.000000768 0.000000282 20 6 -0.000001609 0.000000859 -0.000000171 21 6 -0.000000151 0.000000787 -0.000000215 22 6 0.000000550 -0.000000129 0.000000047 23 6 0.000001833 -0.000000850 0.000000123 24 6 0.000000831 -0.000000695 0.000000055 25 6 0.000000662 -0.000000980 0.000000042 26 6 0.000001349 -0.000001492 0.000000125 27 6 0.000001043 -0.000001686 0.000000274 28 6 0.000000128 -0.000001547 0.000000311 29 6 -0.000000526 -0.000001128 0.000000320 30 6 -0.000000283 -0.000000894 0.000000159 31 6 0.000000088 -0.000001946 0.000000087 32 1 0.000000651 0.000001790 -0.000000267 33 1 -0.000001389 0.000002893 -0.000000368 34 1 0.000000522 -0.000000945 0.000000124 35 1 -0.000002304 -0.000001823 0.000000450 36 1 -0.000000562 0.000001091 -0.000000094 37 1 0.000002299 -0.000001336 0.000000052 38 1 0.000002004 -0.000001577 0.000000142 39 1 0.000001606 -0.000002099 0.000000235 40 1 -0.000001230 -0.000000994 0.000000217 41 1 -0.000000789 -0.000000466 0.000000123 42 1 -0.000000685 0.000002350 -0.000000334 43 1 0.000000598 0.000002510 -0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002893 RMS 0.000001105 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 0.000000066 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= 4.64D-11 DEPred=-4.36D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52126 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-7.35090893D-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: 0.53416 0.46584 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 0.00000 -0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 -0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 -0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 -0.00000 0.00000 -0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 -0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 -0.00000 0.00000 2.49668 R11 2.53699 0.00000 -0.00000 0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 0.00000 -0.00000 0.00000 -0.00000 2.45647 R14 2.60287 -0.00000 0.00000 -0.00000 -0.00000 2.60287 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 -0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 -0.00000 -0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 0.00000 -0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 -0.00000 0.00000 -0.00000 2.97477 R26 2.54359 -0.00000 -0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 -0.00000 -0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 -0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 -0.00000 -0.00000 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0.00749 0.00000 -0.00000 -0.00000 -0.00000 0.00748 D92 -3.12391 -0.00000 -0.00000 -0.00000 -0.00000 -3.12392 D93 3.13491 -0.00000 0.00000 -0.00000 0.00000 3.13491 D94 -0.00544 -0.00000 0.00000 0.00000 0.00000 -0.00544 D95 -0.00599 0.00000 0.00000 0.00000 0.00000 -0.00599 D96 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D97 -0.00384 -0.00000 0.00000 -0.00000 0.00000 -0.00384 D98 -3.14050 -0.00000 -0.00000 0.00000 -0.00000 -3.14051 D99 3.12769 0.00000 0.00000 -0.00000 0.00000 3.12769 D100 -0.00898 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14006 -0.00000 -0.00000 0.00000 -0.00000 -3.14006 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00337 -0.00000 0.00000 -0.00000 0.00000 -0.00336 D105 0.00283 0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.14002 -0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 D108 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 -0.00000 0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 -0.00000 0.00000 -0.00000 0.00091 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 0.000022 0.000004 NO Predicted change in Energy=-2.666991D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582858 5.331215 7.264134 2 9 0 -1.125990 7.964971 3.820201 3 9 0 3.877124 9.621366 3.832073 4 8 0 3.100040 5.639934 4.899418 5 1 0 3.275060 5.388969 3.970578 6 7 0 5.296559 7.400541 0.961299 7 7 0 4.416021 5.999725 2.488760 8 7 0 4.967717 7.072038 3.097037 9 7 0 2.037242 7.549117 8.475043 10 7 0 -0.334683 9.377297 15.478930 11 6 0 4.635391 6.244779 1.209164 12 6 0 5.483608 7.895693 2.170864 13 6 0 4.926128 7.189496 4.545755 14 6 0 3.519074 6.945281 5.055738 15 6 0 2.407032 8.020753 4.910692 16 6 0 1.047494 7.532813 4.565262 17 6 0 0.103326 8.392348 4.139245 18 6 0 0.339783 9.824220 4.264387 19 6 0 1.628893 10.191364 4.201983 20 6 0 2.656147 9.361254 4.347051 21 6 0 3.043495 7.598256 6.287085 22 6 0 2.260636 6.935973 7.350807 23 6 0 0.956765 5.544719 8.846184 24 6 0 1.298763 6.773335 9.341063 25 6 0 0.947361 7.316159 10.666790 26 6 0 0.338690 6.517181 11.643192 27 6 0 0.005256 7.042959 12.881119 28 6 0 0.283824 8.385909 13.160692 29 6 0 0.896926 9.192542 12.196434 30 6 0 1.224981 8.656948 10.959964 31 6 0 -0.058790 8.935556 14.445039 32 1 0 4.306293 5.565832 0.436143 33 1 0 5.967373 8.828039 2.423270 34 1 0 0.817127 6.480105 4.671905 35 1 0 -0.478061 10.459509 4.598583 36 1 0 3.666283 8.391684 6.688362 37 1 0 0.375576 4.764130 9.314515 38 1 0 0.129947 5.471831 11.442351 39 1 0 -0.464839 6.421795 13.635127 40 1 0 1.110958 10.231560 12.420695 41 1 0 1.699888 9.271317 10.204329 42 1 0 5.297159 8.175372 4.815679 43 1 0 5.570562 6.422116 4.984056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112261 0.000000 3 F 5.953831 5.270193 0.000000 4 O 2.826488 4.942655 4.194626 0.000000 5 H 3.703295 5.101729 4.277248 0.977936 0.000000 6 N 7.602593 7.052733 3.897205 4.840787 4.145919 7 N 5.592667 6.028998 3.900152 2.769933 1.967384 8 N 5.643796 6.201093 2.868579 2.964408 2.541827 9 N 2.567461 5.643273 5.407083 4.190420 5.146711 10 N 9.355780 11.770591 12.387420 11.734193 12.703510 11 C 6.842165 6.555157 4.342345 4.042414 3.195046 12 C 6.908965 6.812627 2.884155 4.267886 3.794775 13 C 4.692574 6.144585 2.742944 2.420913 2.509732 14 C 3.351292 4.913547 2.964286 1.379839 1.912909 15 C 3.667638 3.697909 2.426222 2.479655 2.926358 16 C 3.523856 2.337929 3.592551 2.812045 3.148295 17 C 4.617844 1.340022 3.980752 4.139317 4.371341 18 C 5.543538 2.408858 3.569429 5.052775 5.326689 19 C 5.744557 3.562578 2.348675 4.833860 5.081969 20 C 5.089454 4.065923 1.350425 3.788189 4.037800 21 C 2.868373 4.858457 3.288617 2.400801 3.209483 22 C 1.744174 4.999325 4.712309 2.897176 3.853339 23 C 1.714776 5.954494 7.091464 4.492177 5.400952 24 C 2.544417 6.146491 6.716264 4.925182 5.887642 25 C 3.990229 7.183003 7.785297 6.380152 7.346530 26 C 4.704319 8.089535 9.119763 7.339831 8.292415 27 C 6.080248 9.177694 10.174713 8.674891 9.634575 28 C 6.766686 9.455662 10.072800 9.149869 10.118663 29 C 6.301423 8.704045 8.889770 8.409589 9.369493 30 C 4.984750 7.548650 7.666211 7.024845 7.983359 31 C 8.200713 10.722320 11.340054 10.581032 11.550203 32 H 7.354835 6.835014 5.306966 4.623998 3.686048 33 H 7.408490 7.280941 2.642581 4.951456 4.633564 34 H 2.936996 2.589581 4.465022 2.443224 2.779185 35 H 6.136118 2.692287 4.500850 6.010126 6.339611 36 H 3.746818 5.601278 3.116883 3.330628 4.068869 37 H 2.446053 6.533573 8.118544 5.261447 6.111882 38 H 4.425858 8.117284 9.443321 7.187468 8.107157 39 H 6.780264 9.957474 11.188823 9.467433 10.414273 40 H 7.129249 9.171143 9.043696 9.033775 9.976898 41 H 4.917606 7.102761 6.743036 6.579472 7.510888 42 H 5.280170 6.503236 2.252749 3.356008 3.545013 43 H 4.721292 6.969847 3.798684 2.592769 2.713643 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191555 6.625314 6.143145 0.000000 10 N 15.696499 14.238038 13.665319 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825897 15.431802 12 C 1.320307 2.198976 1.342515 7.193068 14.599736 13 C 3.609721 2.430431 1.454067 4.890224 12.328703 14 C 4.486775 2.878883 2.439497 3.775194 11.375811 15 C 4.932722 3.739833 3.278187 3.614385 11.002039 16 C 5.573204 4.243724 4.211430 4.033144 11.154402 17 C 6.168687 5.200778 5.147010 4.821847 11.390805 18 C 6.430726 5.864753 5.509535 5.078098 11.243693 19 C 5.634049 5.317241 4.700941 5.040561 11.475534 20 C 4.720116 4.224959 3.485169 4.550516 11.526667 21 C 5.786138 4.343548 3.762439 2.408758 9.953245 22 C 7.089321 5.400162 5.043943 1.299907 8.874803 23 C 9.189630 7.251919 7.174477 2.307117 7.768515 24 C 9.305709 7.567684 7.248332 1.377382 6.864559 25 C 10.635751 8.980244 8.574615 2.458834 5.389677 26 C 11.809473 10.034741 9.735118 3.739939 4.831830 27 C 13.046374 11.337739 10.970649 4.878388 3.509033 28 C 13.225871 11.690127 11.177758 5.072475 2.596080 29 C 12.198210 10.808194 10.191512 4.224917 3.510808 30 C 10.868745 9.434239 8.851307 2.839347 4.834512 31 C 14.589288 13.099453 12.550524 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585215 16.197264 33 H 2.150605 3.226506 2.129980 7.328405 14.507510 34 H 5.889068 4.236618 4.478615 4.134650 11.247764 35 H 7.478861 6.949321 6.586812 5.461141 10.934976 36 H 6.036507 4.890831 4.041387 2.560454 9.708412 37 H 10.047038 8.027629 8.066674 3.349926 7.732127 38 H 11.843406 9.940619 9.777983 4.093631 5.635824 39 H 13.956274 12.175485 11.873787 5.844462 3.485906 40 H 12.524044 11.290492 10.572973 4.860213 3.488903 41 H 10.093040 8.809693 8.125831 2.463780 5.654391 42 H 3.931489 3.305207 2.068721 4.940667 12.118878 43 H 4.149093 2.781705 2.084866 5.093277 12.399491 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066079 3.617344 1.516418 0.000000 15 C 4.671293 4.121604 2.677688 1.553807 0.000000 16 C 5.078920 5.054100 3.893847 2.587367 1.485177 17 C 5.808359 5.750532 4.987136 3.821165 2.457697 18 C 6.371737 5.878859 5.296744 4.361470 2.818461 19 C 5.794094 4.924873 4.472264 3.852108 2.412327 20 C 4.845220 3.857226 3.147830 2.661542 1.475362 21 C 5.491021 4.794361 2.596849 1.472674 1.574181 22 C 6.620950 6.175793 3.877814 2.617459 2.674385 23 C 8.505671 8.401147 6.079048 4.784817 4.870535 24 C 8.805694 8.377612 6.027101 4.829426 4.734184 25 C 10.207649 9.648531 7.301623 6.183458 5.979946 26 C 11.287373 10.867174 8.477630 7.327528 7.201758 27 C 12.582121 12.060226 9.680638 8.578639 8.381665 28 C 12.898046 12.167760 9.858982 8.844915 8.526655 29 C 11.974370 11.100970 8.875785 7.931922 7.532300 30 C 10.607900 9.796106 7.549436 6.561444 6.196424 31 C 14.299091 13.507586 11.220248 10.243109 9.890446 32 H 1.080202 3.134259 4.461994 4.885003 5.445679 33 H 3.149835 1.080281 2.876448 4.058181 4.417580 34 H 5.159951 5.480433 4.171696 2.768436 2.226750 35 H 7.443084 6.928814 6.316726 5.341898 3.790607 36 H 5.964057 4.894534 2.761019 2.186140 2.209844 37 H 9.275509 9.323649 7.023603 5.725048 5.841751 38 H 11.207791 10.977125 8.574192 7.378757 7.371885 39 H 13.433102 12.999451 10.595686 9.473727 9.323093 40 H 12.410256 11.385753 9.264143 8.416724 7.935213 41 H 9.934289 8.985846 6.838279 5.935307 5.485121 42 H 4.143919 2.666089 1.087416 2.175393 2.895819 43 H 3.893045 3.176955 1.093744 2.118358 3.545271 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456650 0.000000 19 C 2.745522 2.359608 1.341824 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636849 3.726713 4.044289 3.615654 2.649893 22 C 3.096318 4.133901 4.643020 4.572938 3.880846 23 C 4.720915 5.567102 6.299814 6.603913 6.139709 24 C 4.842336 5.577561 6.000015 6.180781 5.786188 25 C 6.106194 6.669289 6.902919 7.108095 6.858678 26 C 7.185472 7.738273 8.085992 8.398562 8.166580 27 C 8.395218 8.845950 9.060651 9.374223 9.232119 28 C 8.671354 9.023255 9.011998 9.237280 9.179296 29 C 7.811028 8.135626 7.976641 8.089788 8.045877 30 C 6.495182 6.917393 6.853966 6.941749 6.802566 31 C 10.039997 10.321374 10.227134 10.456841 10.465251 32 H 5.615907 6.274320 6.965811 6.538010 5.694156 33 H 5.520050 6.125475 6.004320 4.883123 3.866455 34 H 1.082884 2.109482 3.402504 3.827955 3.433445 35 H 3.300602 2.195940 1.088186 2.160659 3.330568 36 H 3.478975 4.380943 4.358144 3.684004 2.728036 37 H 5.538274 6.326255 7.149097 7.560665 7.142146 38 H 7.237672 7.865462 8.397053 8.771759 8.476590 39 H 9.261963 9.714817 10.001734 10.371960 10.229825 40 H 8.306328 8.542858 8.202804 8.235113 8.266121 41 H 5.936925 6.332996 6.118700 6.072864 5.935505 42 H 4.305257 5.242188 5.253398 4.230487 2.932724 43 H 4.676235 5.872494 6.281185 5.509594 4.187855 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096931 4.721635 3.025055 2.507419 1.400788 27 C 7.281520 5.973486 4.408038 3.778604 2.421870 28 C 7.448667 6.305939 5.209625 4.268496 2.793599 29 C 6.486132 5.516513 4.953219 3.763931 2.421398 30 C 5.124804 4.130418 3.771734 2.484810 1.400264 31 C 8.829765 7.726979 6.623920 5.706901 4.232016 32 H 6.321308 7.339930 9.052544 9.476334 10.909271 33 H 4.999050 6.449840 8.782949 8.594975 9.769438 34 H 2.969139 3.077020 4.280076 4.703084 6.054304 35 H 4.841400 5.243138 6.652518 6.263872 6.981089 36 H 1.085548 2.129266 4.483625 3.906537 4.937326 37 H 4.931064 3.482313 1.080016 2.211308 2.944220 38 H 6.291837 4.839864 2.725624 2.734128 2.161297 39 H 8.227161 6.869154 5.071903 4.655411 3.406643 40 H 6.949111 6.155194 5.896387 4.634514 3.406246 41 H 4.466453 3.729726 4.035384 2.673208 2.145417 42 H 2.752653 4.145293 6.481074 6.199353 7.341287 43 H 3.076891 4.101361 6.080540 6.111884 7.380160 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926646 13.249839 13.639913 12.770327 11.392993 33 H 11.046679 12.169633 12.156909 11.016217 9.767021 34 H 6.987784 8.268442 8.716422 7.998889 6.666684 35 H 8.113911 8.972559 8.842511 7.824521 6.827646 36 H 6.255956 7.319318 7.302885 6.216879 4.927160 37 H 2.915010 4.248631 5.283822 5.309246 4.310803 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874003 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083499 42 H 8.599474 9.712771 9.737407 8.652874 7.386933 43 H 8.469097 9.680995 9.932948 9.029758 7.719457 31 32 33 34 35 31 C 0.000000 32 H 15.055171 0.000000 33 H 13.448017 4.165316 0.000000 34 H 10.114872 5.563439 6.090500 0.000000 35 H 9.972508 8.010245 6.995520 4.185516 0.000000 36 H 8.621950 6.890957 4.865843 3.979689 5.081207 37 H 6.626594 9.742625 9.760779 4.969242 7.443524 38 H 4.587935 11.772311 11.255377 6.879519 8.490216 39 H 2.672046 14.060922 13.147969 9.054622 9.897597 40 H 2.673183 13.251742 11.202818 8.614145 7.985134 41 H 4.603185 10.767609 8.885539 6.259221 6.130224 42 H 11.044848 5.193442 2.568809 4.792211 6.214303 43 H 11.292351 4.797407 3.536036 4.764026 7.282511 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605424 2.255850 0.000000 39 H 8.318905 4.703386 2.462614 0.000000 40 H 6.540220 6.331029 4.957273 4.297940 0.000000 41 H 4.123407 4.781245 4.293426 4.957438 2.486199 42 H 2.492687 7.489865 8.827344 10.679809 8.921236 43 H 3.226473 6.963452 8.497817 10.548321 9.471194 41 42 43 41 H 0.000000 42 H 6.571073 0.000000 43 H 7.095865 1.782416 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): 0.3255868 0.0636694 0.0617262 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 2864.6315541544 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000041 -0.000029 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1738. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2509 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1738. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2418 1995. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001689 -0.000000360 -0.000000037 2 9 -0.000000778 -0.000002233 0.000000352 3 9 -0.000002015 0.000001320 -0.000000043 4 8 0.000001191 0.000000738 -0.000000234 5 1 0.000001200 0.000000898 -0.000000176 6 7 -0.000000632 0.000002451 -0.000000414 7 7 0.000000730 0.000001839 -0.000000313 8 7 -0.000000115 0.000002140 -0.000000364 9 7 0.000000256 -0.000000176 -0.000000023 10 7 -0.000000262 -0.000002084 0.000000444 11 6 0.000000293 0.000001947 -0.000000416 12 6 -0.000000772 0.000002517 -0.000000279 13 6 0.000000039 0.000002079 -0.000000339 14 6 0.000000175 0.000001051 -0.000000177 15 6 -0.000000742 0.000000403 -0.000000079 16 6 -0.000000077 -0.000000684 0.000000206 17 6 -0.000000685 -0.000001613 0.000000361 18 6 -0.000002138 -0.000001137 0.000000225 19 6 -0.000001859 -0.000000213 0.000000168 20 6 -0.000001348 0.000000256 -0.000000007 21 6 -0.000000101 0.000000672 -0.000000098 22 6 0.000000497 0.000000021 -0.000000080 23 6 0.000001639 -0.000000942 0.000000066 24 6 0.000000875 -0.000000673 0.000000133 25 6 0.000000642 -0.000000996 0.000000114 26 6 0.000001312 -0.000001484 0.000000248 27 6 0.000001146 -0.000001628 0.000000292 28 6 0.000000140 -0.000001504 0.000000385 29 6 -0.000000613 -0.000001189 0.000000296 30 6 -0.000000319 -0.000000761 0.000000203 31 6 0.000000013 -0.000002019 -0.000000067 32 1 0.000000692 0.000001759 -0.000000314 33 1 -0.000001428 0.000002863 -0.000000405 34 1 0.000000522 -0.000000744 0.000000107 35 1 -0.000002373 -0.000001735 0.000000425 36 1 -0.000000610 0.000001026 -0.000000144 37 1 0.000002268 -0.000001382 0.000000110 38 1 0.000002071 -0.000001636 0.000000158 39 1 0.000001681 -0.000002127 0.000000239 40 1 -0.000001264 -0.000000992 0.000000182 41 1 -0.000000848 -0.000000452 0.000000101 42 1 -0.000000692 0.000002266 -0.000000358 43 1 0.000000599 0.000002519 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002863 RMS 0.000001107 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 0.000000068 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= -2.77D-11 DEPred=-2.67D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 8.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-7.65915291D-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: 0.50458 0.49542 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 -0.00000 0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60752 0.00000 -0.00000 0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 -0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 0.00000 2.55234 R10 2.49668 0.00000 -0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 -0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60287 0.00000 0.00000 -0.00000 -0.00000 2.60287 R15 2.18766 0.00000 -0.00000 0.00000 0.00000 2.18766 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R18 2.86562 0.00000 0.00000 -0.00000 0.00000 2.86562 R19 2.05492 -0.00000 -0.00000 0.00000 -0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 -0.00000 0.00000 -0.00000 0.00000 2.93627 R22 2.78295 0.00000 -0.00000 0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 -0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 -0.00000 0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 -0.00000 0.00000 -0.00000 0.00000 2.54359 R27 2.04635 -0.00000 -0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 0.00000 -0.00000 0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 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-0.00133 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.644346D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582847 5.331219 7.264131 2 9 0 -1.125987 7.964980 3.820188 3 9 0 3.877131 9.621366 3.832079 4 8 0 3.100034 5.639935 4.899418 5 1 0 3.275057 5.388969 3.970579 6 7 0 5.296560 7.400537 0.961302 7 7 0 4.416024 5.999720 2.488763 8 7 0 4.967717 7.072035 3.097040 9 7 0 2.037239 7.549118 8.475043 10 7 0 -0.334673 9.377290 15.478937 11 6 0 4.635394 6.244774 1.209168 12 6 0 5.483607 7.895691 2.170867 13 6 0 4.926127 7.189493 4.545758 14 6 0 3.519071 6.945281 5.055739 15 6 0 2.407031 8.020755 4.910691 16 6 0 1.047494 7.532819 4.565258 17 6 0 0.103329 8.392355 4.139236 18 6 0 0.339789 9.824226 4.264376 19 6 0 1.628900 10.191368 4.201977 20 6 0 2.656151 9.361256 4.347050 21 6 0 3.043491 7.598257 6.287085 22 6 0 2.260630 6.935975 7.350806 23 6 0 0.956756 5.544723 8.846181 24 6 0 1.298758 6.773337 9.341063 25 6 0 0.947359 7.316159 10.666791 26 6 0 0.338708 6.517174 11.643200 27 6 0 0.005277 7.042951 12.881128 28 6 0 0.283828 8.385906 13.160696 29 6 0 0.896910 9.192545 12.196431 30 6 0 1.224963 8.656953 10.959960 31 6 0 -0.058784 8.935551 14.445044 32 1 0 4.306298 5.565826 0.436146 33 1 0 5.967371 8.828037 2.423273 34 1 0 0.817124 6.480111 4.671901 35 1 0 -0.478055 10.459517 4.598568 36 1 0 3.666281 8.391683 6.688362 37 1 0 0.375563 4.764136 9.314512 38 1 0 0.129980 5.471821 11.442364 39 1 0 -0.464802 6.421782 13.635142 40 1 0 1.110929 10.231566 12.420687 41 1 0 1.699855 9.271327 10.204319 42 1 0 5.297160 8.175367 4.815683 43 1 0 5.570557 6.422110 4.984060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112262 0.000000 3 F 5.953829 5.270194 0.000000 4 O 2.826488 4.942654 4.194626 0.000000 5 H 3.703295 5.101728 4.277249 0.977936 0.000000 6 N 7.602592 7.052725 3.897207 4.840785 4.145917 7 N 5.592667 6.028998 3.900157 2.769933 1.967385 8 N 5.643796 6.201090 2.868580 2.964408 2.541826 9 N 2.567461 5.643280 5.407081 4.190419 5.146711 10 N 9.355779 11.770609 12.387420 11.734192 12.703510 11 C 6.842164 6.555154 4.342350 4.042413 3.195045 12 C 6.908964 6.812620 2.884154 4.267885 3.794774 13 C 4.692574 6.144584 2.742943 2.420913 2.509731 14 C 3.351292 4.913547 2.964285 1.379839 1.912910 15 C 3.667637 3.697908 2.426222 2.479655 2.926359 16 C 3.523856 2.337929 3.592552 2.812044 3.148296 17 C 4.617845 1.340022 3.980753 4.139316 4.371341 18 C 5.543540 2.408858 3.569429 5.052774 5.326689 19 C 5.744559 3.562579 2.348674 4.833860 5.081970 20 C 5.089453 4.065924 1.350425 3.788189 4.037801 21 C 2.868373 4.858458 3.288614 2.400801 3.209483 22 C 1.744174 4.999329 4.712307 2.897175 3.853339 23 C 1.714776 5.954500 7.091462 4.492177 5.400951 24 C 2.544416 6.146500 6.716262 4.925181 5.887642 25 C 3.990228 7.183015 7.785296 6.380151 7.346529 26 C 4.704319 8.089561 9.119762 7.339828 8.292413 27 C 6.080248 9.177720 10.174712 8.674888 9.634574 28 C 6.766686 9.455678 10.072799 9.149868 10.118662 29 C 6.301423 8.704049 8.889769 8.409590 9.369494 30 C 4.984750 7.548651 7.666210 7.024846 7.983360 31 C 8.200712 10.722337 11.340053 10.581031 11.550202 32 H 7.354835 6.835012 5.306972 4.623998 3.686048 33 H 7.408487 7.280931 2.642576 4.951455 4.633562 34 H 2.936995 2.589581 4.465023 2.443223 2.779186 35 H 6.136122 2.692287 4.500850 6.010126 6.339612 36 H 3.746818 5.601279 3.116879 3.330627 4.068869 37 H 2.446054 6.533579 8.118542 5.261447 6.111882 38 H 4.425858 8.117319 9.443320 7.187463 8.107154 39 H 6.780263 9.957507 11.188823 9.467430 10.414270 40 H 7.129248 9.171139 9.043694 9.033776 9.976900 41 H 4.917605 7.102750 6.743033 6.579475 7.510890 42 H 5.280170 6.503237 2.252748 3.356008 3.545013 43 H 4.721292 6.969846 3.798683 2.592768 2.713641 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191554 6.625315 6.143145 0.000000 10 N 15.696499 14.238038 13.665318 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825897 15.431803 12 C 1.320307 2.198976 1.342515 7.193066 14.599734 13 C 3.609721 2.430431 1.454067 4.890223 12.328701 14 C 4.486774 2.878885 2.439497 3.775193 11.375810 15 C 4.932720 3.739836 3.278188 3.614386 11.002043 16 C 5.573200 4.243727 4.211429 4.033147 11.154409 17 C 6.168680 5.200779 5.147008 4.821854 11.390819 18 C 6.430719 5.864754 5.509533 5.078106 11.243710 19 C 5.634044 5.317244 4.700939 5.040567 11.475546 20 C 4.720114 4.224963 3.485169 4.550518 11.526672 21 C 5.786137 4.343550 3.762439 2.408758 9.953245 22 C 7.089319 5.400163 5.043943 1.299907 8.874803 23 C 9.189628 7.251919 7.174477 2.307117 7.768514 24 C 9.305708 7.567684 7.248331 1.377382 6.864559 25 C 10.635750 8.980244 8.574614 2.458834 5.389677 26 C 11.809470 10.034739 9.735114 3.739938 4.831830 27 C 13.046372 11.337737 10.970645 4.878388 3.509033 28 C 13.225870 11.690128 11.177757 5.072475 2.596079 29 C 12.198211 10.808197 10.191514 4.224918 3.510808 30 C 10.868746 9.434242 8.851309 2.839348 4.834512 31 C 14.589287 13.099453 12.550522 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585216 16.197266 33 H 2.150605 3.226506 2.129980 7.328402 14.507508 34 H 5.889065 4.236620 4.478614 4.134652 11.247769 35 H 7.478853 6.949322 6.586810 5.461152 10.934999 36 H 6.036506 4.890832 4.041387 2.560453 9.708411 37 H 10.047036 8.027630 8.066674 3.349926 7.732125 38 H 11.843401 9.940615 9.777976 4.093628 5.635824 39 H 13.956270 12.175482 11.873782 5.844461 3.485906 40 H 12.524047 11.290496 10.572978 4.860215 3.488903 41 H 10.093042 8.809699 8.125837 2.463783 5.654390 42 H 3.931490 3.305207 2.068721 4.940667 12.118876 43 H 4.149094 2.781703 2.084865 5.093275 12.399487 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539608 0.000000 14 C 4.066079 3.617342 1.516418 0.000000 15 C 4.671294 4.121601 2.677688 1.553807 0.000000 16 C 5.078920 5.054095 3.893847 2.587367 1.485176 17 C 5.808357 5.750525 4.987135 3.821164 2.457697 18 C 6.371734 5.878851 5.296743 4.361470 2.818461 19 C 5.794094 4.924867 4.472264 3.852109 2.412328 20 C 4.845222 3.857222 3.147830 2.661542 1.475362 21 C 5.491022 4.794360 2.596849 1.472674 1.574181 22 C 6.620950 6.175791 3.877813 2.617459 2.674386 23 C 8.505670 8.401146 6.079047 4.784817 4.870536 24 C 8.805694 8.377610 6.027100 4.829426 4.734186 25 C 10.207649 9.648529 7.301621 6.183458 5.979948 26 C 11.287371 10.867170 8.477624 7.327525 7.201763 27 C 12.582120 12.060222 9.680632 8.578637 8.381670 28 C 12.898046 12.167758 9.858980 8.844915 8.526658 29 C 11.974372 11.100971 8.875787 7.931923 7.532301 30 C 10.607902 9.796107 7.549439 6.561446 6.196425 31 C 14.299092 13.507584 11.220246 10.243109 9.890449 32 H 1.080202 3.134259 4.461994 4.885004 5.445681 33 H 3.149835 1.080281 2.876449 4.058179 4.417575 34 H 5.159951 5.480429 4.171695 2.768436 2.226750 35 H 7.443081 6.928806 6.316727 5.341899 3.790608 36 H 5.964057 4.894532 2.761019 2.186140 2.209844 37 H 9.275508 9.323647 7.023603 5.725048 5.841752 38 H 11.207788 10.977117 8.574181 7.378753 7.371891 39 H 13.433100 12.999445 10.595678 9.473724 9.323099 40 H 12.410259 11.385756 9.264149 8.416726 7.935213 41 H 9.934292 8.985850 6.838287 5.935310 5.485118 42 H 4.143920 2.666089 1.087416 2.175394 2.895820 43 H 3.893044 3.176957 1.093744 2.118358 3.545271 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456650 0.000000 19 C 2.745522 2.359608 1.341825 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636850 3.726714 4.044292 3.615656 2.649893 22 C 3.096320 4.133905 4.643024 4.572941 3.880846 23 C 4.720918 5.567107 6.299820 6.603917 6.139710 24 C 4.842340 5.577568 6.000024 6.180787 5.786190 25 C 6.106199 6.669300 6.902931 7.108104 6.858681 26 C 7.185483 7.738293 8.086015 8.398577 8.166587 27 C 8.395230 8.845970 9.060674 9.374238 9.232126 28 C 8.671361 9.023268 9.012014 9.237291 9.179301 29 C 7.811029 8.135629 7.976647 8.089793 8.045879 30 C 6.495181 6.917394 6.853969 6.941752 6.802566 31 C 10.040004 10.321387 10.227151 10.456853 10.465256 32 H 5.615908 6.274319 6.965810 6.538011 5.694159 33 H 5.520043 6.125465 6.004309 4.883113 3.866448 34 H 1.082884 2.109482 3.402504 3.827955 3.433445 35 H 3.300602 2.195940 1.088186 2.160659 3.330568 36 H 3.478975 4.380944 4.358146 3.684006 2.728035 37 H 5.538276 6.326260 7.149102 7.560669 7.142147 38 H 7.237688 7.865488 8.397080 8.771778 8.476598 39 H 9.261978 9.714842 10.001762 10.371980 10.229834 40 H 8.306325 8.542856 8.202804 8.235114 8.266121 41 H 5.936918 6.332986 6.118692 6.072859 5.935502 42 H 4.305257 5.242188 5.253399 4.230488 2.932726 43 H 4.676235 5.872493 6.281184 5.509594 4.187855 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540215 1.475023 0.000000 26 C 6.096930 4.721634 3.025055 2.507419 1.400788 27 C 7.281519 5.973486 4.408038 3.778604 2.421870 28 C 7.448668 6.305939 5.209625 4.268496 2.793599 29 C 6.486134 5.516514 4.953217 3.763931 2.421398 30 C 5.124806 4.130419 3.771733 2.484810 1.400264 31 C 8.829765 7.726979 6.623919 5.706901 4.232015 32 H 6.321309 7.339930 9.052544 9.476334 10.909272 33 H 4.999047 6.449837 8.782947 8.594972 9.769435 34 H 2.969139 3.077020 4.280077 4.703086 6.054308 35 H 4.841404 5.243144 6.652527 6.263885 6.981106 36 H 1.085548 2.129266 4.483625 3.906537 4.937325 37 H 4.931064 3.482313 1.080016 2.211308 2.944220 38 H 6.291834 4.839862 2.725626 2.734127 2.161297 39 H 8.227159 6.869152 5.071903 4.655411 3.406643 40 H 6.949114 6.155196 5.896386 4.634514 3.406246 41 H 4.466457 3.729728 4.035383 2.673208 2.145417 42 H 2.752654 4.145293 6.481073 6.199353 7.341285 43 H 3.076892 4.101361 6.080539 6.111882 7.380157 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926646 13.249840 13.639915 12.770329 11.392995 33 H 11.046673 12.169627 12.156907 11.016218 9.767022 34 H 6.987794 8.268452 8.716427 7.998888 6.666682 35 H 8.113940 8.972589 8.842532 7.824530 6.827651 36 H 6.255952 7.319315 7.302884 6.216881 4.927164 37 H 2.915011 4.248631 5.283821 5.309244 4.310800 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083499 42 H 8.599468 9.712765 9.737406 8.652878 7.386938 43 H 8.469087 9.680986 9.932944 9.029761 7.719462 31 32 33 34 35 31 C 0.000000 32 H 15.055172 0.000000 33 H 13.448014 4.165316 0.000000 34 H 10.114877 5.563441 6.090495 0.000000 35 H 9.972531 8.010244 6.995509 4.185516 0.000000 36 H 8.621950 6.890958 4.865841 3.979689 5.081211 37 H 6.626592 9.742626 9.760777 4.969243 7.443531 38 H 4.587935 11.772310 11.255368 6.879533 8.490251 39 H 2.672045 14.060922 13.147962 9.054635 9.897634 40 H 2.673183 13.251745 11.202821 8.614141 7.985135 41 H 4.603185 10.767612 8.885542 6.259213 6.130215 42 H 11.044846 5.193443 2.568810 4.792212 6.214306 43 H 11.292347 4.797405 3.536039 4.764026 7.282512 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605418 2.255855 0.000000 39 H 8.318900 4.703387 2.462614 0.000000 40 H 6.540225 6.331026 4.957273 4.297940 0.000000 41 H 4.123415 4.781242 4.293426 4.957438 2.486199 42 H 2.492687 7.489865 8.827333 10.679800 8.921243 43 H 3.226474 6.963451 8.497800 10.548307 9.471202 41 42 43 41 H 0.000000 42 H 6.571083 0.000000 43 H 7.095877 1.782416 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): 0.3255866 0.0636694 0.0617262 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 2864.6313964897 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000020 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1747. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2622 644. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1747. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2595 587. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001640 -0.000000479 0.000000024 2 9 -0.000000510 -0.000002185 0.000000455 3 9 -0.000001698 0.000001337 -0.000000198 4 8 0.000001169 0.000000707 -0.000000196 5 1 0.000001192 0.000000929 -0.000000212 6 7 -0.000000601 0.000002424 -0.000000357 7 7 0.000000603 0.000001789 -0.000000326 8 7 -0.000000112 0.000002124 -0.000000336 9 7 0.000000205 -0.000000064 0.000000083 10 7 -0.000000281 -0.000002094 0.000000370 11 6 0.000000305 0.000002044 -0.000000423 12 6 -0.000000704 0.000002511 -0.000000434 13 6 0.000000021 0.000002050 -0.000000326 14 6 0.000000235 0.000000901 -0.000000187 15 6 -0.000000454 0.000000240 0.000000182 16 6 -0.000000287 -0.000000738 0.000000078 17 6 -0.000001017 -0.000001284 0.000000170 18 6 -0.000001816 -0.000001021 0.000000344 19 6 -0.000002378 -0.000000537 0.000000230 20 6 -0.000001615 0.000000659 -0.000000049 21 6 -0.000000065 0.000000704 -0.000000194 22 6 0.000000460 0.000000001 -0.000000047 23 6 0.000001669 -0.000000955 0.000000071 24 6 0.000000876 -0.000000737 0.000000016 25 6 0.000000648 -0.000001019 0.000000100 26 6 0.000001276 -0.000001521 0.000000213 27 6 0.000001061 -0.000001794 0.000000217 28 6 0.000000147 -0.000001533 0.000000312 29 6 -0.000000499 -0.000001096 0.000000212 30 6 -0.000000245 -0.000000772 0.000000159 31 6 -0.000000046 -0.000001887 0.000000279 32 1 0.000000662 0.000001759 -0.000000306 33 1 -0.000001390 0.000002864 -0.000000382 34 1 0.000000520 -0.000000930 0.000000123 35 1 -0.000002257 -0.000001855 0.000000403 36 1 -0.000000580 0.000001083 -0.000000120 37 1 0.000002308 -0.000001340 0.000000079 38 1 0.000002028 -0.000001595 0.000000148 39 1 0.000001606 -0.000002117 0.000000250 40 1 -0.000001215 -0.000000964 0.000000222 41 1 -0.000000792 -0.000000466 0.000000124 42 1 -0.000000675 0.000002343 -0.000000341 43 1 0.000000605 0.000002512 -0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002864 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 0.000000183 RMS 0.000000042 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= -2.36D-11 DEPred=-1.64D-11 R= 1.44D+00 Trust test= 1.44D+00 RLast= 4.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52126 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-3.02613467D-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= 2.24700259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60287 -0.00000 0.00000 0.00000 0.00000 2.60287 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 -0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 -0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 -0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 -0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 -0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 -0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10533 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 0.000141 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.321372D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582877 5.331205 7.264141 2 9 0 -1.125994 7.964964 3.820226 3 9 0 3.877116 9.621364 3.832064 4 8 0 3.100048 5.639930 4.899416 5 1 0 3.275059 5.388970 3.970574 6 7 0 5.296560 7.400547 0.961293 7 7 0 4.416009 5.999737 2.488751 8 7 0 4.967715 7.072043 3.097030 9 7 0 2.037248 7.549114 8.475043 10 7 0 -0.334702 9.377310 15.478917 11 6 0 4.635381 6.244792 1.209156 12 6 0 5.483614 7.895695 2.170859 13 6 0 4.926130 7.189498 4.545749 14 6 0 3.519079 6.945278 5.055737 15 6 0 2.407034 8.020748 4.910696 16 6 0 1.047495 7.532807 4.565272 17 6 0 0.103323 8.392342 4.139263 18 6 0 0.339779 9.824214 4.264408 19 6 0 1.628888 10.191358 4.201996 20 6 0 2.656144 9.361250 4.347054 21 6 0 3.043502 7.598252 6.287086 22 6 0 2.260646 6.935967 7.350809 23 6 0 0.956781 5.544711 8.846189 24 6 0 1.298771 6.773331 9.341064 25 6 0 0.947363 7.316158 10.666788 26 6 0 0.338673 6.517187 11.643184 27 6 0 0.005234 7.042969 12.881108 28 6 0 0.283816 8.385916 13.160685 29 6 0 0.896936 9.192541 12.196433 30 6 0 1.224997 8.656944 10.959966 31 6 0 -0.058805 8.935566 14.445029 32 1 0 4.306275 5.565849 0.436134 33 1 0 5.967389 8.828035 2.423268 34 1 0 0.817130 6.480098 4.671913 35 1 0 -0.478063 10.459500 4.598613 36 1 0 3.666291 8.391680 6.688362 37 1 0 0.375596 4.764120 9.314522 38 1 0 0.129917 5.471841 11.442341 39 1 0 -0.464877 6.421811 13.635111 40 1 0 1.110979 10.231557 12.420696 41 1 0 1.699918 9.271308 10.204335 42 1 0 5.297159 8.175374 4.815673 43 1 0 5.570568 6.422118 4.984048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112262 0.000000 3 F 5.953835 5.270191 0.000000 4 O 2.826489 4.942658 4.194626 0.000000 5 H 3.703296 5.101727 4.277244 0.977936 0.000000 6 N 7.602599 7.052749 3.897200 4.840791 4.145924 7 N 5.592667 6.028992 3.900138 2.769932 1.967384 8 N 5.643798 6.201098 2.868574 2.964409 2.541829 9 N 2.567461 5.643257 5.407087 4.190421 5.146711 10 N 9.355780 11.770554 12.387420 11.734196 12.703511 11 C 6.842168 6.555160 4.342332 4.042416 3.195048 12 C 6.908970 6.812645 2.884158 4.267890 3.794780 13 C 4.692574 6.144587 2.742945 2.420913 2.509734 14 C 3.351292 4.913548 2.964287 1.379840 1.912909 15 C 3.667639 3.697909 2.426223 2.479655 2.926354 16 C 3.523858 2.337929 3.592550 2.812046 3.148292 17 C 4.617845 1.340022 3.980751 4.139319 4.371339 18 C 5.543538 2.408859 3.569429 5.052776 5.326687 19 C 5.744557 3.562577 2.348675 4.833860 5.081965 20 C 5.089456 4.065924 1.350424 3.788189 4.037797 21 C 2.868373 4.858455 3.288621 2.400802 3.209482 22 C 1.744174 4.999319 4.712313 2.897177 3.853339 23 C 1.714776 5.954484 7.091467 4.492179 5.400952 24 C 2.544417 6.146473 6.716267 4.925184 5.887643 25 C 3.990229 7.182979 7.785299 6.380155 7.346530 26 C 4.704319 8.089499 9.119764 7.339835 8.292418 27 C 6.080249 9.177655 10.174714 8.674895 9.634578 28 C 6.766687 9.455630 10.072801 9.149872 10.118664 29 C 6.301424 8.704024 8.889771 8.409590 9.369492 30 C 4.984751 7.548635 7.666214 7.024845 7.983358 31 C 8.200713 10.722285 11.340054 10.581034 11.550204 32 H 7.354838 6.835012 5.306950 4.623999 3.686049 33 H 7.408496 7.280967 2.642597 4.951461 4.633569 34 H 2.937000 2.589582 4.465021 2.443225 2.779181 35 H 6.136116 2.692288 4.500850 6.010126 6.339608 36 H 3.746817 5.601276 3.116891 3.330628 4.068869 37 H 2.446053 6.533564 8.118547 5.261448 6.111882 38 H 4.425859 8.117242 9.443324 7.187475 8.107163 39 H 6.780264 9.957428 11.188824 9.467438 10.414277 40 H 7.129249 9.171127 9.043697 9.033774 9.976896 41 H 4.917606 7.102758 6.743039 6.579470 7.510885 42 H 5.280169 6.503237 2.252753 3.356008 3.545015 43 H 4.721291 6.969849 3.798686 2.592769 2.713648 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191558 6.625312 6.143147 0.000000 10 N 15.696500 14.238036 13.665321 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825897 15.431801 12 C 1.320307 2.198975 1.342515 7.193072 14.599739 13 C 3.609721 2.430432 1.454067 4.890226 12.328708 14 C 4.486778 2.878880 2.439497 3.775195 11.375812 15 C 4.932727 3.739824 3.278187 3.614381 11.002031 16 C 5.573214 4.243716 4.211432 4.033136 11.154385 17 C 6.168700 5.200770 5.147013 4.821834 11.390776 18 C 6.430739 5.864745 5.509538 5.078083 11.243659 19 C 5.634057 5.317231 4.700941 5.040550 11.475509 20 C 4.720120 4.224948 3.485167 4.550513 11.526656 21 C 5.786141 4.343544 3.762439 2.408758 9.953244 22 C 7.089325 5.400160 5.043944 1.299907 8.874803 23 C 9.189635 7.251918 7.174479 2.307117 7.768515 24 C 9.305713 7.567683 7.248334 1.377382 6.864559 25 C 10.635755 8.980243 8.574617 2.458834 5.389677 26 C 11.809478 10.034744 9.735124 3.739940 4.831830 27 C 13.046379 11.337741 10.970654 4.878389 3.509033 28 C 13.225873 11.690126 11.177760 5.072475 2.596079 29 C 12.198209 10.808190 10.191510 4.224915 3.510808 30 C 10.868745 9.434235 8.851305 2.839345 4.834512 31 C 14.589289 13.099452 12.550525 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585213 16.197260 33 H 2.150605 3.226506 2.129980 7.328412 14.507516 34 H 5.889076 4.236610 4.478616 4.134644 11.247751 35 H 7.478874 6.949313 6.586814 5.461121 10.934931 36 H 6.036509 4.890828 4.041387 2.560455 9.708413 37 H 10.047043 8.027629 8.066676 3.349925 7.732129 38 H 11.843415 9.940625 9.777993 4.093633 5.635824 39 H 13.956280 12.175489 11.873795 5.844463 3.485906 40 H 12.524042 11.290485 10.572969 4.860211 3.488904 41 H 10.093038 8.809686 8.125826 2.463776 5.654391 42 H 3.931489 3.305207 2.068721 4.940669 12.118881 43 H 4.149091 2.781712 2.084866 5.093281 12.399502 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617348 1.516418 0.000000 15 C 4.671289 4.121612 2.677687 1.553806 0.000000 16 C 5.078919 5.054112 3.893848 2.587367 1.485177 17 C 5.808360 5.750548 4.987137 3.821165 2.457697 18 C 6.371736 5.878875 5.296744 4.361469 2.818461 19 C 5.794089 4.924886 4.472263 3.852107 2.412326 20 C 4.845213 3.857235 3.147829 2.661542 1.475363 21 C 5.491020 4.794366 2.596849 1.472674 1.574181 22 C 6.620951 6.175798 3.877814 2.617460 2.674384 23 C 8.505673 8.401152 6.079049 4.784818 4.870533 24 C 8.805694 8.377616 6.027104 4.829427 4.734180 25 C 10.207649 9.648536 7.301627 6.183460 5.979940 26 C 11.287375 10.867182 8.477639 7.327531 7.201751 27 C 12.582123 12.060233 9.680646 8.578642 8.381657 28 C 12.898045 12.167764 9.858987 8.844916 8.526648 29 C 11.974366 11.100971 8.875785 7.931921 7.532295 30 C 10.607897 9.796107 7.549434 6.561443 6.196420 31 C 14.299090 13.507589 11.220253 10.243110 9.890438 32 H 1.080202 3.134259 4.461995 4.885001 5.445672 33 H 3.149835 1.080281 2.876447 4.058188 4.417594 34 H 5.159950 5.480443 4.171696 2.768436 2.226750 35 H 7.443083 6.928829 6.316725 5.341897 3.790606 36 H 5.964055 4.894537 2.761019 2.186141 2.209845 37 H 9.275511 9.323654 7.023604 5.725049 5.841750 38 H 11.207797 10.977136 8.574205 7.378763 7.371877 39 H 13.433105 12.999459 10.595697 9.473731 9.323084 40 H 12.410251 11.385751 9.264140 8.416721 7.935208 41 H 9.934283 8.985844 6.838273 5.935303 5.485119 42 H 4.143919 2.666088 1.087416 2.175393 2.895817 43 H 3.893048 3.176951 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359607 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636849 3.726711 4.044286 3.615651 2.649894 22 C 3.096315 4.133896 4.643013 4.572933 3.880846 23 C 4.720911 5.567094 6.299805 6.603907 6.139709 24 C 4.842328 5.577546 5.999999 6.180770 5.786185 25 C 6.106183 6.669270 6.902896 7.108079 6.858672 26 C 7.185455 7.738244 8.085961 8.398540 8.166572 27 C 8.395200 8.845919 9.060616 9.374199 9.232109 28 C 8.671339 9.023229 9.011968 9.237259 9.179287 29 C 7.811018 8.135608 7.976619 8.089772 8.045871 30 C 6.495175 6.917380 6.853949 6.941737 6.802561 31 C 10.039982 10.321346 10.227101 10.456818 10.465240 32 H 5.615902 6.274315 6.965805 6.538001 5.694146 33 H 5.520068 6.125499 6.004345 4.883146 3.866473 34 H 1.082884 2.109482 3.402504 3.827953 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380941 4.358140 3.684002 2.728037 37 H 5.538271 6.326249 7.149089 7.560660 7.142146 38 H 7.237652 7.865429 8.397018 8.771736 8.476581 39 H 9.261942 9.714781 10.001695 10.371933 10.229814 40 H 8.306321 8.542845 8.202787 8.235100 8.266116 41 H 5.936924 6.332992 6.118694 6.072859 5.935504 42 H 4.305256 5.242188 5.253397 4.230485 2.932723 43 H 4.676236 5.872495 6.281185 5.509593 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096933 4.721636 3.025054 2.507420 1.400788 27 C 7.281521 5.973487 4.408038 3.778605 2.421870 28 C 7.448667 6.305939 5.209626 4.268497 2.793599 29 C 6.486130 5.516512 4.953220 3.763931 2.421398 30 C 5.124802 4.130417 3.771735 2.484810 1.400264 31 C 8.829765 7.726979 6.623921 5.706901 4.232016 32 H 6.321305 7.339929 9.052545 9.476333 10.909270 33 H 4.999057 6.449847 8.782956 8.594982 9.769445 34 H 2.969139 3.077018 4.280073 4.703078 6.054295 35 H 4.841395 5.243129 6.652506 6.263851 6.981060 36 H 1.085548 2.129266 4.483625 3.906538 4.937327 37 H 4.931064 3.482313 1.080016 2.211308 2.944221 38 H 6.291840 4.839866 2.725623 2.734128 2.161297 39 H 8.227163 6.869155 5.071903 4.655411 3.406643 40 H 6.949108 6.155193 5.896389 4.634514 3.406246 41 H 4.466449 3.729724 4.035385 2.673208 2.145416 42 H 2.752652 4.145293 6.481074 6.199355 7.341289 43 H 3.076891 4.101363 6.080543 6.111890 7.380167 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926647 13.249839 13.639910 12.770322 11.392988 33 H 11.046688 12.169642 12.156916 11.016220 9.767024 34 H 6.987770 8.268428 8.716411 7.998883 6.666680 35 H 8.113869 8.972513 8.842471 7.824492 6.827623 36 H 6.255960 7.319322 7.302886 6.216877 4.927158 37 H 2.915009 4.248631 5.283824 5.309249 4.310805 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599482 9.712778 9.737410 8.652873 7.386931 43 H 8.469112 9.681010 9.932957 9.029761 7.719458 31 32 33 34 35 31 C 0.000000 32 H 15.055167 0.000000 33 H 13.448022 4.165316 0.000000 34 H 10.114860 5.563435 6.090515 0.000000 35 H 9.972465 8.010240 6.995545 4.185516 0.000000 36 H 8.621951 6.890954 4.865848 3.979689 5.081201 37 H 6.626596 9.742627 9.760785 4.969240 7.443513 38 H 4.587935 11.772315 11.255390 6.879501 8.490171 39 H 2.672046 14.060923 13.147980 9.054605 9.897546 40 H 2.673183 13.251735 11.202819 8.614141 7.985111 41 H 4.603185 10.767603 8.885539 6.259222 6.130214 42 H 11.044851 5.193442 2.568808 4.792211 6.214301 43 H 11.292361 4.797411 3.536028 4.764027 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605431 2.255846 0.000000 39 H 8.318910 4.703385 2.462614 0.000000 40 H 6.540216 6.331032 4.957273 4.297940 0.000000 41 H 4.123401 4.781248 4.293426 4.957438 2.486198 42 H 2.492685 7.489865 8.827356 10.679819 8.921231 43 H 3.226473 6.963454 8.497838 10.548340 9.471192 41 42 43 41 H 0.000000 42 H 6.571065 0.000000 43 H 7.095858 1.782416 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): 0.3255873 0.0636695 0.0617262 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 2864.6319022974 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000047 -0.000034 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2640. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2852 1710. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2640. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2347 1828. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 3 cycles NFock= 3 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 0.000001730 -0.000000363 -0.000000101 2 9 -0.000000844 -0.000002246 0.000000310 3 9 -0.000002022 0.000001305 -0.000000008 4 8 0.000001118 0.000000783 -0.000000120 5 1 0.000001237 0.000000871 -0.000000256 6 7 -0.000000692 0.000002494 -0.000000355 7 7 0.000000702 0.000001796 -0.000000326 8 7 -0.000000072 0.000002180 -0.000000330 9 7 0.000000207 -0.000000293 0.000000029 10 7 -0.000000226 -0.000002100 0.000000405 11 6 0.000000343 0.000001879 -0.000000373 12 6 -0.000000779 0.000002539 -0.000000313 13 6 -0.000000005 0.000002103 -0.000000367 14 6 0.000000222 0.000001067 -0.000000172 15 6 -0.000000751 0.000000480 -0.000000175 16 6 -0.000000031 -0.000000713 0.000000253 17 6 -0.000000695 -0.000001630 0.000000433 18 6 -0.000002076 -0.000001205 0.000000173 19 6 -0.000001716 -0.000000143 0.000000145 20 6 -0.000001464 0.000000204 0.000000017 21 6 -0.000000048 0.000000612 -0.000000104 22 6 0.000000480 0.000000112 -0.000000071 23 6 0.000001589 -0.000000859 0.000000113 24 6 0.000000919 -0.000000599 0.000000139 25 6 0.000000614 -0.000001038 0.000000144 26 6 0.000001405 -0.000001411 0.000000078 27 6 0.000001120 -0.000001985 0.000000177 28 6 0.000000214 -0.000001573 0.000000188 29 6 -0.000000466 -0.000001017 -0.000000019 30 6 -0.000000352 -0.000000902 0.000000107 31 6 -0.000000181 -0.000001792 0.000000496 32 1 0.000000695 0.000001765 -0.000000330 33 1 -0.000001426 0.000002862 -0.000000414 34 1 0.000000518 -0.000000731 0.000000105 35 1 -0.000002437 -0.000001691 0.000000438 36 1 -0.000000621 0.000001023 -0.000000159 37 1 0.000002274 -0.000001391 0.000000119 38 1 0.000002088 -0.000001631 0.000000199 39 1 0.000001651 -0.000002152 0.000000340 40 1 -0.000001270 -0.000000911 0.000000245 41 1 -0.000000874 -0.000000447 0.000000146 42 1 -0.000000678 0.000002245 -0.000000359 43 1 0.000000599 0.000002500 -0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002862 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 0.000000375 RMS 0.000000093 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= 4.59D-11 DEPred=-1.32D-11 R=-3.48D+00 Trust test=-3.48D+00 RLast= 9.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.74634013D-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: 0.28715 0.71285 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 -0.00000 0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 -0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 -0.00000 0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 0.00000 2.55942 R8 2.49502 0.00000 -0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 -0.00000 -0.00000 0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60287 -0.00000 -0.00000 -0.00000 -0.00000 2.60287 R15 2.18766 0.00000 -0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R18 2.86562 -0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 -0.00000 -0.00000 0.00000 -0.00000 2.05492 R20 2.06688 -0.00000 -0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 -0.00000 0.00000 2.93627 R22 2.78295 -0.00000 -0.00000 0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 -0.00000 0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 -0.00000 0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 -0.00000 0.00000 2.97477 R26 2.54359 -0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 -0.00000 -0.00000 0.00000 -0.00000 2.04635 R28 2.75267 0.00000 -0.00000 0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 -0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 -0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 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1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 0.00000 -0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 0.00000 1.91066 A6 2.09573 -0.00000 -0.00000 0.00000 -0.00000 2.09573 A7 2.27677 0.00000 0.00000 -0.00000 0.00000 2.27677 A8 1.95007 0.00000 -0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 -0.00000 -0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 -0.00000 0.00000 -0.00000 2.15810 A11 2.12460 0.00000 0.00000 -0.00000 0.00000 2.12460 A12 1.92569 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 -0.00000 0.00000 -0.00000 2.21575 A14 2.14170 0.00000 0.00000 -0.00000 0.00000 2.14170 A15 1.92687 0.00000 -0.00000 0.00000 -0.00000 1.92687 A16 1.88682 0.00000 0.00000 -0.00000 0.00000 1.88682 A17 1.90258 -0.00000 -0.00000 0.00000 -0.00000 1.90258 A18 1.95965 -0.00000 0.00000 -0.00000 0.00000 1.95965 A19 1.87438 0.00000 -0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 -0.00000 -0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 -0.00000 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0.00000 3.14101 A77 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D2 3.14040 -0.00000 -0.00000 -0.00000 -0.00000 3.14040 D3 -0.01220 0.00000 -0.00000 -0.00000 -0.00000 -0.01220 D4 3.12468 0.00000 -0.00000 -0.00000 -0.00000 3.12468 D5 -0.87622 0.00000 0.00001 -0.00000 0.00001 -0.87621 D6 1.67597 -0.00000 0.00001 -0.00000 0.00001 1.67597 D7 2.89628 0.00000 0.00001 -0.00000 0.00001 2.89628 D8 -0.00765 0.00000 0.00000 0.00000 0.00000 -0.00765 D9 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D10 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D11 -3.12491 -0.00000 -0.00000 -0.00000 -0.00000 -3.12491 D12 -0.00034 0.00000 0.00000 -0.00000 0.00000 -0.00034 D13 3.13386 0.00000 -0.00000 0.00000 -0.00000 3.13386 D14 0.00506 -0.00000 -0.00000 -0.00000 -0.00000 0.00506 D15 -3.13656 -0.00000 -0.00000 -0.00000 -0.00000 -3.13656 D16 -0.00445 0.00000 -0.00000 0.00000 0.00000 -0.00445 D17 3.12794 -0.00000 -0.00000 0.00000 0.00000 3.12794 D18 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0.00000 -0.00000 0.00000 -0.00000 3.08462 D55 -2.44612 -0.00000 -0.00001 0.00000 -0.00001 -2.44612 D56 0.53763 -0.00000 -0.00000 0.00000 -0.00000 0.53763 D57 1.27399 -0.00000 -0.00001 0.00000 -0.00001 1.27398 D58 -2.02545 -0.00000 -0.00001 0.00000 -0.00001 -2.02546 D59 -0.19238 0.00000 -0.00000 -0.00000 -0.00000 -0.19238 D60 -2.54930 0.00000 -0.00000 0.00000 -0.00000 -2.54931 D61 2.32753 0.00000 0.00000 -0.00000 0.00000 2.32753 D62 -0.02939 0.00000 0.00000 0.00000 0.00000 -0.02939 D63 3.13785 -0.00000 -0.00000 0.00000 -0.00000 3.13785 D64 -0.20508 0.00000 -0.00000 0.00000 -0.00000 -0.20508 D65 -0.01840 -0.00000 -0.00000 -0.00000 -0.00000 -0.01840 D66 2.92186 0.00000 -0.00000 -0.00000 -0.00000 2.92186 D67 -2.82269 -0.00000 -0.00000 -0.00000 -0.00000 -2.82269 D68 0.53623 0.00000 -0.00000 0.00000 -0.00000 0.53623 D69 0.51590 -0.00000 -0.00000 0.00000 -0.00000 0.51590 D70 -2.40836 -0.00000 -0.00000 0.00000 -0.00000 -2.40836 D71 -0.28212 0.00000 0.00000 -0.00000 0.00000 -0.28212 D72 2.62557 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0.00000 0.00000 0.01837 D91 0.00748 -0.00000 0.00000 0.00000 0.00000 0.00748 D92 -3.12392 0.00000 0.00000 0.00000 0.00000 -3.12392 D93 3.13491 0.00000 0.00000 -0.00000 -0.00000 3.13491 D94 -0.00544 0.00000 -0.00000 -0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 -0.00000 -0.00000 -0.00000 -0.00599 D96 3.13684 0.00000 -0.00000 -0.00000 -0.00000 3.13683 D97 -0.00384 0.00000 -0.00000 0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12769 -0.00000 -0.00000 -0.00000 -0.00000 3.12769 D100 -0.00897 -0.00000 -0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14006 0.00000 0.00000 -0.00000 0.00000 -3.14006 D103 3.13534 -0.00000 -0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 -0.00000 -0.00000 -0.00000 -0.00337 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00133 -0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 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 0.000019 0.000004 NO Predicted change in Energy=-4.030244D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582856 5.331214 7.264134 2 9 0 -1.125989 7.964977 3.820201 3 9 0 3.877127 9.621365 3.832074 4 8 0 3.100038 5.639933 4.899417 5 1 0 3.275056 5.388970 3.970576 6 7 0 5.296561 7.400540 0.961299 7 7 0 4.416018 5.999726 2.488758 8 7 0 4.967716 7.072037 3.097036 9 7 0 2.037242 7.549117 8.475043 10 7 0 -0.334683 9.377297 15.478930 11 6 0 4.635389 6.244780 1.209163 12 6 0 5.483610 7.895691 2.170865 13 6 0 4.926128 7.189494 4.545755 14 6 0 3.519074 6.945280 5.055738 15 6 0 2.407033 8.020753 4.910693 16 6 0 1.047495 7.532815 4.565263 17 6 0 0.103328 8.392352 4.139245 18 6 0 0.339787 9.824223 4.264387 19 6 0 1.628897 10.191365 4.201984 20 6 0 2.656149 9.361254 4.347052 21 6 0 3.043495 7.598255 6.287086 22 6 0 2.260635 6.935972 7.350807 23 6 0 0.956764 5.544719 8.846184 24 6 0 1.298762 6.773335 9.341063 25 6 0 0.947361 7.316158 10.666790 26 6 0 0.338699 6.517178 11.643196 27 6 0 0.005266 7.042956 12.881123 28 6 0 0.283824 8.385909 13.160692 29 6 0 0.896915 9.192545 12.196430 30 6 0 1.224971 8.656950 10.959960 31 6 0 -0.058791 8.935556 14.445039 32 1 0 4.306290 5.565834 0.436142 33 1 0 5.967379 8.828035 2.423272 34 1 0 0.817125 6.480107 4.671905 35 1 0 -0.478056 10.459513 4.598583 36 1 0 3.666285 8.391681 6.688362 37 1 0 0.375573 4.764131 9.314515 38 1 0 0.129966 5.471825 11.442358 39 1 0 -0.464821 6.421790 13.635134 40 1 0 1.110940 10.231565 12.420688 41 1 0 1.699870 9.271322 10.204322 42 1 0 5.297160 8.175368 4.815679 43 1 0 5.570560 6.422111 4.984056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112262 0.000000 3 F 5.953831 5.270193 0.000000 4 O 2.826488 4.942655 4.194626 0.000000 5 H 3.703296 5.101727 4.277247 0.977936 0.000000 6 N 7.602595 7.052734 3.897204 4.840787 4.145919 7 N 5.592667 6.028996 3.900150 2.769933 1.967385 8 N 5.643797 6.201093 2.868578 2.964408 2.541827 9 N 2.567461 5.643272 5.407083 4.190420 5.146711 10 N 9.355780 11.770590 12.387420 11.734194 12.703511 11 C 6.842166 6.555156 4.342343 4.042414 3.195046 12 C 6.908966 6.812629 2.884156 4.267887 3.794776 13 C 4.692574 6.144585 2.742944 2.420913 2.509732 14 C 3.351292 4.913547 2.964285 1.379839 1.912909 15 C 3.667638 3.697909 2.426222 2.479655 2.926357 16 C 3.523857 2.337929 3.592551 2.812045 3.148294 17 C 4.617846 1.340022 3.980752 4.139317 4.371340 18 C 5.543540 2.408858 3.569429 5.052775 5.326688 19 C 5.744559 3.562578 2.348675 4.833860 5.081967 20 C 5.089455 4.065924 1.350424 3.788189 4.037799 21 C 2.868373 4.858457 3.288617 2.400802 3.209483 22 C 1.744174 4.999325 4.712309 2.897176 3.853339 23 C 1.714776 5.954495 7.091464 4.492178 5.400952 24 C 2.544416 6.146491 6.716264 4.925182 5.887643 25 C 3.990228 7.183003 7.785297 6.380153 7.346530 26 C 4.704319 8.089542 9.119763 7.339830 8.292414 27 C 6.080248 9.177700 10.174713 8.674890 9.634575 28 C 6.766686 9.455662 10.072800 9.149870 10.118663 29 C 6.301423 8.704038 8.889770 8.409590 9.369494 30 C 4.984750 7.548643 7.666211 7.024846 7.983360 31 C 8.200712 10.722319 11.340054 10.581032 11.550203 32 H 7.354836 6.835012 5.306964 4.623998 3.686048 33 H 7.408491 7.280944 2.642583 4.951457 4.633565 34 H 2.936997 2.589581 4.465022 2.443224 2.779184 35 H 6.136120 2.692287 4.500850 6.010126 6.339610 36 H 3.746818 5.601278 3.116883 3.330628 4.068869 37 H 2.446053 6.533574 8.118544 5.261448 6.111882 38 H 4.425858 8.117297 9.443322 7.187467 8.107156 39 H 6.780264 9.957484 11.188824 9.467432 10.414272 40 H 7.129248 9.171131 9.043695 9.033776 9.976899 41 H 4.917605 7.102748 6.743035 6.579474 7.510889 42 H 5.280170 6.503237 2.252749 3.356008 3.545013 43 H 4.721292 6.969847 3.798684 2.592768 2.713644 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191556 6.625315 6.143146 0.000000 10 N 15.696499 14.238038 13.665320 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825897 15.431802 12 C 1.320307 2.198976 1.342515 7.193068 14.599736 13 C 3.609721 2.430431 1.454067 4.890224 12.328704 14 C 4.486776 2.878883 2.439497 3.775194 11.375811 15 C 4.932722 3.739832 3.278188 3.614384 11.002039 16 C 5.573205 4.243723 4.211430 4.033143 11.154401 17 C 6.168687 5.200776 5.147010 4.821847 11.390804 18 C 6.430726 5.864751 5.509535 5.078098 11.243693 19 C 5.634048 5.317239 4.700940 5.040561 11.475534 20 C 4.720116 4.224958 3.485168 4.550516 11.526667 21 C 5.786139 4.343548 3.762439 2.408758 9.953245 22 C 7.089321 5.400162 5.043943 1.299907 8.874803 23 C 9.189631 7.251919 7.174478 2.307117 7.768514 24 C 9.305710 7.567684 7.248332 1.377382 6.864559 25 C 10.635752 8.980244 8.574615 2.458834 5.389677 26 C 11.809473 10.034740 9.735117 3.739938 4.831830 27 C 13.046374 11.337738 10.970648 4.878388 3.509033 28 C 13.225872 11.690127 11.177758 5.072475 2.596079 29 C 12.198211 10.808195 10.191513 4.224917 3.510808 30 C 10.868746 9.434240 8.851309 2.839348 4.834512 31 C 14.589288 13.099453 12.550524 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585215 16.197264 33 H 2.150605 3.226506 2.129980 7.328406 14.507511 34 H 5.889069 4.236617 4.478616 4.134649 11.247762 35 H 7.478861 6.949319 6.586811 5.461142 10.934976 36 H 6.036507 4.890831 4.041387 2.560454 9.708412 37 H 10.047039 8.027630 8.066675 3.349926 7.732126 38 H 11.843405 9.940618 9.777981 4.093630 5.635824 39 H 13.956273 12.175484 11.873785 5.844461 3.485906 40 H 12.524046 11.290493 10.572976 4.860214 3.488903 41 H 10.093041 8.809695 8.125834 2.463781 5.654390 42 H 3.931489 3.305207 2.068721 4.940668 12.118878 43 H 4.149093 2.781706 2.084866 5.093277 12.399492 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066079 3.617344 1.516419 0.000000 15 C 4.671293 4.121605 2.677688 1.553807 0.000000 16 C 5.078920 5.054101 3.893847 2.587367 1.485176 17 C 5.808358 5.750533 4.987135 3.821164 2.457697 18 C 6.371735 5.878860 5.296744 4.361470 2.818461 19 C 5.794092 4.924873 4.472264 3.852108 2.412327 20 C 4.845219 3.857227 3.147829 2.661542 1.475362 21 C 5.491022 4.794362 2.596849 1.472674 1.574181 22 C 6.620951 6.175794 3.877814 2.617459 2.674385 23 C 8.505672 8.401148 6.079048 4.784817 4.870535 24 C 8.805694 8.377612 6.027102 4.829426 4.734184 25 C 10.207650 9.648532 7.301623 6.183459 5.979946 26 C 11.287373 10.867174 8.477628 7.327527 7.201759 27 C 12.582121 12.060226 9.680636 8.578638 8.381666 28 C 12.898046 12.167761 9.858983 8.844916 8.526655 29 C 11.974370 11.100971 8.875787 7.931923 7.532298 30 C 10.607901 9.796108 7.549438 6.561445 6.196423 31 C 14.299091 13.507586 11.220249 10.243109 9.890445 32 H 1.080202 3.134259 4.461994 4.885003 5.445678 33 H 3.149835 1.080281 2.876448 4.058182 4.417582 34 H 5.159951 5.480434 4.171696 2.768436 2.226750 35 H 7.443082 6.928814 6.316726 5.341898 3.790607 36 H 5.964056 4.894534 2.761019 2.186140 2.209844 37 H 9.275510 9.323650 7.023603 5.725049 5.841752 38 H 11.207791 10.977123 8.574188 7.378756 7.371887 39 H 13.433102 12.999450 10.595684 9.473726 9.323095 40 H 12.410257 11.385755 9.264147 8.416725 7.935211 41 H 9.934289 8.985849 6.838284 5.935309 5.485117 42 H 4.143919 2.666089 1.087416 2.175393 2.895819 43 H 3.893046 3.176955 1.093744 2.118358 3.545271 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745522 2.359608 1.341824 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636849 3.726713 4.044290 3.615655 2.649893 22 C 3.096318 4.133902 4.643020 4.572938 3.880846 23 C 4.720916 5.567103 6.299815 6.603914 6.139710 24 C 4.842336 5.577561 6.000016 6.180781 5.786188 25 C 6.106194 6.669290 6.902919 7.108096 6.858678 26 C 7.185475 7.738278 8.085998 8.398566 8.166582 27 C 8.395221 8.845954 9.060656 9.374226 9.232121 28 C 8.671353 9.023254 9.011999 9.237280 9.179296 29 C 7.811024 8.135620 7.976636 8.089785 8.045875 30 C 6.495178 6.917387 6.853961 6.941746 6.802564 31 C 10.039997 10.321373 10.227134 10.456841 10.465251 32 H 5.615906 6.274318 6.965808 6.538007 5.694154 33 H 5.520052 6.125478 6.004322 4.883125 3.866457 34 H 1.082884 2.109482 3.402504 3.827955 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478975 4.380943 4.358144 3.684005 2.728036 37 H 5.538275 6.326256 7.149098 7.560666 7.142147 38 H 7.237678 7.865472 8.397063 8.771766 8.476593 39 H 9.261967 9.714824 10.001742 10.371966 10.229828 40 H 8.306321 8.542849 8.202795 8.235107 8.266118 41 H 5.936917 6.332984 6.118689 6.072856 5.935501 42 H 4.305257 5.242188 5.253398 4.230487 2.932725 43 H 4.676235 5.872494 6.281185 5.509594 4.187855 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540215 1.475023 0.000000 26 C 6.096931 4.721634 3.025055 2.507419 1.400788 27 C 7.281519 5.973486 4.408038 3.778604 2.421870 28 C 7.448668 6.305939 5.209625 4.268496 2.793599 29 C 6.486133 5.516513 4.953218 3.763931 2.421398 30 C 5.124805 4.130418 3.771733 2.484810 1.400264 31 C 8.829765 7.726979 6.623920 5.706901 4.232016 32 H 6.321308 7.339930 9.052545 9.476334 10.909272 33 H 4.999051 6.449841 8.782950 8.594976 9.769439 34 H 2.969139 3.077019 4.280076 4.703083 6.054303 35 H 4.841401 5.243139 6.652520 6.263873 6.981091 36 H 1.085548 2.129266 4.483625 3.906537 4.937326 37 H 4.931064 3.482313 1.080016 2.211308 2.944220 38 H 6.291835 4.839863 2.725625 2.734127 2.161297 39 H 8.227160 6.869153 5.071903 4.655411 3.406643 40 H 6.949112 6.155195 5.896387 4.634514 3.406246 41 H 4.466455 3.729727 4.035383 2.673208 2.145417 42 H 2.752654 4.145293 6.481074 6.199353 7.341287 43 H 3.076891 4.101362 6.080540 6.111885 7.380160 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926646 13.249840 13.639913 12.770327 11.392993 33 H 11.046678 12.169632 12.156910 11.016219 9.767023 34 H 6.987787 8.268444 8.716421 7.998885 6.666680 35 H 8.113918 8.972565 8.842511 7.824515 6.827639 36 H 6.255954 7.319317 7.302885 6.216880 4.927162 37 H 2.915011 4.248631 5.283822 5.309245 4.310802 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874003 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083499 42 H 8.599471 9.712769 9.737407 8.652877 7.386936 43 H 8.469094 9.680993 9.932949 9.029762 7.719462 31 32 33 34 35 31 C 0.000000 32 H 15.055171 0.000000 33 H 13.448017 4.165316 0.000000 34 H 10.114871 5.563439 6.090503 0.000000 35 H 9.972509 8.010242 6.995522 4.185516 0.000000 36 H 8.621950 6.890957 4.865843 3.979689 5.081207 37 H 6.626593 9.742627 9.760780 4.969242 7.443526 38 H 4.587935 11.772312 11.255374 6.879524 8.490228 39 H 2.672046 14.060923 13.147968 9.054626 9.897608 40 H 2.673183 13.251741 11.202822 8.614139 7.985123 41 H 4.603185 10.767609 8.885543 6.259213 6.130210 42 H 11.044848 5.193442 2.568809 4.792211 6.214304 43 H 11.292352 4.797407 3.536035 4.764026 7.282511 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605421 2.255853 0.000000 39 H 8.318903 4.703386 2.462614 0.000000 40 H 6.540223 6.331027 4.957273 4.297940 0.000000 41 H 4.123412 4.781244 4.293426 4.957438 2.486198 42 H 2.492687 7.489865 8.827339 10.679805 8.921241 43 H 3.226474 6.963452 8.497811 10.548317 9.471201 41 42 43 41 H 0.000000 42 H 6.571079 0.000000 43 H 7.095874 1.782416 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): 0.3255868 0.0636694 0.0617262 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 2864.6315360804 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000034 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1117. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3222 1108. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1117. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2418 1995. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 4 cycles NFock= 4 Conv=0.37D-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 0.000001655 -0.000000434 0.000000001 2 9 -0.000000530 -0.000002194 0.000000437 3 9 -0.000001701 0.000001350 -0.000000181 4 8 0.000001167 0.000000729 -0.000000202 5 1 0.000001200 0.000000912 -0.000000196 6 7 -0.000000554 0.000002458 -0.000000359 7 7 0.000000573 0.000001775 -0.000000299 8 7 -0.000000070 0.000002141 -0.000000349 9 7 0.000000222 -0.000000088 0.000000006 10 7 -0.000000275 -0.000002102 0.000000346 11 6 0.000000294 0.000002007 -0.000000386 12 6 -0.000000757 0.000002517 -0.000000410 13 6 0.000000001 0.000002053 -0.000000329 14 6 0.000000226 0.000000937 -0.000000173 15 6 -0.000000457 0.000000232 0.000000118 16 6 -0.000000301 -0.000000708 0.000000078 17 6 -0.000000979 -0.000001288 0.000000216 18 6 -0.000001869 -0.000001119 0.000000331 19 6 -0.000002337 -0.000000390 0.000000201 20 6 -0.000001606 0.000000537 -0.000000007 21 6 -0.000000069 0.000000672 -0.000000176 22 6 0.000000492 0.000000021 -0.000000030 23 6 0.000001674 -0.000000977 0.000000051 24 6 0.000000868 -0.000000729 0.000000032 25 6 0.000000633 -0.000001007 0.000000133 26 6 0.000001282 -0.000001501 0.000000212 27 6 0.000001062 -0.000001790 0.000000216 28 6 0.000000168 -0.000001578 0.000000241 29 6 -0.000000494 -0.000001091 0.000000207 30 6 -0.000000256 -0.000000787 0.000000162 31 6 -0.000000066 -0.000001857 0.000000353 32 1 0.000000660 0.000001766 -0.000000318 33 1 -0.000001396 0.000002856 -0.000000392 34 1 0.000000526 -0.000000902 0.000000120 35 1 -0.000002257 -0.000001840 0.000000407 36 1 -0.000000590 0.000001074 -0.000000135 37 1 0.000002300 -0.000001347 0.000000094 38 1 0.000002026 -0.000001605 0.000000148 39 1 0.000001602 -0.000002110 0.000000255 40 1 -0.000001214 -0.000000963 0.000000235 41 1 -0.000000786 -0.000000463 0.000000124 42 1 -0.000000670 0.000002326 -0.000000341 43 1 0.000000603 0.000002506 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002856 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 0.000000130 RMS 0.000000033 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= -4.55D-11 DEPred=-4.03D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-2.28025474D-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: 0.72689 0.27311 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 -0.00000 -0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 -0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 -0.00000 0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 -0.00000 0.00000 2.60752 R7 2.55942 -0.00000 -0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 -0.00000 -0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 -0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 -0.00000 0.00000 2.74779 R13 2.45647 0.00000 -0.00000 -0.00000 -0.00000 2.45647 R14 2.60287 0.00000 0.00000 -0.00000 0.00000 2.60287 R15 2.18766 -0.00000 0.00000 -0.00000 0.00000 2.18766 R16 2.04129 -0.00000 -0.00000 0.00000 -0.00000 2.04129 R17 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 0.00000 -0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 0.00000 0.00000 -0.00000 0.00000 2.05492 R20 2.06688 -0.00000 -0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 0.00000 -0.00000 0.00000 -0.00000 2.93627 R22 2.78295 -0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 0.00000 0.00000 -0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 -0.00000 0.00000 2.78803 R25 2.97477 -0.00000 -0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 0.00000 -0.00000 0.00000 -0.00000 2.54359 R27 2.04635 0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 -0.00000 0.00000 -0.00000 0.00000 2.75267 R29 2.53568 -0.00000 -0.00000 0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 -0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 0.00000 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-0.00000 0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 -0.00000 0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 -0.00000 0.00000 -0.00000 0.00091 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 0.000005 0.000004 NO Predicted change in Energy=-4.158466D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582863 5.331212 7.264136 2 9 0 -1.125990 7.964973 3.820207 3 9 0 3.877125 9.621364 3.832071 4 8 0 3.100040 5.639932 4.899417 5 1 0 3.275056 5.388970 3.970576 6 7 0 5.296560 7.400543 0.961297 7 7 0 4.416014 5.999729 2.488756 8 7 0 4.967716 7.072038 3.097035 9 7 0 2.037243 7.549116 8.475043 10 7 0 -0.334689 9.377300 15.478926 11 6 0 4.635385 6.244784 1.209161 12 6 0 5.483611 7.895692 2.170863 13 6 0 4.926129 7.189494 4.545754 14 6 0 3.519075 6.945279 5.055738 15 6 0 2.407033 8.020752 4.910694 16 6 0 1.047495 7.532813 4.565266 17 6 0 0.103327 8.392349 4.139250 18 6 0 0.339785 9.824221 4.264392 19 6 0 1.628895 10.191364 4.201987 20 6 0 2.656148 9.361253 4.347052 21 6 0 3.043497 7.598254 6.287086 22 6 0 2.260638 6.935971 7.350807 23 6 0 0.956769 5.544717 8.846185 24 6 0 1.298764 6.773334 9.341064 25 6 0 0.947361 7.316158 10.666790 26 6 0 0.338693 6.517180 11.643193 27 6 0 0.005257 7.042959 12.881119 28 6 0 0.283821 8.385911 13.160690 29 6 0 0.896920 9.192544 12.196431 30 6 0 1.224977 8.656949 10.959962 31 6 0 -0.058796 8.935559 14.445036 32 1 0 4.306283 5.565840 0.436139 33 1 0 5.967383 8.828034 2.423271 34 1 0 0.817127 6.480105 4.671908 35 1 0 -0.478058 10.459510 4.598590 36 1 0 3.666287 8.391681 6.688362 37 1 0 0.375580 4.764128 9.314517 38 1 0 0.129954 5.471829 11.442354 39 1 0 -0.464835 6.421795 13.635128 40 1 0 1.110949 10.231563 12.420689 41 1 0 1.699882 9.271318 10.204325 42 1 0 5.297160 8.175369 4.815678 43 1 0 5.570562 6.422113 4.984053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112263 0.000000 3 F 5.953832 5.270193 0.000000 4 O 2.826488 4.942656 4.194626 0.000000 5 H 3.703295 5.101726 4.277246 0.977936 0.000000 6 N 7.602595 7.052737 3.897203 4.840788 4.145921 7 N 5.592667 6.028993 3.900146 2.769932 1.967385 8 N 5.643797 6.201094 2.868577 2.964409 2.541828 9 N 2.567461 5.643268 5.407084 4.190420 5.146711 10 N 9.355780 11.770580 12.387420 11.734194 12.703511 11 C 6.842166 6.555155 4.342339 4.042415 3.195047 12 C 6.908967 6.812633 2.884156 4.267888 3.794777 13 C 4.692573 6.144585 2.742944 2.420913 2.509733 14 C 3.351292 4.913547 2.964286 1.379840 1.912909 15 C 3.667639 3.697909 2.426222 2.479655 2.926356 16 C 3.523858 2.337929 3.592551 2.812045 3.148293 17 C 4.617846 1.340022 3.980752 4.139317 4.371339 18 C 5.543540 2.408858 3.569429 5.052775 5.326687 19 C 5.744559 3.562578 2.348675 4.833860 5.081966 20 C 5.089455 4.065924 1.350424 3.788189 4.037798 21 C 2.868373 4.858457 3.288618 2.400802 3.209482 22 C 1.744174 4.999324 4.712310 2.897176 3.853339 23 C 1.714776 5.954493 7.091465 4.492178 5.400952 24 C 2.544417 6.146486 6.716265 4.925182 5.887642 25 C 3.990229 7.182996 7.785298 6.380153 7.346530 26 C 4.704319 8.089531 9.119763 7.339831 8.292415 27 C 6.080248 9.177688 10.174713 8.674891 9.634576 28 C 6.766686 9.455653 10.072800 9.149870 10.118663 29 C 6.301423 8.704034 8.889770 8.409590 9.369493 30 C 4.984750 7.548640 7.666212 7.024846 7.983359 31 C 8.200712 10.722310 11.340054 10.581033 11.550203 32 H 7.354836 6.835009 5.306959 4.623998 3.686048 33 H 7.408492 7.280951 2.642588 4.951458 4.633566 34 H 2.936998 2.589581 4.465022 2.443224 2.779183 35 H 6.136121 2.692287 4.500850 6.010126 6.339609 36 H 3.746818 5.601278 3.116885 3.330628 4.068869 37 H 2.446053 6.533572 8.118545 5.261447 6.111882 38 H 4.425858 8.117283 9.443322 7.187468 8.107158 39 H 6.780264 9.957469 11.188824 9.467434 10.414273 40 H 7.129249 9.171130 9.043696 9.033776 9.976898 41 H 4.917606 7.102750 6.743036 6.579473 7.510888 42 H 5.280169 6.503237 2.252750 3.356008 3.545014 43 H 4.721291 6.969847 3.798685 2.592768 2.713645 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191556 6.625313 6.143146 0.000000 10 N 15.696500 14.238037 13.665320 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825897 15.431802 12 C 1.320307 2.198976 1.342515 7.193069 14.599737 13 C 3.609721 2.430431 1.454067 4.890225 12.328705 14 C 4.486776 2.878882 2.439497 3.775194 11.375811 15 C 4.932723 3.739829 3.278187 3.614383 11.002036 16 C 5.573207 4.243720 4.211430 4.033141 11.154396 17 C 6.168690 5.200772 5.147010 4.821843 11.390797 18 C 6.430728 5.864747 5.509535 5.078094 11.243684 19 C 5.634050 5.317235 4.700940 5.040558 11.475528 20 C 4.720116 4.224954 3.485167 4.550515 11.526664 21 C 5.786139 4.343546 3.762439 2.408758 9.953245 22 C 7.089322 5.400161 5.043943 1.299907 8.874803 23 C 9.189632 7.251918 7.174478 2.307117 7.768515 24 C 9.305710 7.567683 7.248332 1.377382 6.864559 25 C 10.635752 8.980243 8.574615 2.458834 5.389677 26 C 11.809474 10.034741 9.735119 3.739939 4.831830 27 C 13.046375 11.337739 10.970649 4.878388 3.509033 28 C 13.225872 11.690127 11.177759 5.072475 2.596079 29 C 12.198210 10.808193 10.191513 4.224917 3.510808 30 C 10.868746 9.434238 8.851308 2.839347 4.834512 31 C 14.589288 13.099453 12.550524 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585214 16.197262 33 H 2.150605 3.226506 2.129980 7.328408 14.507513 34 H 5.889071 4.236615 4.478616 4.134647 11.247758 35 H 7.478863 6.949315 6.586811 5.461137 10.934965 36 H 6.036507 4.890830 4.041387 2.560454 9.708413 37 H 10.047040 8.027629 8.066675 3.349926 7.732127 38 H 11.843408 9.940619 9.777983 4.093630 5.635824 39 H 13.956275 12.175485 11.873788 5.844462 3.485906 40 H 12.524044 11.290491 10.572974 4.860213 3.488904 41 H 10.093040 8.809692 8.125832 2.463780 5.654391 42 H 3.931489 3.305207 2.068721 4.940668 12.118879 43 H 4.149093 2.781708 2.084866 5.093278 12.399496 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066079 3.617345 1.516418 0.000000 15 C 4.671291 4.121607 2.677688 1.553807 0.000000 16 C 5.078919 5.054104 3.893847 2.587367 1.485177 17 C 5.808357 5.750537 4.987136 3.821164 2.457697 18 C 6.371733 5.878863 5.296744 4.361470 2.818461 19 C 5.794090 4.924876 4.472264 3.852108 2.412327 20 C 4.845216 3.857229 3.147829 2.661542 1.475362 21 C 5.491021 4.794363 2.596849 1.472674 1.574181 22 C 6.620950 6.175795 3.877814 2.617459 2.674385 23 C 8.505671 8.401149 6.079048 4.784817 4.870535 24 C 8.805694 8.377613 6.027102 4.829427 4.734183 25 C 10.207649 9.648533 7.301624 6.183459 5.979944 26 C 11.287373 10.867176 8.477631 7.327528 7.201757 27 C 12.582121 12.060228 9.680639 8.578639 8.381663 28 C 12.898045 12.167762 9.858984 8.844916 8.526653 29 C 11.974369 11.100971 8.875787 7.931922 7.532297 30 C 10.607899 9.796108 7.549438 6.561444 6.196422 31 C 14.299091 13.507587 11.220250 10.243110 9.890443 32 H 1.080202 3.134259 4.461994 4.885002 5.445676 33 H 3.149835 1.080281 2.876448 4.058184 4.417586 34 H 5.159951 5.480437 4.171696 2.768436 2.226750 35 H 7.443080 6.928818 6.316726 5.341898 3.790607 36 H 5.964056 4.894535 2.761019 2.186141 2.209844 37 H 9.275509 9.323651 7.023603 5.725049 5.841751 38 H 11.207792 10.977126 8.574192 7.378757 7.371884 39 H 13.433102 12.999452 10.595687 9.473728 9.323092 40 H 12.410255 11.385755 9.264146 8.416724 7.935210 41 H 9.934287 8.985848 6.838281 5.935307 5.485117 42 H 4.143919 2.666088 1.087416 2.175393 2.895819 43 H 3.893047 3.176954 1.093744 2.118358 3.545271 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745521 2.359607 1.341824 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636849 3.726713 4.044289 3.615654 2.649893 22 C 3.096317 4.133900 4.643019 4.572937 3.880846 23 C 4.720914 5.567101 6.299814 6.603912 6.139710 24 C 4.842333 5.577557 6.000012 6.180779 5.786187 25 C 6.106190 6.669284 6.902914 7.108092 6.858676 26 C 7.185469 7.738270 8.085989 8.398559 8.166579 27 C 8.395215 8.845945 9.060646 9.374219 9.232118 28 C 8.671349 9.023248 9.011991 9.237275 9.179294 29 C 7.811022 8.135617 7.976632 8.089781 8.045874 30 C 6.495176 6.917385 6.853958 6.941743 6.802563 31 C 10.039992 10.321366 10.227126 10.456836 10.465248 32 H 5.615903 6.274315 6.965805 6.538003 5.694150 33 H 5.520057 6.125484 6.004329 4.883131 3.866462 34 H 1.082884 2.109482 3.402504 3.827954 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478975 4.380943 4.358144 3.684004 2.728036 37 H 5.538274 6.326255 7.149097 7.560665 7.142147 38 H 7.237671 7.865461 8.397052 8.771758 8.476590 39 H 9.261960 9.714813 10.001730 10.371958 10.229824 40 H 8.306321 8.542848 8.202793 8.235105 8.266117 41 H 5.936918 6.332986 6.118690 6.072857 5.935501 42 H 4.305257 5.242188 5.253398 4.230486 2.932724 43 H 4.676235 5.872494 6.281185 5.509593 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540215 1.475023 0.000000 26 C 6.096931 4.721635 3.025055 2.507419 1.400788 27 C 7.281520 5.973486 4.408038 3.778604 2.421870 28 C 7.448668 6.305939 5.209625 4.268496 2.793599 29 C 6.486132 5.516513 4.953218 3.763931 2.421398 30 C 5.124804 4.130418 3.771734 2.484810 1.400264 31 C 8.829765 7.726979 6.623920 5.706901 4.232016 32 H 6.321306 7.339929 9.052545 9.476333 10.909270 33 H 4.999053 6.449843 8.782952 8.594978 9.769441 34 H 2.969138 3.077018 4.280075 4.703081 6.054300 35 H 4.841400 5.243137 6.652518 6.263869 6.981084 36 H 1.085548 2.129266 4.483625 3.906537 4.937326 37 H 4.931064 3.482313 1.080016 2.211308 2.944221 38 H 6.291837 4.839864 2.725624 2.734128 2.161297 39 H 8.227161 6.869154 5.071903 4.655411 3.406643 40 H 6.949111 6.155194 5.896387 4.634514 3.406246 41 H 4.466454 3.729726 4.035384 2.673208 2.145417 42 H 2.752653 4.145293 6.481074 6.199354 7.341287 43 H 3.076891 4.101362 6.080540 6.111886 7.380162 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926646 13.249839 13.639912 12.770325 11.392991 33 H 11.046681 12.169635 12.156912 11.016220 9.767024 34 H 6.987781 8.268439 8.716417 7.998883 6.666679 35 H 8.113907 8.972553 8.842502 7.824510 6.827635 36 H 6.255956 7.319319 7.302885 6.216880 4.927162 37 H 2.915010 4.248631 5.283822 5.309246 4.310803 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874003 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083499 42 H 8.599474 9.712771 9.737408 8.652876 7.386935 43 H 8.469099 9.680998 9.932951 9.029762 7.719461 31 32 33 34 35 31 C 0.000000 32 H 15.055169 0.000000 33 H 13.448019 4.165316 0.000000 34 H 10.114867 5.563437 6.090507 0.000000 35 H 9.972498 8.010239 6.995529 4.185516 0.000000 36 H 8.621951 6.890955 4.865845 3.979689 5.081207 37 H 6.626594 9.742626 9.760782 4.969241 7.443524 38 H 4.587935 11.772312 11.255378 6.879518 8.490215 39 H 2.672046 14.060922 13.147971 9.054620 9.897593 40 H 2.673183 13.251739 11.202822 8.614139 7.985120 41 H 4.603185 10.767607 8.885542 6.259215 6.130211 42 H 11.044849 5.193442 2.568809 4.792211 6.214303 43 H 11.292355 4.797409 3.536033 4.764026 7.282511 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605424 2.255851 0.000000 39 H 8.318905 4.703386 2.462614 0.000000 40 H 6.540221 6.331029 4.957273 4.297940 0.000000 41 H 4.123409 4.781245 4.293426 4.957438 2.486199 42 H 2.492686 7.489864 8.827343 10.679809 8.921239 43 H 3.226473 6.963452 8.497818 10.548323 9.471199 41 42 43 41 H 0.000000 42 H 6.571075 0.000000 43 H 7.095870 1.782416 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): 0.3255870 0.0636694 0.0617262 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 2864.6316687862 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000010 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1149. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1043 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1149. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2236 2145. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001606 -0.000000401 0.000000032 2 9 -0.000000410 -0.000002180 0.000000455 3 9 -0.000001576 0.000001373 -0.000000194 4 8 0.000001134 0.000000754 -0.000000179 5 1 0.000001222 0.000000919 -0.000000216 6 7 -0.000000568 0.000002479 -0.000000363 7 7 0.000000645 0.000001704 -0.000000315 8 7 -0.000000082 0.000002170 -0.000000343 9 7 0.000000296 -0.000000077 -0.000000011 10 7 -0.000000230 -0.000002142 0.000000312 11 6 0.000000311 0.000001975 -0.000000363 12 6 -0.000000811 0.000002551 -0.000000427 13 6 -0.000000011 0.000002042 -0.000000357 14 6 0.000000271 0.000000894 -0.000000145 15 6 -0.000000399 0.000000133 0.000000156 16 6 -0.000000403 -0.000000703 0.000000047 17 6 -0.000001090 -0.000001114 0.000000153 18 6 -0.000001834 -0.000001260 0.000000365 19 6 -0.000002506 -0.000000310 0.000000181 20 6 -0.000001648 0.000000563 0.000000031 21 6 -0.000000076 0.000000645 -0.000000134 22 6 0.000000478 0.000000026 -0.000000051 23 6 0.000001661 -0.000000989 0.000000012 24 6 0.000000850 -0.000000795 0.000000028 25 6 0.000000620 -0.000001011 0.000000161 26 6 0.000001317 -0.000001519 0.000000226 27 6 0.000001111 -0.000001867 0.000000219 28 6 0.000000191 -0.000001636 0.000000157 29 6 -0.000000508 -0.000001030 0.000000142 30 6 -0.000000302 -0.000000759 0.000000133 31 6 -0.000000144 -0.000001753 0.000000542 32 1 0.000000683 0.000001754 -0.000000327 33 1 -0.000001415 0.000002882 -0.000000393 34 1 0.000000533 -0.000000954 0.000000134 35 1 -0.000002205 -0.000001863 0.000000369 36 1 -0.000000578 0.000001107 -0.000000141 37 1 0.000002297 -0.000001334 0.000000095 38 1 0.000002066 -0.000001616 0.000000162 39 1 0.000001645 -0.000002123 0.000000289 40 1 -0.000001254 -0.000000936 0.000000233 41 1 -0.000000828 -0.000000443 0.000000094 42 1 -0.000000657 0.000002347 -0.000000333 43 1 0.000000601 0.000002496 -0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002882 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 0.000000245 RMS 0.000000061 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= 3.64D-11 DEPred=-4.16D-12 R=-8.75D+00 Trust test=-8.75D+00 RLast= 1.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-6.10454221D-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= 2.24700267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 -0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 -0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60287 0.00000 0.00000 0.00000 0.00000 2.60287 R15 2.18766 -0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 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0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 -0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 -0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 -0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90258 -0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 -0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10532 -0.00000 0.00000 0.00000 0.00000 2.10533 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3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14050 D99 3.12769 -0.00000 0.00000 -0.00001 -0.00001 3.12768 D100 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00898 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D103 3.13534 -0.00000 0.00000 -0.00000 -0.00000 3.13533 D104 -0.00337 0.00000 0.00000 -0.00000 -0.00000 -0.00337 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.708328D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582814 5.331230 7.264121 2 9 0 -1.125983 7.965000 3.820160 3 9 0 3.877140 9.621369 3.832087 4 8 0 3.100022 5.639937 4.899415 5 1 0 3.275053 5.388969 3.970578 6 7 0 5.296570 7.400527 0.961310 7 7 0 4.416042 5.999705 2.488771 8 7 0 4.967721 7.072027 3.097048 9 7 0 2.037229 7.549120 8.475041 10 7 0 -0.334644 9.377277 15.478953 11 6 0 4.635415 6.244758 1.209176 12 6 0 5.483607 7.895685 2.170875 13 6 0 4.926123 7.189488 4.545765 14 6 0 3.519064 6.945281 5.055739 15 6 0 2.407028 8.020760 4.910686 16 6 0 1.047491 7.532829 4.565243 17 6 0 0.103332 8.392370 4.139217 18 6 0 0.339796 9.824239 4.264364 19 6 0 1.628908 10.191378 4.201973 20 6 0 2.656155 9.361261 4.347050 21 6 0 3.043479 7.598259 6.287083 22 6 0 2.260612 6.935979 7.350801 23 6 0 0.956728 5.544732 8.846173 24 6 0 1.298744 6.773341 9.341059 25 6 0 0.947355 7.316159 10.666791 26 6 0 0.338745 6.517162 11.643216 27 6 0 0.005322 7.042935 12.881148 28 6 0 0.283840 8.385899 13.160704 29 6 0 0.896881 9.192551 12.196423 30 6 0 1.224927 8.656962 10.959949 31 6 0 -0.058763 8.935540 14.445057 32 1 0 4.306329 5.565804 0.436155 33 1 0 5.967361 8.828037 2.423281 34 1 0 0.817117 6.480121 4.671881 35 1 0 -0.478048 10.459532 4.598552 36 1 0 3.666270 8.391682 6.688363 37 1 0 0.375526 4.764151 9.314501 38 1 0 0.130047 5.471800 11.442389 39 1 0 -0.464724 6.421756 13.635174 40 1 0 1.110876 10.231580 12.420671 41 1 0 1.699789 9.271346 10.204296 42 1 0 5.297157 8.175361 4.815691 43 1 0 5.570548 6.422103 4.984072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112259 0.000000 3 F 5.953829 5.270194 0.000000 4 O 2.826491 4.942654 4.194628 0.000000 5 H 3.703300 5.101733 4.277254 0.977936 0.000000 6 N 7.602591 7.052718 3.897214 4.840782 4.145913 7 N 5.592674 6.029015 3.900174 2.769936 1.967386 8 N 5.643799 6.201091 2.868588 2.964407 2.541823 9 N 2.567461 5.643296 5.407080 4.190419 5.146712 10 N 9.355779 11.770650 12.387420 11.734192 12.703511 11 C 6.842168 6.555164 4.342366 4.042413 3.195043 12 C 6.908963 6.812608 2.884154 4.267881 3.794769 13 C 4.692578 6.144584 2.742945 2.420913 2.509729 14 C 3.351294 4.913547 2.964285 1.379839 1.912910 15 C 3.667636 3.697908 2.426222 2.479654 2.926362 16 C 3.523854 2.337929 3.592552 2.812044 3.148300 17 C 4.617842 1.340022 3.980753 4.139316 4.371347 18 C 5.543534 2.408858 3.569429 5.052773 5.326694 19 C 5.744554 3.562578 2.348675 4.833861 5.081975 20 C 5.089451 4.065923 1.350425 3.788189 4.037806 21 C 2.868373 4.858459 3.288612 2.400801 3.209484 22 C 1.744174 4.999333 4.712306 2.897176 3.853341 23 C 1.714776 5.954510 7.091462 4.492179 5.400955 24 C 2.544416 6.146518 6.716261 4.925181 5.887644 25 C 3.990228 7.183042 7.785295 6.380151 7.346531 26 C 4.704319 8.089615 9.119763 7.339825 8.292412 27 C 6.080248 9.177776 10.174714 8.674885 9.634573 28 C 6.766685 9.455713 10.072799 9.149868 10.118664 29 C 6.301422 8.704060 8.889767 8.409592 9.369497 30 C 4.984749 7.548654 7.666207 7.024848 7.983364 31 C 8.200711 10.722376 11.340054 10.581030 11.550204 32 H 7.354840 6.835030 5.306991 4.623998 3.686048 33 H 7.408484 7.280908 2.642561 4.951450 4.633556 34 H 2.936997 2.589581 4.465024 2.443222 2.779189 35 H 6.136114 2.692286 4.500850 6.010125 6.339616 36 H 3.746819 5.601280 3.116875 3.330627 4.068869 37 H 2.446054 6.533587 8.118542 5.261450 6.111887 38 H 4.425858 8.117391 9.443322 7.187457 8.107150 39 H 6.780264 9.957579 11.188826 9.467425 10.414269 40 H 7.129247 9.171135 9.043691 9.033780 9.976904 41 H 4.917604 7.102727 6.743028 6.579479 7.510896 42 H 5.280174 6.503235 2.252745 3.356008 3.545011 43 H 4.721298 6.969846 3.798684 2.592770 2.713639 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350639 0.000000 9 N 8.191552 6.625320 6.143144 0.000000 10 N 15.696498 14.238041 13.665315 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825901 15.431807 12 C 1.320307 2.198976 1.342515 7.193062 14.599729 13 C 3.609721 2.430430 1.454067 4.890220 12.328693 14 C 4.486772 2.878890 2.439497 3.775193 11.375809 15 C 4.932718 3.739849 3.278190 3.614391 11.002053 16 C 5.573195 4.243741 4.211430 4.033159 11.154432 17 C 6.168676 5.200796 5.147009 4.821867 11.390850 18 C 6.430719 5.864774 5.509537 5.078115 11.243738 19 C 5.634047 5.317264 4.700945 5.040571 11.475563 20 C 4.720117 4.224981 3.485174 4.550520 11.526681 21 C 5.786136 4.343556 3.762440 2.408758 9.953245 22 C 7.089318 5.400169 5.043943 1.299907 8.874804 23 C 9.189628 7.251925 7.174478 2.307117 7.768513 24 C 9.305706 7.567689 7.248330 1.377382 6.864559 25 C 10.635749 8.980248 8.574612 2.458834 5.389677 26 C 11.809465 10.034738 9.735106 3.739936 4.831831 27 C 13.046368 11.337737 10.970637 4.878386 3.509033 28 C 13.225869 11.690131 11.177754 5.072475 2.596080 29 C 12.198212 10.808204 10.191516 4.224920 3.510808 30 C 10.868747 9.434250 8.851313 2.839351 4.834512 31 C 14.589286 13.099457 12.550519 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585222 16.197275 33 H 2.150605 3.226506 2.129980 7.328394 14.507498 34 H 5.889056 4.236630 4.478613 4.134665 11.247793 35 H 7.478853 6.949341 6.586814 5.461162 10.935034 36 H 6.036506 4.890837 4.041388 2.560450 9.708407 37 H 10.047037 8.027637 8.066677 3.349926 7.732124 38 H 11.843393 9.940609 9.777962 4.093624 5.635826 39 H 13.956265 12.175480 11.873770 5.844458 3.485907 40 H 12.524051 11.290506 10.572984 4.860218 3.488903 41 H 10.093046 8.809710 8.125846 2.463788 5.654391 42 H 3.931490 3.305208 2.068721 4.940663 12.118867 43 H 4.149095 2.781697 2.084865 5.093268 12.399470 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539608 0.000000 14 C 4.066082 3.617339 1.516419 0.000000 15 C 4.671302 4.121595 2.677689 1.553807 0.000000 16 C 5.078927 5.054086 3.893847 2.587367 1.485177 17 C 5.808369 5.750515 4.987135 3.821165 2.457697 18 C 6.371750 5.878844 5.296744 4.361470 2.818461 19 C 5.794111 4.924862 4.472266 3.852110 2.412328 20 C 4.845236 3.857218 3.147831 2.661543 1.475362 21 C 5.491026 4.794357 2.596850 1.472674 1.574181 22 C 6.620954 6.175788 3.877813 2.617460 2.674387 23 C 8.505674 8.401144 6.079048 4.784819 4.870538 24 C 8.805697 8.377606 6.027097 4.829426 4.734190 25 C 10.207653 9.648525 7.301616 6.183457 5.979955 26 C 11.287372 10.867160 8.477609 7.327521 7.201775 27 C 12.582121 12.060213 9.680618 8.578633 8.381682 28 C 12.898050 12.167753 9.858973 8.844914 8.526667 29 C 11.974378 11.100970 8.875788 7.931925 7.532304 30 C 10.607908 9.796107 7.549442 6.561448 6.196426 31 C 14.299096 13.507579 11.220238 10.243108 9.890459 32 H 1.080202 3.134259 4.461994 4.885008 5.445693 33 H 3.149835 1.080281 2.876450 4.058173 4.417561 34 H 5.159954 5.480418 4.171695 2.768436 2.226750 35 H 7.443097 6.928799 6.316727 5.341899 3.790607 36 H 5.964060 4.894530 2.761019 2.186140 2.209844 37 H 9.275513 9.323647 7.023605 5.725051 5.841754 38 H 11.207785 10.977103 8.574159 7.378745 7.371905 39 H 13.433100 12.999433 10.595659 9.473719 9.323115 40 H 12.410268 11.385759 9.264155 8.416730 7.935213 41 H 9.934300 8.985854 6.838299 5.935316 5.485113 42 H 4.143921 2.666089 1.087416 2.175393 2.895819 43 H 3.893041 3.176961 1.093744 2.118358 3.545271 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456649 0.000000 19 C 2.745523 2.359608 1.341825 0.000000 20 C 2.445112 2.738403 2.363621 1.328675 0.000000 21 C 2.636851 3.726715 4.044291 3.615655 2.649892 22 C 3.096324 4.133908 4.643024 4.572940 3.880846 23 C 4.720924 5.567114 6.299822 6.603918 6.139711 24 C 4.842352 5.577583 6.000033 6.180792 5.786193 25 C 6.106216 6.669320 6.902947 7.108113 6.858686 26 C 7.185513 7.738335 8.086051 8.398600 8.166598 27 C 8.395260 8.846012 9.060711 9.374262 9.232138 28 C 8.671380 9.023294 9.012037 9.237305 9.179308 29 C 7.811036 8.135637 7.976650 8.089793 8.045879 30 C 6.495185 6.917396 6.853966 6.941748 6.802564 31 C 10.040026 10.321417 10.227177 10.456869 10.465264 32 H 5.615921 6.274338 6.965833 6.538035 5.694178 33 H 5.520025 6.125445 6.004289 4.883095 3.866432 34 H 1.082884 2.109482 3.402504 3.827956 3.433445 35 H 3.300602 2.195940 1.088185 2.160659 3.330568 36 H 3.478976 4.380944 4.358144 3.684003 2.728033 37 H 5.538282 6.326265 7.149102 7.560668 7.142147 38 H 7.237726 7.865543 8.397128 8.771808 8.476613 39 H 9.262015 9.714896 10.001811 10.372011 10.229850 40 H 8.306325 8.542852 8.202795 8.235106 8.266118 41 H 5.936907 6.332966 6.118666 6.072838 5.935491 42 H 4.305257 5.242187 5.253398 4.230488 2.932725 43 H 4.676235 5.872494 6.281185 5.509595 4.187856 21 22 23 24 25 21 C 0.000000 22 C 1.477494 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863657 3.586778 2.540215 1.475023 0.000000 26 C 6.096927 4.721632 3.025057 2.507419 1.400788 27 C 7.281516 5.973484 4.408039 3.778604 2.421870 28 C 7.448667 6.305939 5.209624 4.268496 2.793599 29 C 6.486136 5.516515 4.953215 3.763931 2.421398 30 C 5.124808 4.130421 3.771731 2.484810 1.400264 31 C 8.829766 7.726980 6.623919 5.706901 4.232016 32 H 6.321315 7.339936 9.052550 9.476341 10.909279 33 H 4.999041 6.449831 8.782942 8.594965 9.769427 34 H 2.969141 3.077027 4.280088 4.703102 6.054327 35 H 4.841403 5.243144 6.652528 6.263894 6.981125 36 H 1.085548 2.129265 4.483624 3.906534 4.937321 37 H 4.931065 3.482313 1.080016 2.211308 2.944219 38 H 6.291827 4.839858 2.725630 2.734126 2.161297 39 H 8.227155 6.869151 5.071906 4.655411 3.406643 40 H 6.949118 6.155198 5.896383 4.634514 3.406246 41 H 4.466462 3.729731 4.035379 2.673208 2.145417 42 H 2.752655 4.145293 6.481074 6.199349 7.341280 43 H 3.076891 4.101360 6.080538 6.111875 7.380146 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398694 0.000000 30 C 2.414730 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438418 2.456758 3.724439 32 H 11.926651 13.249846 13.639922 12.770338 11.393003 33 H 11.046658 12.169613 12.156897 11.016213 9.767018 34 H 6.987826 8.268484 8.716449 7.998899 6.666689 35 H 8.113983 8.972635 8.842560 7.824534 6.827646 36 H 6.255943 7.319306 7.302880 6.216883 4.927167 37 H 2.915015 4.248633 5.283819 5.309239 4.310796 38 H 1.084743 2.134022 3.386477 3.873060 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874003 40 H 3.872664 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873315 3.395478 2.149288 1.083500 42 H 8.599452 9.712750 9.737398 8.652879 7.386942 43 H 8.469061 9.680960 9.932929 9.029760 7.719464 31 32 33 34 35 31 C 0.000000 32 H 15.055181 0.000000 33 H 13.448004 4.165316 0.000000 34 H 10.114901 5.563448 6.090478 0.000000 35 H 9.972563 8.010267 6.995489 4.185516 0.000000 36 H 8.621946 6.890963 4.865835 3.979691 5.081209 37 H 6.626591 9.742632 9.760773 4.969253 7.443530 38 H 4.587936 11.772313 11.255349 6.879575 8.490310 39 H 2.672046 14.060928 13.147945 9.054675 9.897694 40 H 2.673183 13.251755 11.202821 8.614144 7.985123 41 H 4.603186 10.767621 8.885544 6.259206 6.130182 42 H 11.044838 5.193444 2.568810 4.792211 6.214305 43 H 11.292331 4.797400 3.536047 4.764026 7.282512 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605403 2.255867 0.000000 39 H 8.318888 4.703391 2.462615 0.000000 40 H 6.540231 6.331020 4.957274 4.297940 0.000000 41 H 4.123426 4.781236 4.293426 4.957439 2.486199 42 H 2.492687 7.489867 8.827310 10.679780 8.921251 43 H 3.226473 6.963453 8.497764 10.548274 9.471209 41 42 43 41 H 0.000000 42 H 6.571097 0.000000 43 H 7.095893 1.782416 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): 0.3255857 0.0636694 0.0617261 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 2864.6305881044 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000073 0.000050 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 83. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2078 304. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1772. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1795 1303. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 4 cycles NFock= 4 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 0.000001676 -0.000000551 -0.000000199 2 9 -0.000000889 -0.000002267 0.000000339 3 9 -0.000002125 0.000001290 -0.000000070 4 8 0.000001259 0.000000645 -0.000000380 5 1 0.000001162 0.000000892 -0.000000052 6 7 -0.000000471 0.000002365 -0.000000433 7 7 0.000000535 0.000001847 -0.000000240 8 7 -0.000000142 0.000002005 -0.000000339 9 7 0.000000036 -0.000000155 0.000000258 10 7 -0.000000371 -0.000002021 0.000000527 11 6 0.000000288 0.000002177 -0.000000365 12 6 -0.000000787 0.000002511 -0.000000418 13 6 0.000000116 0.000002092 -0.000000250 14 6 0.000000093 0.000001026 -0.000000241 15 6 -0.000000660 0.000000541 -0.000000054 16 6 -0.000000011 -0.000000718 0.000000239 17 6 -0.000000693 -0.000001843 0.000000419 18 6 -0.000001945 -0.000000737 0.000000127 19 6 -0.000001578 -0.000000716 0.000000265 20 6 -0.000001565 0.000000599 -0.000000151 21 6 -0.000000116 0.000000814 -0.000000277 22 6 0.000000570 -0.000000085 0.000000056 23 6 0.000001796 -0.000000796 0.000000199 24 6 0.000000877 -0.000000562 0.000000089 25 6 0.000000662 -0.000000981 0.000000050 26 6 0.000001391 -0.000001437 0.000000022 27 6 0.000001024 -0.000001722 0.000000271 28 6 0.000000110 -0.000001475 0.000000407 29 6 -0.000000497 -0.000001131 0.000000263 30 6 -0.000000282 -0.000000987 0.000000131 31 6 0.000000116 -0.000002037 -0.000000071 32 1 0.000000651 0.000001787 -0.000000273 33 1 -0.000001405 0.000002843 -0.000000386 34 1 0.000000520 -0.000000778 0.000000103 35 1 -0.000002474 -0.000001705 0.000000522 36 1 -0.000000616 0.000001003 -0.000000115 37 1 0.000002287 -0.000001361 0.000000060 38 1 0.000002000 -0.000001577 0.000000153 39 1 0.000001593 -0.000002106 0.000000247 40 1 -0.000001228 -0.000000994 0.000000224 41 1 -0.000000809 -0.000000487 0.000000173 42 1 -0.000000708 0.000002266 -0.000000355 43 1 0.000000608 0.000002526 -0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002843 RMS 0.000001108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000458 RMS 0.000000098 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= -5.00D-12 DEPred=-2.71D-11 R= 1.85D-01 Trust test= 1.85D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52126 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.28275410D-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: 0.42942 0.57058 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 0.00000 -0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 0.00000 0.00000 -0.00000 0.00000 2.53227 R4 2.55193 -0.00000 -0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 -0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 0.00000 2.49502 R9 2.55234 -0.00000 -0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 -0.00000 0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 0.00000 -0.00000 0.00000 2.74779 R13 2.45647 0.00000 -0.00000 0.00000 -0.00000 2.45647 R14 2.60287 -0.00000 -0.00000 -0.00000 -0.00000 2.60287 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 -0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 -0.00000 -0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 -0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 -0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 0.00000 -0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 -0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 -0.00000 -0.00000 0.00000 0.00000 2.80658 R24 2.78803 -0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 -0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 -0.00000 -0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 -0.00000 -0.00000 0.00000 -0.00000 2.04635 R28 2.75267 0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 0.00000 -0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 -0.00000 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0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 -0.00000 0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 -0.00000 0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.303396D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582844 5.331219 7.264130 2 9 0 -1.125988 7.964987 3.820192 3 9 0 3.877132 9.621365 3.832075 4 8 0 3.100033 5.639934 4.899416 5 1 0 3.275054 5.388969 3.970577 6 7 0 5.296564 7.400534 0.961302 7 7 0 4.416023 5.999719 2.488762 8 7 0 4.967718 7.072033 3.097039 9 7 0 2.037238 7.549118 8.475042 10 7 0 -0.334674 9.377290 15.478936 11 6 0 4.635395 6.244773 1.209167 12 6 0 5.483610 7.895687 2.170867 13 6 0 4.926127 7.189491 4.545758 14 6 0 3.519071 6.945280 5.055738 15 6 0 2.407032 8.020755 4.910691 16 6 0 1.047494 7.532821 4.565257 17 6 0 0.103329 8.392360 4.139239 18 6 0 0.339791 9.824230 4.264383 19 6 0 1.628902 10.191370 4.201983 20 6 0 2.656152 9.361257 4.347051 21 6 0 3.043491 7.598256 6.287085 22 6 0 2.260629 6.935975 7.350805 23 6 0 0.956753 5.544723 8.846180 24 6 0 1.298757 6.773337 9.341062 25 6 0 0.947359 7.316159 10.666790 26 6 0 0.338717 6.517171 11.643203 27 6 0 0.005286 7.042948 12.881131 28 6 0 0.283827 8.385906 13.160695 29 6 0 0.896899 9.192548 12.196426 30 6 0 1.224953 8.656955 10.959955 31 6 0 -0.058784 8.935551 14.445044 32 1 0 4.306299 5.565825 0.436146 33 1 0 5.967376 8.828033 2.423274 34 1 0 0.817122 6.480113 4.671898 35 1 0 -0.478051 10.459521 4.598579 36 1 0 3.666282 8.391681 6.688362 37 1 0 0.375559 4.764137 9.314510 38 1 0 0.129998 5.471815 11.442370 39 1 0 -0.464785 6.421777 13.635148 40 1 0 1.110911 10.231572 12.420679 41 1 0 1.699838 9.271332 10.204311 42 1 0 5.297160 8.175365 4.815682 43 1 0 5.570557 6.422108 4.984060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112261 0.000000 3 F 5.953831 5.270193 0.000000 4 O 2.826488 4.942656 4.194627 0.000000 5 H 3.703296 5.101730 4.277249 0.977936 0.000000 6 N 7.602593 7.052732 3.897207 4.840786 4.145918 7 N 5.592668 6.029002 3.900156 2.769933 1.967385 8 N 5.643796 6.201093 2.868580 2.964408 2.541826 9 N 2.567461 5.643277 5.407084 4.190419 5.146711 10 N 9.355779 11.770603 12.387423 11.734193 12.703510 11 C 6.842165 6.555160 4.342348 4.042414 3.195045 12 C 6.908965 6.812625 2.884155 4.267885 3.794774 13 C 4.692574 6.144585 2.742945 2.420913 2.509732 14 C 3.351292 4.913547 2.964286 1.379840 1.912909 15 C 3.667637 3.697909 2.426223 2.479654 2.926359 16 C 3.523856 2.337929 3.592551 2.812045 3.148296 17 C 4.617844 1.340022 3.980752 4.139317 4.371343 18 C 5.543537 2.408858 3.569429 5.052775 5.326690 19 C 5.744556 3.562578 2.348675 4.833860 5.081970 20 C 5.089453 4.065923 1.350425 3.788189 4.037801 21 C 2.868373 4.858457 3.288616 2.400801 3.209483 22 C 1.744174 4.999327 4.712309 2.897175 3.853339 23 C 1.714776 5.954498 7.091464 4.492177 5.400952 24 C 2.544416 6.146497 6.716265 4.925181 5.887642 25 C 3.990228 7.183011 7.785298 6.380151 7.346529 26 C 4.704319 8.089563 9.119765 7.339827 8.292412 27 C 6.080248 9.177721 10.174715 8.674888 9.634574 28 C 6.766686 9.455673 10.072802 9.149869 10.118663 29 C 6.301422 8.704038 8.889771 8.409590 9.369494 30 C 4.984749 7.548639 7.666212 7.024846 7.983361 31 C 8.200712 10.722332 11.340056 10.581031 11.550202 32 H 7.354836 6.835019 5.306970 4.623998 3.686048 33 H 7.408489 7.280936 2.642578 4.951455 4.633563 34 H 2.936997 2.589582 4.465023 2.443224 2.779186 35 H 6.136117 2.692287 4.500850 6.010126 6.339612 36 H 3.746818 5.601278 3.116882 3.330628 4.068869 37 H 2.446054 6.533576 8.118544 5.261447 6.111882 38 H 4.425858 8.117327 9.443323 7.187462 8.107153 39 H 6.780264 9.957512 11.188826 9.467429 10.414270 40 H 7.129248 9.171124 9.043696 9.033778 9.976901 41 H 4.917605 7.102732 6.743035 6.579476 7.510891 42 H 5.280170 6.503236 2.252749 3.356008 3.545013 43 H 4.721293 6.969847 3.798685 2.592769 2.713643 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191555 6.625315 6.143145 0.000000 10 N 15.696500 14.238038 13.665319 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825898 15.431804 12 C 1.320307 2.198976 1.342515 7.193067 14.599735 13 C 3.609721 2.430431 1.454067 4.890223 12.328701 14 C 4.486775 2.878885 2.439497 3.775193 11.375811 15 C 4.932722 3.739836 3.278188 3.614386 11.002043 16 C 5.573203 4.243728 4.211430 4.033147 11.154409 17 C 6.168686 5.200782 5.147010 4.821851 11.390815 18 C 6.430727 5.864758 5.509536 5.078101 11.243703 19 C 5.634050 5.317246 4.700942 5.040563 11.475541 20 C 4.720117 4.224963 3.485170 4.550517 11.526672 21 C 5.786138 4.343549 3.762439 2.408758 9.953245 22 C 7.089321 5.400163 5.043943 1.299907 8.874803 23 C 9.189630 7.251919 7.174477 2.307117 7.768514 24 C 9.305709 7.567684 7.248331 1.377382 6.864559 25 C 10.635751 8.980244 8.574614 2.458834 5.389677 26 C 11.809470 10.034738 9.735113 3.739937 4.831830 27 C 13.046372 11.337736 10.970644 4.878387 3.509033 28 C 13.225871 11.690127 11.177757 5.072475 2.596080 29 C 12.198212 10.808197 10.191515 4.224918 3.510808 30 C 10.868747 9.434243 8.851311 2.839349 4.834513 31 C 14.589288 13.099454 12.550523 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585216 16.197266 33 H 2.150605 3.226506 2.129980 7.328404 14.507509 34 H 5.889066 4.236620 4.478615 4.134653 11.247771 35 H 7.478862 6.949326 6.586813 5.461144 10.934988 36 H 6.036507 4.890832 4.041387 2.560453 9.708412 37 H 10.047038 8.027630 8.066674 3.349926 7.732125 38 H 11.843401 9.940613 9.777973 4.093627 5.635825 39 H 13.956270 12.175481 11.873780 5.844460 3.485906 40 H 12.524049 11.290497 10.572980 4.860215 3.488904 41 H 10.093044 8.809700 8.125839 2.463784 5.654391 42 H 3.931490 3.305207 2.068721 4.940667 12.118876 43 H 4.149093 2.781704 2.084866 5.093274 12.399487 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539608 0.000000 14 C 4.066079 3.617343 1.516418 0.000000 15 C 4.671295 4.121603 2.677688 1.553807 0.000000 16 C 5.078922 5.054098 3.893848 2.587367 1.485177 17 C 5.808362 5.750530 4.987136 3.821165 2.457697 18 C 6.371741 5.878858 5.296744 4.361470 2.818461 19 C 5.794098 4.924872 4.472264 3.852108 2.412327 20 C 4.845223 3.857225 3.147830 2.661543 1.475362 21 C 5.491022 4.794361 2.596849 1.472674 1.574181 22 C 6.620951 6.175792 3.877813 2.617459 2.674386 23 C 8.505671 8.401146 6.079047 4.784817 4.870536 24 C 8.805694 8.377610 6.027100 4.829426 4.734185 25 C 10.207650 9.648530 7.301621 6.183458 5.979948 26 C 11.287371 10.867169 8.477621 7.327524 7.201764 27 C 12.582120 12.060222 9.680630 8.578636 8.381671 28 C 12.898047 12.167759 9.858980 8.844915 8.526658 29 C 11.974372 11.100973 8.875789 7.931924 7.532299 30 C 10.607903 9.796109 7.549441 6.561447 6.196423 31 C 14.299092 13.507585 11.220246 10.243109 9.890449 32 H 1.080202 3.134259 4.461994 4.885004 5.445682 33 H 3.149835 1.080281 2.876449 4.058180 4.417577 34 H 5.159952 5.480430 4.171696 2.768436 2.226750 35 H 7.443088 6.928812 6.316726 5.341898 3.790607 36 H 5.964057 4.894533 2.761019 2.186140 2.209844 37 H 9.275509 9.323648 7.023603 5.725049 5.841752 38 H 11.207788 10.977116 8.574177 7.378751 7.371893 39 H 13.433100 12.999444 10.595675 9.473723 9.323101 40 H 12.410260 11.385759 9.264152 8.416728 7.935210 41 H 9.934293 8.985853 6.838291 5.935312 5.485114 42 H 4.143920 2.666089 1.087416 2.175393 2.895819 43 H 3.893044 3.176956 1.093744 2.118358 3.545271 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456650 0.000000 19 C 2.745521 2.359607 1.341824 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636850 3.726713 4.044289 3.615654 2.649893 22 C 3.096320 4.133903 4.643020 4.572938 3.880846 23 C 4.720917 5.567105 6.299816 6.603914 6.139710 24 C 4.842340 5.577565 6.000019 6.180783 5.786190 25 C 6.106199 6.669296 6.902925 7.108099 6.858680 26 C 7.185487 7.738295 8.086013 8.398575 8.166588 27 C 8.395233 8.845971 9.060671 9.374237 9.232127 28 C 8.671360 9.023263 9.012007 9.237286 9.179300 29 C 7.811025 8.135620 7.976634 8.089783 8.045876 30 C 6.495177 6.917384 6.853956 6.941742 6.802563 31 C 10.040004 10.321383 10.227143 10.456848 10.465255 32 H 5.615910 6.274325 6.965817 6.538016 5.694161 33 H 5.520046 6.125471 6.004316 4.883119 3.866452 34 H 1.082884 2.109482 3.402504 3.827955 3.433445 35 H 3.300602 2.195940 1.088186 2.160659 3.330568 36 H 3.478975 4.380943 4.358143 3.684003 2.728035 37 H 5.538276 6.326257 7.149097 7.560665 7.142146 38 H 7.237694 7.865494 8.397084 8.771779 8.476600 39 H 9.261982 9.714846 10.001763 10.371980 10.229835 40 H 8.306319 8.542843 8.202787 8.235102 8.266117 41 H 5.936910 6.332971 6.118673 6.072845 5.935496 42 H 4.305257 5.242188 5.253398 4.230487 2.932724 43 H 4.676236 5.872494 6.281185 5.509594 4.187855 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540215 1.475023 0.000000 26 C 6.096929 4.721633 3.025056 2.507419 1.400788 27 C 7.281518 5.973485 4.408038 3.778604 2.421870 28 C 7.448668 6.305939 5.209625 4.268496 2.793599 29 C 6.486134 5.516514 4.953217 3.763931 2.421398 30 C 5.124806 4.130419 3.771732 2.484810 1.400264 31 C 8.829766 7.726979 6.623919 5.706901 4.232016 32 H 6.321309 7.339931 9.052545 9.476335 10.909272 33 H 4.999049 6.449838 8.782948 8.594973 9.769436 34 H 2.969140 3.077022 4.280079 4.703088 6.054309 35 H 4.841400 5.243138 6.652520 6.263876 6.981096 36 H 1.085548 2.129265 4.483625 3.906536 4.937325 37 H 4.931064 3.482313 1.080016 2.211308 2.944220 38 H 6.291832 4.839861 2.725627 2.734127 2.161297 39 H 8.227158 6.869152 5.071904 4.655411 3.406643 40 H 6.949115 6.155196 5.896385 4.634514 3.406246 41 H 4.466458 3.729729 4.035382 2.673208 2.145417 42 H 2.752654 4.145293 6.481073 6.199352 7.341285 43 H 3.076891 4.101361 6.080539 6.111882 7.380156 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398694 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438418 2.456758 3.724439 32 H 11.926646 13.249840 13.639915 12.770329 11.392995 33 H 11.046672 12.169627 12.156908 11.016220 9.767024 34 H 6.987799 8.268456 8.716428 7.998887 6.666680 35 H 8.113936 8.972584 8.842520 7.824512 6.827633 36 H 6.255950 7.319314 7.302884 6.216883 4.927165 37 H 2.915012 4.248632 5.283821 5.309243 4.310799 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874003 40 H 3.872664 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083499 42 H 8.599465 9.712763 9.737405 8.652880 7.386940 43 H 8.469083 9.680982 9.932943 9.029764 7.719464 31 32 33 34 35 31 C 0.000000 32 H 15.055173 0.000000 33 H 13.448015 4.165316 0.000000 34 H 10.114878 5.563441 6.090497 0.000000 35 H 9.972519 8.010251 6.995516 4.185516 0.000000 36 H 8.621950 6.890958 4.865842 3.979690 5.081206 37 H 6.626592 9.742626 9.760778 4.969245 7.443524 38 H 4.587936 11.772310 11.255366 6.879541 8.490254 39 H 2.672046 14.060923 13.147961 9.054642 9.897633 40 H 2.673183 13.251745 11.202825 8.614138 7.985112 41 H 4.603185 10.767612 8.885546 6.259208 6.130190 42 H 11.044846 5.193443 2.568809 4.792211 6.214303 43 H 11.292346 4.797405 3.536038 4.764026 7.282511 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605415 2.255858 0.000000 39 H 8.318898 4.703388 2.462615 0.000000 40 H 6.540227 6.331024 4.957274 4.297940 0.000000 41 H 4.123419 4.781240 4.293426 4.957439 2.486199 42 H 2.492687 7.489865 8.827328 10.679797 8.921247 43 H 3.226473 6.963452 8.497793 10.548302 9.471207 41 42 43 41 H 0.000000 42 H 6.571087 0.000000 43 H 7.095883 1.782416 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): 0.3255866 0.0636694 0.0617262 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 2864.6313389766 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000042 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1504. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2852 1710. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1504. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2691 2494. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001665 -0.000000344 0.000000025 2 9 -0.000000583 -0.000002204 0.000000408 3 9 -0.000001780 0.000001350 -0.000000130 4 8 0.000001172 0.000000757 -0.000000198 5 1 0.000001214 0.000000908 -0.000000206 6 7 -0.000000632 0.000002438 -0.000000395 7 7 0.000000699 0.000001782 -0.000000354 8 7 -0.000000109 0.000002143 -0.000000321 9 7 0.000000307 -0.000000085 -0.000000033 10 7 -0.000000253 -0.000002094 0.000000409 11 6 0.000000306 0.000001970 -0.000000404 12 6 -0.000000763 0.000002540 -0.000000362 13 6 0.000000011 0.000002068 -0.000000340 14 6 0.000000216 0.000000942 -0.000000169 15 6 -0.000000585 0.000000262 0.000000067 16 6 -0.000000274 -0.000000680 0.000000105 17 6 -0.000000847 -0.000001370 0.000000249 18 6 -0.000001996 -0.000001187 0.000000312 19 6 -0.000002227 -0.000000307 0.000000191 20 6 -0.000001484 0.000000442 0.000000002 21 6 -0.000000082 0.000000670 -0.000000112 22 6 0.000000461 -0.000000024 -0.000000120 23 6 0.000001642 -0.000000987 0.000000018 24 6 0.000000838 -0.000000781 0.000000104 25 6 0.000000640 -0.000001002 0.000000114 26 6 0.000001262 -0.000001527 0.000000334 27 6 0.000001163 -0.000001513 0.000000327 28 6 0.000000138 -0.000001519 0.000000388 29 6 -0.000000666 -0.000001236 0.000000405 30 6 -0.000000303 -0.000000673 0.000000241 31 6 0.000000029 -0.000002051 -0.000000134 32 1 0.000000692 0.000001760 -0.000000311 33 1 -0.000001419 0.000002882 -0.000000392 34 1 0.000000532 -0.000000840 0.000000116 35 1 -0.000002279 -0.000001807 0.000000398 36 1 -0.000000582 0.000001066 -0.000000135 37 1 0.000002278 -0.000001360 0.000000108 38 1 0.000002078 -0.000001642 0.000000145 39 1 0.000001695 -0.000002122 0.000000210 40 1 -0.000001262 -0.000001008 0.000000164 41 1 -0.000000832 -0.000000442 0.000000067 42 1 -0.000000680 0.000002311 -0.000000346 43 1 0.000000600 0.000002515 -0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002882 RMS 0.000001107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000450 RMS 0.000000064 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= 1.96D-11 DEPred=-3.30D-11 R=-5.92D-01 Trust test=-5.92D-01 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-6.82474397D-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: 0.55549 0.44451 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 3.29601 -0.00000 -0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 -0.00000 0.00000 0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60752 -0.00000 -0.00000 0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 -0.00000 0.00000 0.00000 2.49502 R9 2.55234 0.00000 0.00000 -0.00000 0.00000 2.55234 R10 2.49668 0.00000 -0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 -0.00000 0.00000 2.53699 R12 2.74779 0.00000 -0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60287 0.00000 0.00000 -0.00000 0.00000 2.60287 R15 2.18766 0.00000 -0.00000 0.00000 0.00000 2.18766 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R18 2.86562 0.00000 0.00000 -0.00000 0.00000 2.86562 R19 2.05492 -0.00000 -0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 -0.00000 0.00000 -0.00000 0.00000 2.93627 R22 2.78295 0.00000 -0.00000 0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 -0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 0.00000 -0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 -0.00000 0.00000 2.97477 R26 2.54359 -0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 -0.00000 -0.00000 0.00000 -0.00000 2.75267 R29 2.53568 -0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 -0.00000 -0.00000 0.00000 0.00000 2.05637 R31 2.51083 0.00000 0.00000 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-0.00000 -0.00000 -0.00133 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 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=-1.331481D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582835 5.331223 7.264127 2 9 0 -1.125985 7.964995 3.820184 3 9 0 3.877137 9.621365 3.832080 4 8 0 3.100028 5.639935 4.899416 5 1 0 3.275052 5.388969 3.970577 6 7 0 5.296565 7.400531 0.961304 7 7 0 4.416025 5.999715 2.488764 8 7 0 4.967718 7.072029 3.097042 9 7 0 2.037236 7.549118 8.475042 10 7 0 -0.334668 9.377285 15.478940 11 6 0 4.635398 6.244769 1.209169 12 6 0 5.483610 7.895685 2.170869 13 6 0 4.926126 7.189488 4.545760 14 6 0 3.519069 6.945280 5.055739 15 6 0 2.407032 8.020757 4.910690 16 6 0 1.047494 7.532825 4.565254 17 6 0 0.103332 8.392366 4.139234 18 6 0 0.339796 9.824236 4.264378 19 6 0 1.628908 10.191374 4.201980 20 6 0 2.656156 9.361258 4.347052 21 6 0 3.043489 7.598257 6.287085 22 6 0 2.260625 6.935976 7.350804 23 6 0 0.956746 5.544726 8.846177 24 6 0 1.298753 6.773338 9.341061 25 6 0 0.947357 7.316159 10.666790 26 6 0 0.338733 6.517166 11.643209 27 6 0 0.005303 7.042942 12.881139 28 6 0 0.283829 8.385903 13.160697 29 6 0 0.896885 9.192551 12.196422 30 6 0 1.224937 8.656959 10.959950 31 6 0 -0.058780 8.935547 14.445046 32 1 0 4.306303 5.565820 0.436148 33 1 0 5.967374 8.828031 2.423276 34 1 0 0.817120 6.480118 4.671895 35 1 0 -0.478046 10.459529 4.598571 36 1 0 3.666280 8.391680 6.688363 37 1 0 0.375548 4.764142 9.314506 38 1 0 0.130027 5.471806 11.442380 39 1 0 -0.464754 6.421766 13.635160 40 1 0 1.110885 10.231578 12.420671 41 1 0 1.699809 9.271340 10.204301 42 1 0 5.297161 8.175361 4.815685 43 1 0 5.570554 6.422103 4.984063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112261 0.000000 3 F 5.953830 5.270193 0.000000 4 O 2.826488 4.942655 4.194627 0.000000 5 H 3.703296 5.101731 4.277250 0.977936 0.000000 6 N 7.602592 7.052727 3.897208 4.840785 4.145917 7 N 5.592668 6.029004 3.900160 2.769934 1.967385 8 N 5.643796 6.201092 2.868582 2.964408 2.541825 9 N 2.567461 5.643282 5.407082 4.190419 5.146711 10 N 9.355779 11.770613 12.387422 11.734192 12.703510 11 C 6.842165 6.555159 4.342352 4.042413 3.195045 12 C 6.908963 6.812620 2.884154 4.267884 3.794773 13 C 4.692575 6.144585 2.742944 2.420913 2.509731 14 C 3.351292 4.913547 2.964285 1.379839 1.912910 15 C 3.667637 3.697909 2.426222 2.479654 2.926360 16 C 3.523855 2.337929 3.592552 2.812045 3.148297 17 C 4.617844 1.340022 3.980753 4.139316 4.371344 18 C 5.543537 2.408858 3.569429 5.052774 5.326691 19 C 5.744557 3.562578 2.348675 4.833861 5.081971 20 C 5.089453 4.065923 1.350425 3.788189 4.037802 21 C 2.868373 4.858458 3.288615 2.400801 3.209483 22 C 1.744174 4.999329 4.712308 2.897175 3.853340 23 C 1.714776 5.954501 7.091463 4.492177 5.400952 24 C 2.544416 6.146502 6.716264 4.925181 5.887642 25 C 3.990228 7.183019 7.785297 6.380151 7.346529 26 C 4.704319 8.089582 9.119764 7.339825 8.292411 27 C 6.080248 9.177739 10.174715 8.674886 9.634572 28 C 6.766685 9.455682 10.072801 9.149868 10.118662 29 C 6.301422 8.704037 8.889770 8.409591 9.369495 30 C 4.984749 7.548636 7.666210 7.024847 7.983362 31 C 8.200711 10.722341 11.340055 10.581030 11.550202 32 H 7.354836 6.835020 5.306975 4.623998 3.686048 33 H 7.408487 7.280929 2.642573 4.951454 4.633561 34 H 2.936996 2.589581 4.465023 2.443224 2.779187 35 H 6.136117 2.692287 4.500850 6.010125 6.339613 36 H 3.746818 5.601279 3.116880 3.330627 4.068869 37 H 2.446054 6.533578 8.118543 5.261448 6.111883 38 H 4.425858 8.117354 9.443323 7.187458 8.107150 39 H 6.780264 9.957537 11.188827 9.467426 10.414268 40 H 7.129247 9.171116 9.043695 9.033779 9.976902 41 H 4.917604 7.102718 6.743032 6.579478 7.510893 42 H 5.280171 6.503236 2.252748 3.356008 3.545012 43 H 4.721293 6.969847 3.798684 2.592769 2.713641 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191554 6.625316 6.143144 0.000000 10 N 15.696499 14.238038 13.665317 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825898 15.431804 12 C 1.320307 2.198976 1.342515 7.193065 14.599734 13 C 3.609721 2.430431 1.454067 4.890222 12.328699 14 C 4.486774 2.878886 2.439497 3.775193 11.375810 15 C 4.932720 3.739838 3.278188 3.614388 11.002045 16 C 5.573201 4.243730 4.211430 4.033150 11.154413 17 C 6.168683 5.200784 5.147009 4.821855 11.390823 18 C 6.430723 5.864760 5.509535 5.078105 11.243712 19 C 5.634048 5.317249 4.700942 5.040566 11.475547 20 C 4.720116 4.224967 3.485170 4.550518 11.526674 21 C 5.786138 4.343551 3.762439 2.408758 9.953245 22 C 7.089320 5.400164 5.043943 1.299907 8.874803 23 C 9.189629 7.251920 7.174477 2.307117 7.768513 24 C 9.305708 7.567685 7.248331 1.377382 6.864558 25 C 10.635750 8.980245 8.574613 2.458834 5.389677 26 C 11.809468 10.034737 9.735110 3.739936 4.831830 27 C 13.046370 11.337735 10.970641 4.878386 3.509033 28 C 13.225871 11.690128 11.177756 5.072475 2.596079 29 C 12.198213 10.808200 10.191517 4.224919 3.510808 30 C 10.868748 9.434245 8.851313 2.839350 4.834512 31 C 14.589287 13.099454 12.550522 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585217 16.197267 33 H 2.150605 3.226506 2.129980 7.328401 14.507507 34 H 5.889064 4.236622 4.478614 4.134655 11.247774 35 H 7.478858 6.949328 6.586812 5.461150 10.935000 36 H 6.036506 4.890833 4.041387 2.560452 9.708411 37 H 10.047037 8.027631 8.066674 3.349926 7.732124 38 H 11.843397 9.940609 9.777967 4.093625 5.635825 39 H 13.956268 12.175479 11.873775 5.844459 3.485906 40 H 12.524050 11.290501 10.572983 4.860217 3.488903 41 H 10.093046 8.809704 8.125844 2.463786 5.654390 42 H 3.931490 3.305207 2.068721 4.940666 12.118875 43 H 4.149094 2.781702 2.084865 5.093273 12.399483 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539608 0.000000 14 C 4.066080 3.617342 1.516418 0.000000 15 C 4.671296 4.121600 2.677688 1.553807 0.000000 16 C 5.078923 5.054095 3.893847 2.587367 1.485176 17 C 5.808363 5.750525 4.987135 3.821165 2.457697 18 C 6.371741 5.878853 5.296744 4.361470 2.818461 19 C 5.794100 4.924868 4.472265 3.852109 2.412327 20 C 4.845225 3.857223 3.147830 2.661542 1.475362 21 C 5.491023 4.794359 2.596849 1.472674 1.574181 22 C 6.620951 6.175791 3.877813 2.617459 2.674386 23 C 8.505671 8.401145 6.079047 4.784817 4.870536 24 C 8.805694 8.377609 6.027099 4.829426 4.734187 25 C 10.207650 9.648529 7.301620 6.183458 5.979950 26 C 11.287370 10.867166 8.477616 7.327523 7.201768 27 C 12.582119 12.060219 9.680625 8.578635 8.381675 28 C 12.898047 12.167758 9.858979 8.844915 8.526660 29 C 11.974374 11.100973 8.875792 7.931925 7.532299 30 C 10.607904 9.796110 7.549444 6.561448 6.196422 31 C 14.299093 13.507584 11.220245 10.243108 9.890451 32 H 1.080202 3.134259 4.461994 4.885004 5.445684 33 H 3.149835 1.080281 2.876449 4.058178 4.417573 34 H 5.159952 5.480427 4.171695 2.768436 2.226750 35 H 7.443088 6.928808 6.316726 5.341898 3.790607 36 H 5.964058 4.894532 2.761019 2.186140 2.209844 37 H 9.275509 9.323648 7.023603 5.725049 5.841752 38 H 11.207785 10.977110 8.574168 7.378748 7.371898 39 H 13.433099 12.999440 10.595668 9.473721 9.323106 40 H 12.410263 11.385761 9.264157 8.416730 7.935209 41 H 9.934295 8.985856 6.838298 5.935315 5.485111 42 H 4.143920 2.666089 1.087416 2.175393 2.895819 43 H 3.893043 3.176957 1.093744 2.118358 3.545271 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456650 0.000000 19 C 2.745522 2.359608 1.341825 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636850 3.726714 4.044290 3.615654 2.649892 22 C 3.096321 4.133904 4.643022 4.572939 3.880846 23 C 4.720919 5.567107 6.299819 6.603916 6.139711 24 C 4.842343 5.577570 6.000024 6.180786 5.786191 25 C 6.106203 6.669302 6.902931 7.108104 6.858682 26 C 7.185496 7.738309 8.086029 8.398586 8.166592 27 C 8.395241 8.845985 9.060687 9.374247 9.232132 28 C 8.671364 9.023271 9.012015 9.237292 9.179302 29 C 7.811024 8.135619 7.976634 8.089784 8.045876 30 C 6.495175 6.917382 6.853954 6.941741 6.802562 31 C 10.040008 10.321390 10.227152 10.456854 10.465257 32 H 5.615912 6.274326 6.965818 6.538018 5.694164 33 H 5.520040 6.125463 6.004308 4.883112 3.866446 34 H 1.082884 2.109482 3.402504 3.827955 3.433445 35 H 3.300602 2.195940 1.088186 2.160659 3.330568 36 H 3.478975 4.380943 4.358144 3.684004 2.728034 37 H 5.538277 6.326259 7.149099 7.560666 7.142147 38 H 7.237707 7.865515 8.397104 8.771793 8.476606 39 H 9.261994 9.714865 10.001783 10.371993 10.229841 40 H 8.306314 8.542837 8.202782 8.235098 8.266115 41 H 5.936902 6.332960 6.118662 6.072837 5.935492 42 H 4.305257 5.242188 5.253398 4.230487 2.932725 43 H 4.676235 5.872494 6.281185 5.509594 4.187855 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540215 1.475022 0.000000 26 C 6.096928 4.721633 3.025056 2.507419 1.400788 27 C 7.281517 5.973485 4.408039 3.778604 2.421870 28 C 7.448668 6.305939 5.209624 4.268496 2.793599 29 C 6.486135 5.516515 4.953216 3.763931 2.421398 30 C 5.124807 4.130420 3.771731 2.484810 1.400264 31 C 8.829765 7.726979 6.623918 5.706901 4.232015 32 H 6.321310 7.339932 9.052545 9.476336 10.909273 33 H 4.999046 6.449836 8.782946 8.594971 9.769434 34 H 2.969140 3.077022 4.280080 4.703091 6.054312 35 H 4.841401 5.243141 6.652524 6.263883 6.981105 36 H 1.085548 2.129265 4.483625 3.906536 4.937324 37 H 4.931064 3.482313 1.080016 2.211308 2.944219 38 H 6.291830 4.839859 2.725628 2.734126 2.161297 39 H 8.227157 6.869151 5.071905 4.655411 3.406643 40 H 6.949117 6.155197 5.896384 4.634514 3.406246 41 H 4.466461 3.729730 4.035380 2.673208 2.145417 42 H 2.752654 4.145293 6.481073 6.199352 7.341284 43 H 3.076891 4.101361 6.080538 6.111880 7.380154 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455986 1.438417 2.456758 3.724438 32 H 11.926647 13.249841 13.639916 12.770331 11.392997 33 H 11.046667 12.169622 12.156905 11.016220 9.767024 34 H 6.987807 8.268464 8.716431 7.998885 6.666678 35 H 8.113956 8.972603 8.842532 7.824513 6.827631 36 H 6.255947 7.319311 7.302884 6.216885 4.927168 37 H 2.915014 4.248632 5.283819 5.309240 4.310797 38 H 1.084743 2.134022 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874003 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083500 42 H 8.599460 9.712758 9.737404 8.652883 7.386944 43 H 8.469074 9.680974 9.932941 9.029767 7.719469 31 32 33 34 35 31 C 0.000000 32 H 15.055174 0.000000 33 H 13.448013 4.165316 0.000000 34 H 10.114882 5.563442 6.090492 0.000000 35 H 9.972531 8.010253 6.995508 4.185516 0.000000 36 H 8.621949 6.890959 4.865840 3.979690 5.081207 37 H 6.626591 9.742627 9.760777 4.969245 7.443527 38 H 4.587936 11.772310 11.255358 6.879554 8.490280 39 H 2.672045 14.060923 13.147955 9.054653 9.897658 40 H 2.673183 13.251747 11.202827 8.614133 7.985106 41 H 4.603185 10.767614 8.885549 6.259200 6.130176 42 H 11.044845 5.193443 2.568809 4.792211 6.214304 43 H 11.292343 4.797404 3.536040 4.764026 7.282511 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605409 2.255863 0.000000 39 H 8.318894 4.703390 2.462615 0.000000 40 H 6.540231 6.331022 4.957273 4.297940 0.000000 41 H 4.123425 4.781238 4.293426 4.957438 2.486199 42 H 2.492687 7.489865 8.827319 10.679790 8.921253 43 H 3.226474 6.963452 8.497780 10.548290 9.471214 41 42 43 41 H 0.000000 42 H 6.571096 0.000000 43 H 7.095894 1.782416 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): 0.3255864 0.0636694 0.0617262 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 2864.6312581313 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000017 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2145. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2516 1768. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2145. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2865 555. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001660 -0.000000517 -0.000000016 2 9 -0.000000700 -0.000002218 0.000000405 3 9 -0.000001884 0.000001314 -0.000000129 4 8 0.000001196 0.000000715 -0.000000224 5 1 0.000001191 0.000000920 -0.000000188 6 7 -0.000000600 0.000002438 -0.000000358 7 7 0.000000612 0.000001829 -0.000000321 8 7 -0.000000075 0.000002147 -0.000000362 9 7 0.000000141 -0.000000152 0.000000087 10 7 -0.000000295 -0.000002077 0.000000410 11 6 0.000000294 0.000002013 -0.000000435 12 6 -0.000000718 0.000002488 -0.000000378 13 6 0.000000011 0.000002072 -0.000000319 14 6 0.000000169 0.000000959 -0.000000194 15 6 -0.000000559 0.000000396 0.000000052 16 6 -0.000000130 -0.000000735 0.000000163 17 6 -0.000000846 -0.000001515 0.000000252 18 6 -0.000001876 -0.000000929 0.000000301 19 6 -0.000002106 -0.000000513 0.000000206 20 6 -0.000001553 0.000000519 -0.000000067 21 6 -0.000000032 0.000000715 -0.000000188 22 6 0.000000468 0.000000062 0.000000007 23 6 0.000001664 -0.000000914 0.000000118 24 6 0.000000919 -0.000000639 0.000000034 25 6 0.000000647 -0.000001020 0.000000097 26 6 0.000001314 -0.000001488 0.000000136 27 6 0.000001042 -0.000001854 0.000000197 28 6 0.000000141 -0.000001515 0.000000343 29 6 -0.000000462 -0.000001072 0.000000145 30 6 -0.000000253 -0.000000850 0.000000130 31 6 -0.000000043 -0.000001890 0.000000275 32 1 0.000000658 0.000001764 -0.000000313 33 1 -0.000001395 0.000002848 -0.000000391 34 1 0.000000507 -0.000000858 0.000000106 35 1 -0.000002344 -0.000001794 0.000000429 36 1 -0.000000601 0.000001038 -0.000000123 37 1 0.000002302 -0.000001359 0.000000085 38 1 0.000002022 -0.000001592 0.000000158 39 1 0.000001592 -0.000002123 0.000000264 40 1 -0.000001210 -0.000000957 0.000000235 41 1 -0.000000795 -0.000000476 0.000000153 42 1 -0.000000683 0.000002304 -0.000000351 43 1 0.000000607 0.000002515 -0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002848 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 0.000000170 RMS 0.000000042 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= -5.55D-11 DEPred=-1.33D-11 R= 4.17D+00 Trust test= 4.17D+00 RLast= 3.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-3.85393408D-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= 2.24700261D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60287 -0.00000 0.00000 -0.00000 -0.00000 2.60287 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 -0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 -0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 -0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 -0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 -0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 -0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 -0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 -0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 -0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 -0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 -0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 -0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10533 0.00000 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0.00000 0.00000 0.00000 3.13683 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12768 0.00000 0.00000 0.00001 0.00001 3.12769 D100 -0.00898 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.013423D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582875 5.331206 7.264140 2 9 0 -1.125994 7.964973 3.820227 3 9 0 3.877121 9.621361 3.832063 4 8 0 3.100044 5.639930 4.899415 5 1 0 3.275054 5.388970 3.970573 6 7 0 5.296562 7.400544 0.961293 7 7 0 4.416004 5.999736 2.488750 8 7 0 4.967714 7.072039 3.097030 9 7 0 2.037247 7.549115 8.475043 10 7 0 -0.334705 9.377307 15.478918 11 6 0 4.635378 6.244791 1.209156 12 6 0 5.483617 7.895690 2.170860 13 6 0 4.926130 7.189494 4.545749 14 6 0 3.519078 6.945277 5.055737 15 6 0 2.407036 8.020750 4.910696 16 6 0 1.047496 7.532812 4.565273 17 6 0 0.103325 8.392348 4.139264 18 6 0 0.339785 9.824220 4.264408 19 6 0 1.628894 10.191361 4.201995 20 6 0 2.656149 9.361251 4.347053 21 6 0 3.043503 7.598252 6.287086 22 6 0 2.260646 6.935968 7.350809 23 6 0 0.956780 5.544712 8.846188 24 6 0 1.298770 6.773332 9.341064 25 6 0 0.947363 7.316158 10.666788 26 6 0 0.338688 6.517182 11.643190 27 6 0 0.005248 7.042963 12.881114 28 6 0 0.283814 8.385914 13.160685 29 6 0 0.896919 9.192545 12.196427 30 6 0 1.224980 8.656948 10.959960 31 6 0 -0.058807 8.935564 14.445029 32 1 0 4.306270 5.565850 0.436133 33 1 0 5.967395 8.828028 2.423269 34 1 0 0.817128 6.480103 4.671915 35 1 0 -0.478056 10.459509 4.598613 36 1 0 3.666294 8.391678 6.688362 37 1 0 0.375593 4.764122 9.314521 38 1 0 0.129946 5.471832 11.442350 39 1 0 -0.464849 6.421801 13.635121 40 1 0 1.110949 10.231564 12.420686 41 1 0 1.699890 9.271316 10.204325 42 1 0 5.297161 8.175370 4.815673 43 1 0 5.570566 6.422113 4.984048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112263 0.000000 3 F 5.953835 5.270191 0.000000 4 O 2.826488 4.942658 4.194626 0.000000 5 H 3.703294 5.101727 4.277243 0.977936 0.000000 6 N 7.602599 7.052751 3.897199 4.840791 4.145924 7 N 5.592665 6.028991 3.900135 2.769931 1.967384 8 N 5.643797 6.201098 2.868573 2.964409 2.541830 9 N 2.567461 5.643256 5.407088 4.190421 5.146711 10 N 9.355780 11.770552 12.387424 11.734196 12.703511 11 C 6.842166 6.555160 4.342329 4.042416 3.195048 12 C 6.908970 6.812647 2.884158 4.267890 3.794781 13 C 4.692572 6.144587 2.742945 2.420913 2.509735 14 C 3.351291 4.913548 2.964287 1.379840 1.912909 15 C 3.667640 3.697909 2.426223 2.479655 2.926354 16 C 3.523859 2.337929 3.592550 2.812047 3.148292 17 C 4.617847 1.340022 3.980751 4.139319 4.371338 18 C 5.543541 2.408859 3.569429 5.052776 5.326686 19 C 5.744558 3.562577 2.348674 4.833860 5.081964 20 C 5.089457 4.065924 1.350424 3.788189 4.037796 21 C 2.868373 4.858454 3.288622 2.400802 3.209482 22 C 1.744174 4.999318 4.712314 2.897177 3.853339 23 C 1.714776 5.954485 7.091468 4.492178 5.400951 24 C 2.544417 6.146473 6.716269 4.925183 5.887642 25 C 3.990229 7.182977 7.785301 6.380154 7.346530 26 C 4.704319 8.089507 9.119767 7.339833 8.292416 27 C 6.080248 9.177662 10.174717 8.674893 9.634576 28 C 6.766686 9.455628 10.072804 9.149872 10.118663 29 C 6.301423 8.704013 8.889774 8.409591 9.369493 30 C 4.984750 7.548622 7.666216 7.024846 7.983359 31 C 8.200712 10.722283 11.340057 10.581034 11.550203 32 H 7.354836 6.835011 5.306947 4.623998 3.686049 33 H 7.408496 7.280970 2.642598 4.951462 4.633570 34 H 2.936999 2.589582 4.465021 2.443225 2.779181 35 H 6.136119 2.692288 4.500850 6.010126 6.339608 36 H 3.746817 5.601276 3.116892 3.330628 4.068869 37 H 2.446053 6.533565 8.118548 5.261447 6.111881 38 H 4.425858 8.117259 9.443325 7.187470 8.107159 39 H 6.780264 9.957441 11.188827 9.467436 10.414274 40 H 7.129249 9.171109 9.043700 9.033776 9.976897 41 H 4.917606 7.102736 6.743041 6.579473 7.510887 42 H 5.280168 6.503237 2.252753 3.356008 3.545015 43 H 4.721289 6.969849 3.798686 2.592769 2.713649 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191559 6.625312 6.143147 0.000000 10 N 15.696502 14.238036 13.665323 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431801 12 C 1.320307 2.198975 1.342515 7.193073 14.599742 13 C 3.609721 2.430432 1.454067 4.890227 12.328709 14 C 4.486779 2.878879 2.439497 3.775195 11.375813 15 C 4.932727 3.739823 3.278187 3.614381 11.002031 16 C 5.573215 4.243715 4.211432 4.033134 11.154384 17 C 6.168702 5.200769 5.147014 4.821833 11.390775 18 C 6.430740 5.864743 5.509538 5.078083 11.243660 19 C 5.634057 5.317228 4.700940 5.040551 11.475512 20 C 4.720119 4.224946 3.485166 4.550513 11.526659 21 C 5.786142 4.343544 3.762439 2.408758 9.953245 22 C 7.089325 5.400159 5.043944 1.299907 8.874803 23 C 9.189635 7.251917 7.174478 2.307117 7.768515 24 C 9.305713 7.567682 7.248334 1.377382 6.864559 25 C 10.635755 8.980242 8.574617 2.458834 5.389677 26 C 11.809477 10.034741 9.735122 3.739939 4.831830 27 C 13.046378 11.337739 10.970652 4.878388 3.509033 28 C 13.225874 11.690126 11.177761 5.072475 2.596079 29 C 12.198212 10.808191 10.191514 4.224916 3.510808 30 C 10.868747 9.434236 8.851308 2.839346 4.834513 31 C 14.589290 13.099451 12.550526 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585212 16.197260 33 H 2.150605 3.226506 2.129979 7.328414 14.507520 34 H 5.889079 4.236611 4.478617 4.134641 11.247748 35 H 7.478875 6.949311 6.586814 5.461122 10.934932 36 H 6.036509 4.890827 4.041387 2.560455 9.708415 37 H 10.047042 8.027628 8.066675 3.349925 7.732127 38 H 11.843412 9.940620 9.777987 4.093631 5.635824 39 H 13.956279 12.175486 11.873791 5.844462 3.485906 40 H 12.524045 11.290488 10.572975 4.860213 3.488904 41 H 10.093041 8.809689 8.125831 2.463779 5.654391 42 H 3.931489 3.305207 2.068721 4.940669 12.118883 43 H 4.149091 2.781712 2.084866 5.093281 12.399503 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617349 1.516418 0.000000 15 C 4.671289 4.121613 2.677687 1.553806 0.000000 16 C 5.078919 5.054114 3.893848 2.587367 1.485177 17 C 5.808359 5.750550 4.987137 3.821165 2.457697 18 C 6.371734 5.878876 5.296744 4.361470 2.818461 19 C 5.794087 4.924886 4.472263 3.852107 2.412326 20 C 4.845211 3.857235 3.147828 2.661542 1.475362 21 C 5.491020 4.794366 2.596849 1.472674 1.574180 22 C 6.620950 6.175798 3.877814 2.617460 2.674384 23 C 8.505672 8.401152 6.079048 4.784817 4.870534 24 C 8.805694 8.377617 6.027104 4.829427 4.734180 25 C 10.207649 9.648536 7.301627 6.183459 5.979940 26 C 11.287374 10.867180 8.477635 7.327529 7.201753 27 C 12.582122 12.060232 9.680643 8.578640 8.381659 28 C 12.898045 12.167766 9.858987 8.844917 8.526648 29 C 11.974367 11.100974 8.875789 7.931923 7.532293 30 C 10.607898 9.796110 7.549439 6.561445 6.196418 31 C 14.299090 13.507591 11.220254 10.243111 9.890438 32 H 1.080202 3.134259 4.461995 4.885000 5.445672 33 H 3.149835 1.080281 2.876447 4.058188 4.417596 34 H 5.159951 5.480445 4.171696 2.768436 2.226750 35 H 7.443082 6.928830 6.316725 5.341897 3.790606 36 H 5.964055 4.894537 2.761018 2.186141 2.209845 37 H 9.275510 9.323653 7.023603 5.725048 5.841751 38 H 11.207794 10.977131 8.574197 7.378759 7.371880 39 H 13.433103 12.999457 10.595692 9.473729 9.323087 40 H 12.410253 11.385757 9.264147 8.416724 7.935206 41 H 9.934285 8.985850 6.838281 5.935307 5.485114 42 H 4.143919 2.666088 1.087416 2.175393 2.895817 43 H 3.893049 3.176950 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328674 0.000000 21 C 2.636848 3.726711 4.044287 3.615652 2.649894 22 C 3.096315 4.133896 4.643014 4.572933 3.880846 23 C 4.720911 5.567095 6.299808 6.603908 6.139710 24 C 4.842327 5.577546 6.000001 6.180771 5.786186 25 C 6.106181 6.669269 6.902898 7.108081 6.858673 26 C 7.185459 7.738252 8.085971 8.398547 8.166576 27 C 8.395203 8.845925 9.060625 9.374206 9.232113 28 C 8.671338 9.023228 9.011970 9.237261 9.179289 29 C 7.811012 8.135600 7.976612 8.089769 8.045870 30 C 6.495168 6.917370 6.853942 6.941733 6.802560 31 C 10.039980 10.321345 10.227103 10.456821 10.465243 32 H 5.615901 6.274314 6.965803 6.537998 5.694143 33 H 5.520071 6.125502 6.004348 4.883148 3.866475 34 H 1.082884 2.109482 3.402505 3.827953 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380941 4.358141 3.684003 2.728038 37 H 5.538271 6.326249 7.149092 7.560661 7.142147 38 H 7.237660 7.865443 8.397033 8.771746 8.476586 39 H 9.261948 9.714792 10.001708 10.371943 10.229819 40 H 8.306311 8.542831 8.202774 8.235093 8.266113 41 H 5.936912 6.332974 6.118677 6.072848 5.935499 42 H 4.305256 5.242188 5.253397 4.230484 2.932723 43 H 4.676236 5.872495 6.281185 5.509592 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540215 1.475023 0.000000 26 C 6.096932 4.721635 3.025054 2.507419 1.400788 27 C 7.281520 5.973486 4.408038 3.778604 2.421870 28 C 7.448668 6.305939 5.209625 4.268496 2.793599 29 C 6.486132 5.516513 4.953219 3.763931 2.421398 30 C 5.124804 4.130418 3.771734 2.484810 1.400264 31 C 8.829765 7.726979 6.623920 5.706901 4.232016 32 H 6.321305 7.339928 9.052544 9.476332 10.909269 33 H 4.999058 6.449847 8.782956 8.594983 9.769446 34 H 2.969138 3.077016 4.280072 4.703076 6.054292 35 H 4.841396 5.243130 6.652509 6.263853 6.981062 36 H 1.085548 2.129266 4.483625 3.906538 4.937327 37 H 4.931064 3.482313 1.080016 2.211308 2.944221 38 H 6.291838 4.839864 2.725624 2.734128 2.161297 39 H 8.227162 6.869154 5.071903 4.655411 3.406643 40 H 6.949111 6.155194 5.896387 4.634514 3.406246 41 H 4.466453 3.729726 4.035384 2.673208 2.145416 42 H 2.752652 4.145293 6.481073 6.199355 7.341289 43 H 3.076891 4.101362 6.080541 6.111889 7.380167 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926645 13.249838 13.639910 12.770322 11.392988 33 H 11.046687 12.169641 12.156918 11.016226 9.767029 34 H 6.987772 8.268429 8.716408 7.998875 6.666672 35 H 8.113881 8.972524 8.842472 7.824483 6.827613 36 H 6.255958 7.319321 7.302887 6.216881 4.927162 37 H 2.915009 4.248630 5.283823 5.309246 4.310803 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599478 9.712775 9.737412 8.652878 7.386936 43 H 8.469106 9.681005 9.932958 9.029767 7.719464 31 32 33 34 35 31 C 0.000000 32 H 15.055167 0.000000 33 H 13.448025 4.165316 0.000000 34 H 10.114856 5.563435 6.090518 0.000000 35 H 9.972467 8.010238 6.995548 4.185516 0.000000 36 H 8.621953 6.890954 4.865849 3.979689 5.081202 37 H 6.626594 9.742626 9.760785 4.969239 7.443516 38 H 4.587935 11.772312 11.255385 6.879508 8.490190 39 H 2.672046 14.060922 13.147978 9.054609 9.897563 40 H 2.673183 13.251735 11.202827 8.614131 7.985094 41 H 4.603185 10.767603 8.885547 6.259210 6.130192 42 H 11.044853 5.193441 2.568808 4.792211 6.214301 43 H 11.292362 4.797412 3.536027 4.764027 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605426 2.255849 0.000000 39 H 8.318907 4.703385 2.462614 0.000000 40 H 6.540222 6.331029 4.957273 4.297940 0.000000 41 H 4.123409 4.781246 4.293426 4.957438 2.486198 42 H 2.492685 7.489864 8.827348 10.679814 8.921240 43 H 3.226472 6.963452 8.497826 10.548332 9.471203 41 42 43 41 H 0.000000 42 H 6.571075 0.000000 43 H 7.095871 1.782416 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): 0.3255874 0.0636695 0.0617262 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 2864.6319449736 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000061 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1945. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 2231 2147. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3060. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2870 1860. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 3 cycles NFock= 3 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 0.000001743 -0.000000181 0.000000063 2 9 -0.000000527 -0.000002179 0.000000414 3 9 -0.000001735 0.000001361 -0.000000120 4 8 0.000001084 0.000000813 -0.000000052 5 1 0.000001257 0.000000888 -0.000000321 6 7 -0.000000694 0.000002474 -0.000000439 7 7 0.000000688 0.000001806 -0.000000428 8 7 -0.000000113 0.000002109 -0.000000281 9 7 0.000000376 -0.000000130 -0.000000182 10 7 -0.000000194 -0.000002144 0.000000277 11 6 0.000000289 0.000001818 -0.000000262 12 6 -0.000000724 0.000002585 -0.000000293 13 6 -0.000000023 0.000002055 -0.000000415 14 6 0.000000298 0.000001029 -0.000000192 15 6 -0.000000634 0.000000131 -0.000000031 16 6 -0.000000394 -0.000000614 0.000000061 17 6 -0.000000789 -0.000001280 0.000000312 18 6 -0.000002111 -0.000001546 0.000000352 19 6 -0.000002355 0.000000150 0.000000097 20 6 -0.000001332 0.000000195 0.000000104 21 6 -0.000000114 0.000000519 0.000000041 22 6 0.000000471 0.000000006 -0.000000258 23 6 0.000001599 -0.000000994 -0.000000040 24 6 0.000000764 -0.000000840 0.000000237 25 6 0.000000628 -0.000001040 0.000000145 26 6 0.000001279 -0.000001467 0.000000278 27 6 0.000001141 -0.000001821 0.000000193 28 6 0.000000242 -0.000001656 0.000000055 29 6 -0.000000529 -0.000001086 0.000000139 30 6 -0.000000314 -0.000000724 0.000000220 31 6 -0.000000215 -0.000001750 0.000000605 32 1 0.000000703 0.000001780 -0.000000343 33 1 -0.000001388 0.000002926 -0.000000405 34 1 0.000000541 -0.000000809 0.000000120 35 1 -0.000002239 -0.000001799 0.000000366 36 1 -0.000000562 0.000001118 -0.000000151 37 1 0.000002273 -0.000001378 0.000000146 38 1 0.000002079 -0.000001661 0.000000169 39 1 0.000001651 -0.000002136 0.000000292 40 1 -0.000001248 -0.000000931 0.000000229 41 1 -0.000000814 -0.000000411 0.000000069 42 1 -0.000000649 0.000002318 -0.000000340 43 1 0.000000592 0.000002497 -0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002926 RMS 0.000001108 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 0.000000069 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= 3.64D-12 DEPred=-2.01D-11 R=-1.81D-01 Trust test=-1.81D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-8.01309016D-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= 2.24700275D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 -0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60287 0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 -0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 -0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 -0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 -0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 -0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 -0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 -0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71822 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A7 2.27677 0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90258 -0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 -0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 -0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10532 -0.00000 0.00000 0.00000 0.00000 2.10533 A26 2.03695 0.00000 0.00000 -0.00000 -0.00000 2.03695 A27 2.14564 -0.00000 0.00000 -0.00000 -0.00000 2.14564 A28 1.94359 -0.00000 0.00000 0.00000 0.00000 1.94359 A29 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A30 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A31 2.10126 0.00000 0.00000 -0.00000 -0.00000 2.10126 A32 2.08428 -0.00000 0.00000 0.00000 0.00000 2.08428 A33 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11204 -0.00000 0.00000 -0.00000 -0.00000 2.11203 A35 2.07474 -0.00000 0.00000 -0.00000 -0.00000 2.07474 A36 2.07906 0.00000 0.00000 0.00000 0.00000 2.07906 A37 2.00525 0.00000 0.00000 0.00000 0.00000 2.00526 A38 2.06947 0.00000 0.00000 -0.00000 -0.00000 2.06947 A39 2.18534 -0.00000 0.00000 -0.00000 -0.00000 2.18534 A40 2.17335 -0.00000 0.00000 -0.00001 -0.00001 2.17334 A41 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 A42 2.13774 -0.00000 0.00000 -0.00000 -0.00000 2.13774 A43 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 A44 2.18258 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-2.56303 D41 2.45540 -0.00000 0.00000 -0.00001 -0.00001 2.45539 D42 -0.06254 -0.00000 0.00000 -0.00001 -0.00001 -0.06254 D43 0.07343 0.00000 0.00000 0.00001 0.00001 0.07343 D44 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 D45 -2.38733 0.00000 0.00000 0.00000 0.00000 -2.38732 D46 0.20094 -0.00000 0.00000 0.00000 0.00000 0.20095 D47 -2.88943 0.00000 0.00000 0.00001 0.00001 -2.88942 D48 0.26671 0.00000 0.00000 0.00001 0.00001 0.26671 D49 -0.30208 0.00000 0.00000 0.00001 0.00001 -0.30207 D50 2.85406 0.00000 0.00000 0.00000 0.00000 2.85406 D51 2.27139 -0.00000 0.00000 0.00001 0.00001 2.27140 D52 -0.85566 -0.00000 0.00000 0.00001 0.00001 -0.85565 D53 0.10088 0.00000 0.00000 -0.00001 -0.00001 0.10087 D54 3.08463 0.00000 0.00000 -0.00001 -0.00001 3.08462 D55 -2.44612 -0.00000 0.00000 -0.00001 -0.00001 -2.44613 D56 0.53763 -0.00000 0.00000 -0.00001 -0.00001 0.53762 D57 1.27399 -0.00000 0.00000 -0.00001 -0.00001 1.27397 D58 -2.02545 -0.00000 0.00000 -0.00001 -0.00001 -2.02546 D59 -0.19238 0.00000 0.00000 -0.00000 -0.00000 -0.19238 D60 -2.54930 0.00000 0.00000 -0.00000 -0.00000 -2.54931 D61 2.32753 0.00000 0.00000 -0.00000 -0.00000 2.32753 D62 -0.02939 0.00000 0.00000 -0.00000 -0.00000 -0.02939 D63 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D64 -0.20508 -0.00000 0.00000 -0.00000 -0.00000 -0.20508 D65 -0.01840 -0.00000 0.00000 -0.00000 -0.00000 -0.01840 D66 2.92186 -0.00000 0.00000 -0.00000 -0.00000 2.92185 D67 -2.82269 0.00000 0.00000 -0.00000 -0.00000 -2.82269 D68 0.53623 -0.00000 0.00000 -0.00000 -0.00000 0.53623 D69 0.51590 0.00000 0.00000 -0.00000 -0.00000 0.51590 D70 -2.40836 0.00000 0.00000 -0.00000 -0.00000 -2.40837 D71 -0.28212 0.00000 0.00000 0.00000 0.00000 -0.28212 D72 2.62557 0.00000 0.00000 0.00000 0.00000 2.62558 D73 2.72193 0.00000 0.00000 0.00001 0.00001 2.72194 D74 -0.25477 0.00000 0.00000 0.00000 0.00000 -0.25477 D75 -0.14304 0.00000 0.00000 -0.00001 -0.00001 -0.14305 D76 2.98585 -0.00000 0.00000 -0.00002 -0.00002 2.98583 D77 1.17346 0.00000 0.00000 -0.00001 -0.00001 1.17345 D78 -1.98083 -0.00000 0.00000 -0.00002 -0.00002 -1.98085 D79 -2.75550 0.00000 0.00000 -0.00001 -0.00001 -2.75552 D80 0.37339 -0.00000 0.00000 -0.00002 -0.00002 0.37337 D81 0.01167 -0.00000 0.00000 0.00000 0.00000 0.01168 D82 -3.13821 0.00000 0.00000 0.00000 0.00000 -3.13820 D83 -3.12471 -0.00000 0.00000 0.00001 0.00001 -3.12470 D84 0.00860 0.00000 0.00000 0.00001 0.00001 0.00860 D85 -3.00730 0.00000 0.00000 0.00007 0.00007 -3.00723 D86 0.13499 0.00000 0.00000 0.00007 0.00007 0.13506 D87 0.14293 0.00000 0.00000 0.00007 0.00007 0.14300 D88 -2.99796 0.00000 0.00000 0.00007 0.00007 -2.99789 D89 -3.13341 -0.00000 0.00000 0.00000 0.00000 -3.13341 D90 0.01837 0.00000 0.00000 0.00001 0.00001 0.01838 D91 0.00748 -0.00000 0.00000 0.00000 0.00000 0.00749 D92 -3.12392 0.00000 0.00000 0.00001 0.00001 -3.12391 D93 3.13491 0.00000 0.00000 -0.00000 -0.00000 3.13491 D94 -0.00544 0.00000 0.00000 -0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 0.00000 -0.00000 -0.00000 -0.00600 D96 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14050 D99 3.12769 -0.00000 0.00000 -0.00001 -0.00001 3.12768 D100 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00898 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14006 -0.00000 0.00000 0.00000 0.00000 -3.14006 D103 3.13534 -0.00000 0.00000 -0.00000 -0.00000 3.13533 D104 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00337 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.779844D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582825 5.331225 7.264125 2 9 0 -1.125981 7.965004 3.820170 3 9 0 3.877146 9.621366 3.832090 4 8 0 3.100022 5.639935 4.899414 5 1 0 3.275048 5.388969 3.970576 6 7 0 5.296563 7.400531 0.961307 7 7 0 4.416028 5.999711 2.488765 8 7 0 4.967718 7.072026 3.097044 9 7 0 2.037233 7.549117 8.475042 10 7 0 -0.334660 9.377283 15.478944 11 6 0 4.635400 6.244766 1.209171 12 6 0 5.483608 7.895684 2.170873 13 6 0 4.926125 7.189483 4.545762 14 6 0 3.519066 6.945278 5.055739 15 6 0 2.407032 8.020759 4.910690 16 6 0 1.047494 7.532830 4.565250 17 6 0 0.103336 8.392372 4.139225 18 6 0 0.339802 9.824241 4.264369 19 6 0 1.628915 10.191379 4.201978 20 6 0 2.656161 9.361260 4.347054 21 6 0 3.043486 7.598255 6.287085 22 6 0 2.260619 6.935976 7.350803 23 6 0 0.956736 5.544728 8.846176 24 6 0 1.298749 6.773338 9.341061 25 6 0 0.947356 7.316158 10.666791 26 6 0 0.338751 6.517160 11.643218 27 6 0 0.005323 7.042935 12.881148 28 6 0 0.283832 8.385902 13.160699 29 6 0 0.896869 9.192555 12.196417 30 6 0 1.224919 8.656964 10.959944 31 6 0 -0.058775 8.935545 14.445050 32 1 0 4.306307 5.565818 0.436148 33 1 0 5.967370 8.828031 2.423280 34 1 0 0.817118 6.480123 4.671890 35 1 0 -0.478041 10.459536 4.598557 36 1 0 3.666279 8.391677 6.688365 37 1 0 0.375535 4.764146 9.314504 38 1 0 0.130061 5.471796 11.442394 39 1 0 -0.464719 6.421755 13.635176 40 1 0 1.110856 10.231585 12.420662 41 1 0 1.699777 9.271348 10.204290 42 1 0 5.297162 8.175355 4.815689 43 1 0 5.570550 6.422096 4.984065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112264 0.000000 3 F 5.953829 5.270195 0.000000 4 O 2.826490 4.942652 4.194627 0.000000 5 H 3.703298 5.101728 4.277252 0.977936 0.000000 6 N 7.602591 7.052716 3.897211 4.840783 4.145914 7 N 5.592672 6.029003 3.900167 2.769935 1.967385 8 N 5.643798 6.201088 2.868585 2.964407 2.541824 9 N 2.567461 5.643290 5.407078 4.190419 5.146712 10 N 9.355779 11.770630 12.387416 11.734192 12.703511 11 C 6.842167 6.555154 4.342359 4.042413 3.195044 12 C 6.908963 6.812610 2.884154 4.267883 3.794771 13 C 4.692576 6.144583 2.742944 2.420913 2.509730 14 C 3.351293 4.913546 2.964285 1.379839 1.912910 15 C 3.667638 3.697908 2.426222 2.479654 2.926361 16 C 3.523857 2.337929 3.592552 2.812043 3.148297 17 C 4.617846 1.340022 3.980753 4.139315 4.371342 18 C 5.543539 2.408858 3.569429 5.052773 5.326690 19 C 5.744559 3.562579 2.348675 4.833861 5.081972 20 C 5.089453 4.065923 1.350425 3.788189 4.037803 21 C 2.868373 4.858459 3.288612 2.400801 3.209483 22 C 1.744174 4.999332 4.712305 2.897176 3.853340 23 C 1.714776 5.954509 7.091461 4.492179 5.400954 24 C 2.544416 6.146512 6.716260 4.925182 5.887644 25 C 3.990228 7.183032 7.785293 6.380152 7.346531 26 C 4.704319 8.089608 9.119761 7.339825 8.292412 27 C 6.080248 9.177765 10.174712 8.674886 9.634573 28 C 6.766685 9.455697 10.072796 9.149868 10.118663 29 C 6.301421 8.704040 8.889763 8.409592 9.369497 30 C 4.984748 7.548637 7.666204 7.024849 7.983364 31 C 8.200711 10.722358 11.340050 10.581031 11.550203 32 H 7.354838 6.835016 5.306983 4.623998 3.686047 33 H 7.408486 7.280916 2.642568 4.951452 4.633559 34 H 2.936997 2.589581 4.465024 2.443222 2.779187 35 H 6.136122 2.692285 4.500850 6.010125 6.339613 36 H 3.746818 5.601281 3.116874 3.330627 4.068869 37 H 2.446054 6.533586 8.118542 5.261450 6.111886 38 H 4.425858 8.117390 9.443320 7.187457 8.107150 39 H 6.780264 9.957571 11.188824 9.467426 10.414269 40 H 7.129247 9.171111 9.043687 9.033781 9.976904 41 H 4.917603 7.102706 6.743024 6.579480 7.510895 42 H 5.280172 6.503235 2.252745 3.356008 3.545012 43 H 4.721294 6.969845 3.798683 2.592768 2.713640 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350639 0.000000 9 N 8.191552 6.625318 6.143144 0.000000 10 N 15.696497 14.238040 13.665317 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825899 15.431805 12 C 1.320307 2.198976 1.342515 7.193063 14.599731 13 C 3.609721 2.430431 1.454067 4.890222 12.328698 14 C 4.486773 2.878888 2.439497 3.775193 11.375810 15 C 4.932717 3.739842 3.278188 3.614388 11.002047 16 C 5.573195 4.243733 4.211428 4.033153 11.154420 17 C 6.168673 5.200785 5.147006 4.821861 11.390835 18 C 6.430714 5.864761 5.509533 5.078112 11.243725 19 C 5.634042 5.317253 4.700941 5.040570 11.475555 20 C 4.720113 4.224972 3.485171 4.550518 11.526675 21 C 5.786136 4.343553 3.762439 2.408758 9.953245 22 C 7.089318 5.400166 5.043943 1.299907 8.874803 23 C 9.189628 7.251923 7.174478 2.307117 7.768513 24 C 9.305706 7.567687 7.248331 1.377382 6.864559 25 C 10.635749 8.980247 8.574613 2.458835 5.389677 26 C 11.809465 10.034737 9.735107 3.739935 4.831830 27 C 13.046368 11.337736 10.970638 4.878386 3.509033 28 C 13.225869 11.690130 11.177755 5.072476 2.596080 29 C 12.198212 10.808203 10.191518 4.224920 3.510808 30 C 10.868747 9.434249 8.851315 2.839352 4.834512 31 C 14.589286 13.099456 12.550521 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585219 16.197270 33 H 2.150605 3.226506 2.129980 7.328398 14.507502 34 H 5.889059 4.236625 4.478613 4.134658 11.247779 35 H 7.478847 6.949329 6.586810 5.461161 10.935020 36 H 6.036505 4.890835 4.041387 2.560451 9.708410 37 H 10.047037 8.027635 8.066676 3.349926 7.732123 38 H 11.843393 9.940608 9.777962 4.093623 5.635825 39 H 13.956265 12.175479 11.873771 5.844458 3.485907 40 H 12.524050 11.290505 10.572987 4.860218 3.488903 41 H 10.093046 8.809708 8.125848 2.463789 5.654390 42 H 3.931490 3.305208 2.068721 4.940665 12.118872 43 H 4.149095 2.781699 2.084865 5.093272 12.399481 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539608 0.000000 14 C 4.066080 3.617340 1.516419 0.000000 15 C 4.671297 4.121597 2.677689 1.553808 0.000000 16 C 5.078922 5.054089 3.893847 2.587367 1.485176 17 C 5.808359 5.750516 4.987134 3.821164 2.457696 18 C 6.371738 5.878844 5.296743 4.361470 2.818461 19 C 5.794100 4.924862 4.472265 3.852110 2.412329 20 C 4.845228 3.857219 3.147831 2.661543 1.475362 21 C 5.491023 4.794358 2.596850 1.472674 1.574181 22 C 6.620952 6.175789 3.877814 2.617459 2.674386 23 C 8.505673 8.401145 6.079048 4.784818 4.870538 24 C 8.805695 8.377607 6.027099 4.829426 4.734188 25 C 10.207651 9.648527 7.301619 6.183458 5.979951 26 C 11.287371 10.867162 8.477611 7.327521 7.201773 27 C 12.582120 12.060215 9.680621 8.578633 8.381679 28 C 12.898048 12.167755 9.858977 8.844914 8.526662 29 C 11.974375 11.100973 8.875794 7.931926 7.532298 30 C 10.607906 9.796109 7.549447 6.561449 6.196420 31 C 14.299094 13.507582 11.220243 10.243108 9.890453 32 H 1.080202 3.134259 4.461994 4.885005 5.445687 33 H 3.149835 1.080281 2.876449 4.058175 4.417567 34 H 5.159952 5.480423 4.171695 2.768436 2.226749 35 H 7.443084 6.928799 6.316727 5.341900 3.790608 36 H 5.964058 4.894531 2.761019 2.186140 2.209844 37 H 9.275512 9.323648 7.023605 5.725051 5.841754 38 H 11.207785 10.977104 8.574159 7.378745 7.371904 39 H 13.433099 12.999435 10.595661 9.473719 9.323112 40 H 12.410265 11.385762 9.264162 8.416732 7.935206 41 H 9.934297 8.985857 6.838305 5.935318 5.485106 42 H 4.143920 2.666089 1.087415 2.175394 2.895820 43 H 3.893043 3.176959 1.093744 2.118358 3.545272 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456649 0.000000 19 C 2.745523 2.359608 1.341825 0.000000 20 C 2.445112 2.738403 2.363621 1.328675 0.000000 21 C 2.636850 3.726715 4.044292 3.615657 2.649892 22 C 3.096322 4.133907 4.643025 4.572942 3.880846 23 C 4.720923 5.567114 6.299825 6.603920 6.139711 24 C 4.842347 5.577578 6.000032 6.180792 5.786191 25 C 6.106208 6.669312 6.902942 7.108110 6.858683 26 C 7.185508 7.738330 8.086049 8.398599 8.166597 27 C 8.395253 8.846005 9.060707 9.374260 9.232136 28 C 8.671370 9.023282 9.012027 9.237299 9.179303 29 C 7.811023 8.135621 7.976637 8.089784 8.045873 30 C 6.495173 6.917382 6.853955 6.941740 6.802559 31 C 10.040015 10.321403 10.227165 10.456862 10.465259 32 H 5.615913 6.274325 6.965817 6.538020 5.694168 33 H 5.520032 6.125452 6.004296 4.883101 3.866438 34 H 1.082884 2.109482 3.402503 3.827956 3.433445 35 H 3.300602 2.195940 1.088186 2.160659 3.330568 36 H 3.478975 4.380945 4.358147 3.684006 2.728033 37 H 5.538281 6.326265 7.149105 7.560670 7.142147 38 H 7.237725 7.865543 8.397131 8.771810 8.476613 39 H 9.262010 9.714891 10.001809 10.372010 10.229847 40 H 8.306310 8.542833 8.202777 8.235094 8.266110 41 H 5.936893 6.332949 6.118650 6.072828 5.935484 42 H 4.305257 5.242188 5.253399 4.230489 2.932726 43 H 4.676234 5.872493 6.281184 5.509595 4.187855 21 22 23 24 25 21 C 0.000000 22 C 1.477494 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612667 2.216478 1.367979 0.000000 25 C 4.863657 3.586778 2.540215 1.475023 0.000000 26 C 6.096927 4.721632 3.025057 2.507419 1.400788 27 C 7.281516 5.973484 4.408039 3.778604 2.421870 28 C 7.448667 6.305939 5.209624 4.268496 2.793598 29 C 6.486136 5.516515 4.953215 3.763931 2.421398 30 C 5.124808 4.130421 3.771730 2.484810 1.400264 31 C 8.829766 7.726980 6.623918 5.706901 4.232015 32 H 6.321311 7.339933 9.052548 9.476338 10.909276 33 H 4.999043 6.449834 8.782945 8.594968 9.769431 34 H 2.969139 3.077023 4.280084 4.703094 6.054317 35 H 4.841406 5.243147 6.652532 6.263895 6.981121 36 H 1.085548 2.129265 4.483624 3.906535 4.937323 37 H 4.931065 3.482314 1.080016 2.211308 2.944219 38 H 6.291827 4.839858 2.725630 2.734126 2.161297 39 H 8.227155 6.869151 5.071906 4.655411 3.406643 40 H 6.949118 6.155198 5.896383 4.634514 3.406246 41 H 4.466463 3.729732 4.035379 2.673209 2.145417 42 H 2.752655 4.145294 6.481074 6.199351 7.341283 43 H 3.076892 4.101361 6.080539 6.111879 7.380152 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414730 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926649 13.249843 13.639918 12.770333 11.392998 33 H 11.046661 12.169616 12.156901 11.016218 9.767023 34 H 6.987819 8.268475 8.716436 7.998884 6.666675 35 H 8.113983 8.972632 8.842550 7.824519 6.827634 36 H 6.255943 7.319308 7.302882 6.216886 4.927170 37 H 2.915016 4.248633 5.283819 5.309239 4.310795 38 H 1.084743 2.134022 3.386477 3.873060 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874003 40 H 3.872664 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873315 3.395478 2.149288 1.083500 42 H 8.599454 9.712753 9.737402 8.652885 7.386947 43 H 8.469065 9.680966 9.932938 9.029770 7.719473 31 32 33 34 35 31 C 0.000000 32 H 15.055176 0.000000 33 H 13.448009 4.165316 0.000000 34 H 10.114887 5.563444 6.090486 0.000000 35 H 9.972551 8.010250 6.995496 4.185515 0.000000 36 H 8.621948 6.890960 4.865837 3.979689 5.081213 37 H 6.626590 9.742630 9.760776 4.969249 7.443535 38 H 4.587936 11.772312 11.255350 6.879571 8.490315 39 H 2.672046 14.060926 13.147948 9.054667 9.897693 40 H 2.673183 13.251749 11.202827 8.614128 7.985104 41 H 4.603185 10.767616 8.885550 6.259191 6.130166 42 H 11.044843 5.193443 2.568810 4.792211 6.214307 43 H 11.292341 4.797402 3.536044 4.764025 7.282513 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605402 2.255869 0.000000 39 H 8.318889 4.703392 2.462615 0.000000 40 H 6.540235 6.331019 4.957274 4.297940 0.000000 41 H 4.123431 4.781235 4.293426 4.957439 2.486199 42 H 2.492688 7.489866 8.827309 10.679781 8.921258 43 H 3.226474 6.963453 8.497765 10.548278 9.471222 41 42 43 41 H 0.000000 42 H 6.571104 0.000000 43 H 7.095905 1.782416 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): 0.3255862 0.0636694 0.0617261 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 2864.6310024647 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000080 0.000057 -0.000038 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2505. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2852 1710. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2505. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3293 2688. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001535 -0.000000710 -0.000000135 2 9 -0.000000736 -0.000002258 0.000000386 3 9 -0.000001899 0.000001317 -0.000000127 4 8 0.000001250 0.000000628 -0.000000416 5 1 0.000001148 0.000000917 -0.000000018 6 7 -0.000000337 0.000002483 -0.000000306 7 7 0.000000502 0.000001706 -0.000000144 8 7 -0.000000029 0.000002160 -0.000000480 9 7 0.000000046 -0.000000077 0.000000242 10 7 -0.000000352 -0.000002067 0.000000444 11 6 0.000000263 0.000002193 -0.000000399 12 6 -0.000000877 0.000002480 -0.000000498 13 6 0.000000038 0.000002055 -0.000000229 14 6 0.000000088 0.000000989 -0.000000147 15 6 -0.000000360 0.000000429 0.000000112 16 6 -0.000000035 -0.000000814 0.000000216 17 6 -0.000001066 -0.000001475 0.000000217 18 6 -0.000001659 -0.000000649 0.000000215 19 6 -0.000001988 -0.000000868 0.000000285 20 6 -0.000001811 0.000000766 -0.000000159 21 6 -0.000000002 0.000000841 -0.000000355 22 6 0.000000559 0.000000033 0.000000254 23 6 0.000001793 -0.000000904 0.000000148 24 6 0.000000973 -0.000000563 -0.000000137 25 6 0.000000636 -0.000000962 0.000000120 26 6 0.000001378 -0.000001507 0.000000025 27 6 0.000001006 -0.000001816 0.000000256 28 6 0.000000099 -0.000001517 0.000000413 29 6 -0.000000452 -0.000001049 0.000000207 30 6 -0.000000247 -0.000000943 0.000000042 31 6 0.000000065 -0.000001919 0.000000157 32 1 0.000000632 0.000001752 -0.000000308 33 1 -0.000001431 0.000002788 -0.000000397 34 1 0.000000502 -0.000000963 0.000000116 35 1 -0.000002369 -0.000001805 0.000000475 36 1 -0.000000659 0.000000994 -0.000000134 37 1 0.000002318 -0.000001323 0.000000041 38 1 0.000001995 -0.000001552 0.000000147 39 1 0.000001575 -0.000002104 0.000000259 40 1 -0.000001214 -0.000000973 0.000000244 41 1 -0.000000806 -0.000000516 0.000000185 42 1 -0.000000689 0.000002295 -0.000000354 43 1 0.000000616 0.000002506 -0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002788 RMS 0.000001107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000429 RMS 0.000000086 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= 1.55D-11 DEPred=-3.78D-11 R=-4.09D-01 Trust test=-4.09D-01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52126 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.17140274D-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: 0.45854 0.54146 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 -0.00000 0.00000 3.29601 R2 3.24046 -0.00000 -0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 0.00000 0.00000 -0.00000 0.00000 2.53227 R4 2.55193 -0.00000 -0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 0.00000 -0.00000 0.00000 0.00000 2.55942 R8 2.49502 -0.00000 -0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 -0.00000 -0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 -0.00000 0.00000 2.74779 R13 2.45647 0.00000 -0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 -0.00000 -0.00000 0.00000 -0.00000 2.60287 R15 2.18766 0.00000 0.00000 -0.00000 0.00000 2.18766 R16 2.04129 0.00000 -0.00000 0.00000 -0.00000 2.04129 R17 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 -0.00000 -0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 -0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 -0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 0.00000 -0.00000 0.00000 -0.00000 2.93627 R22 2.78295 -0.00000 0.00000 -0.00000 0.00000 2.78295 R23 2.80658 0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 -0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 -0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 0.00000 -0.00000 0.00000 0.00000 2.54359 R27 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 -0.00000 -0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 -0.00000 -0.00000 0.00000 -0.00000 2.51083 R32 2.79206 0.00000 0.00000 -0.00000 0.00000 2.79206 R33 2.05139 -0.00000 -0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 -0.00000 -0.00000 0.00000 -0.00000 2.58511 R35 2.04093 -0.00000 -0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 -0.00000 -0.00000 0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 0.00000 -0.00000 0.00000 2.64711 R38 2.64612 -0.00000 -0.00000 0.00000 -0.00000 2.64612 R39 2.61854 0.00000 -0.00000 0.00000 -0.00000 2.61854 R40 2.04987 -0.00000 -0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 -0.00000 0.00000 0.00000 2.64315 R44 2.71822 -0.00000 -0.00000 0.00000 -0.00000 2.71822 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 -0.00000 -0.00000 0.00000 -0.00000 2.04899 R47 2.04752 -0.00000 -0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 -0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 0.00000 -0.00000 0.00000 -0.00000 1.87132 A3 1.79418 -0.00000 -0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 -0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 0.00000 0.00000 -0.00000 0.00000 2.09573 A7 2.27677 -0.00000 -0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 0.00000 0.00000 -0.00000 0.00000 2.15810 A11 2.12460 -0.00000 -0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 0.00000 2.21575 A14 2.14170 -0.00000 -0.00000 0.00000 -0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 0.00000 1.92687 A16 1.88682 -0.00000 -0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 0.00000 -0.00000 0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 -0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 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3.08462 D55 -2.44613 0.00000 0.00001 -0.00000 0.00001 -2.44612 D56 0.53762 0.00000 0.00000 -0.00000 0.00000 0.53763 D57 1.27397 0.00000 0.00001 -0.00000 0.00001 1.27398 D58 -2.02546 0.00000 0.00001 -0.00000 0.00001 -2.02545 D59 -0.19238 -0.00000 0.00000 0.00000 0.00000 -0.19238 D60 -2.54931 -0.00000 0.00000 0.00000 0.00000 -2.54931 D61 2.32753 -0.00000 0.00000 0.00000 0.00000 2.32753 D62 -0.02939 -0.00000 0.00000 0.00000 0.00000 -0.02939 D63 3.13785 0.00000 0.00000 -0.00000 0.00000 3.13785 D64 -0.20508 0.00000 0.00000 -0.00000 0.00000 -0.20508 D65 -0.01840 0.00000 0.00000 -0.00000 -0.00000 -0.01840 D66 2.92185 0.00000 0.00000 -0.00000 0.00000 2.92186 D67 -2.82269 -0.00000 0.00000 -0.00000 0.00000 -2.82269 D68 0.53623 0.00000 0.00000 0.00000 0.00000 0.53623 D69 0.51590 -0.00000 0.00000 -0.00000 -0.00000 0.51590 D70 -2.40837 -0.00000 0.00000 0.00000 0.00000 -2.40836 D71 -0.28212 -0.00000 -0.00000 0.00000 -0.00000 -0.28212 D72 2.62558 -0.00000 -0.00000 0.00000 -0.00000 2.62557 D73 2.72194 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0.00000 -0.00000 0.00000 -0.00000 0.00749 D92 -3.12391 -0.00000 -0.00000 0.00000 -0.00000 -3.12392 D93 3.13491 -0.00000 0.00000 0.00000 0.00000 3.13491 D94 -0.00544 -0.00000 0.00000 -0.00000 0.00000 -0.00544 D95 -0.00600 0.00000 0.00000 -0.00000 0.00000 -0.00599 D96 3.13683 -0.00000 0.00000 -0.00000 0.00000 3.13683 D97 -0.00384 -0.00000 0.00000 -0.00000 0.00000 -0.00384 D98 -3.14050 -0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D99 3.12768 0.00000 0.00000 -0.00000 0.00000 3.12769 D100 -0.00898 0.00000 0.00000 -0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14006 -0.00000 -0.00000 -0.00000 -0.00000 -3.14006 D103 3.13533 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00337 0.00000 0.00000 -0.00000 0.00000 -0.00337 D105 0.00283 0.00000 -0.00000 0.00000 -0.00000 0.00283 D106 -3.14002 0.00000 -0.00000 0.00000 -0.00000 -3.14002 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 -0.00000 0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 -0.00000 0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 -0.00000 0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.731174D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582853 5.331214 7.264133 2 9 0 -1.125988 7.964988 3.820202 3 9 0 3.877133 9.621363 3.832076 4 8 0 3.100034 5.639932 4.899415 5 1 0 3.275051 5.388970 3.970574 6 7 0 5.296562 7.400538 0.961299 7 7 0 4.416014 5.999725 2.488757 8 7 0 4.967716 7.072033 3.097036 9 7 0 2.037241 7.549116 8.475042 10 7 0 -0.334686 9.377296 15.478929 11 6 0 4.635386 6.244780 1.209162 12 6 0 5.483613 7.895687 2.170866 13 6 0 4.926128 7.189488 4.545755 14 6 0 3.519073 6.945278 5.055738 15 6 0 2.407035 8.020754 4.910694 16 6 0 1.047495 7.532820 4.565263 17 6 0 0.103331 8.392360 4.139247 18 6 0 0.339793 9.824230 4.264391 19 6 0 1.628904 10.191369 4.201988 20 6 0 2.656155 9.361255 4.347054 21 6 0 3.043496 7.598253 6.287086 22 6 0 2.260634 6.935971 7.350806 23 6 0 0.956761 5.544719 8.846183 24 6 0 1.298761 6.773334 9.341063 25 6 0 0.947360 7.316158 10.666789 26 6 0 0.338718 6.517171 11.643203 27 6 0 0.005283 7.042950 12.881129 28 6 0 0.283822 8.385909 13.160691 29 6 0 0.896894 9.192550 12.196422 30 6 0 1.224951 8.656956 10.959952 31 6 0 -0.058794 8.935556 14.445038 32 1 0 4.306284 5.565837 0.436140 33 1 0 5.967385 8.828028 2.423274 34 1 0 0.817123 6.480113 4.671904 35 1 0 -0.478048 10.459522 4.598588 36 1 0 3.666288 8.391677 6.688363 37 1 0 0.375568 4.764133 9.314513 38 1 0 0.130001 5.471815 11.442371 39 1 0 -0.464788 6.421779 13.635146 40 1 0 1.110904 10.231575 12.420674 41 1 0 1.699836 9.271331 10.204308 42 1 0 5.297162 8.175362 4.815680 43 1 0 5.570558 6.422104 4.984055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112264 0.000000 3 F 5.953832 5.270193 0.000000 4 O 2.826488 4.942655 4.194626 0.000000 5 H 3.703295 5.101727 4.277247 0.977936 0.000000 6 N 7.602595 7.052735 3.897204 4.840788 4.145920 7 N 5.592667 6.028995 3.900149 2.769933 1.967385 8 N 5.643796 6.201093 2.868578 2.964408 2.541827 9 N 2.567461 5.643271 5.407083 4.190420 5.146711 10 N 9.355779 11.770586 12.387420 11.734194 12.703511 11 C 6.842166 6.555156 4.342342 4.042414 3.195046 12 C 6.908966 6.812630 2.884156 4.267887 3.794777 13 C 4.692573 6.144585 2.742944 2.420913 2.509733 14 C 3.351292 4.913547 2.964286 1.379839 1.912909 15 C 3.667639 3.697909 2.426222 2.479655 2.926357 16 C 3.523858 2.337929 3.592551 2.812045 3.148294 17 C 4.617847 1.340022 3.980752 4.139317 4.371340 18 C 5.543541 2.408858 3.569429 5.052775 5.326688 19 C 5.744559 3.562578 2.348675 4.833860 5.081967 20 C 5.089455 4.065924 1.350424 3.788189 4.037799 21 C 2.868373 4.858457 3.288617 2.400802 3.209483 22 C 1.744174 4.999325 4.712310 2.897176 3.853339 23 C 1.714776 5.954496 7.091464 4.492177 5.400952 24 C 2.544416 6.146490 6.716264 4.925182 5.887642 25 C 3.990228 7.183001 7.785297 6.380152 7.346530 26 C 4.704319 8.089553 9.119764 7.339829 8.292413 27 C 6.080248 9.177708 10.174714 8.674889 9.634574 28 C 6.766686 9.455658 10.072800 9.149870 10.118663 29 C 6.301422 8.704023 8.889769 8.409591 9.369494 30 C 4.984749 7.548626 7.666210 7.024847 7.983360 31 C 8.200712 10.722315 11.340054 10.581032 11.550203 32 H 7.354836 6.835011 5.306962 4.623998 3.686048 33 H 7.408491 7.280946 2.642585 4.951458 4.633565 34 H 2.936998 2.589581 4.465022 2.443224 2.779184 35 H 6.136121 2.692287 4.500850 6.010126 6.339610 36 H 3.746817 5.601278 3.116884 3.330628 4.068869 37 H 2.446054 6.533575 8.118545 5.261448 6.111882 38 H 4.425858 8.117320 9.443323 7.187463 8.107154 39 H 6.780264 9.957500 11.188825 9.467431 10.414271 40 H 7.129248 9.171107 9.043694 9.033778 9.976900 41 H 4.917605 7.102719 6.743033 6.579476 7.510890 42 H 5.280169 6.503236 2.252750 3.356008 3.545014 43 H 4.721291 6.969847 3.798685 2.592768 2.713645 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191555 6.625314 6.143145 0.000000 10 N 15.696500 14.238038 13.665320 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825897 15.431802 12 C 1.320307 2.198976 1.342515 7.193068 14.599737 13 C 3.609721 2.430431 1.454067 4.890224 12.328705 14 C 4.486776 2.878883 2.439497 3.775194 11.375811 15 C 4.932723 3.739831 3.278187 3.614384 11.002038 16 C 5.573206 4.243722 4.211430 4.033142 11.154399 17 C 6.168688 5.200774 5.147010 4.821845 11.390801 18 C 6.430727 5.864750 5.509535 5.078096 11.243689 19 C 5.634049 5.317238 4.700940 5.040559 11.475531 20 C 4.720116 4.224956 3.485168 4.550515 11.526666 21 C 5.786139 4.343547 3.762439 2.408758 9.953245 22 C 7.089322 5.400161 5.043943 1.299907 8.874803 23 C 9.189631 7.251919 7.174478 2.307117 7.768514 24 C 9.305710 7.567683 7.248332 1.377382 6.864559 25 C 10.635752 8.980243 8.574615 2.458834 5.389677 26 C 11.809471 10.034738 9.735114 3.739937 4.831830 27 C 13.046373 11.337737 10.970645 4.878387 3.509033 28 C 13.225872 11.690127 11.177758 5.072475 2.596080 29 C 12.198211 10.808196 10.191516 4.224918 3.510808 30 C 10.868747 9.434241 8.851311 2.839349 4.834512 31 C 14.589288 13.099453 12.550524 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585214 16.197263 33 H 2.150605 3.226506 2.129980 7.328406 14.507512 34 H 5.889070 4.236616 4.478615 4.134648 11.247761 35 H 7.478862 6.949318 6.586811 5.461140 10.934971 36 H 6.036507 4.890830 4.041387 2.560454 9.708413 37 H 10.047039 8.027630 8.066675 3.349926 7.732125 38 H 11.843403 9.940614 9.777975 4.093627 5.635825 39 H 13.956272 12.175482 11.873782 5.844460 3.485906 40 H 12.524047 11.290495 10.572980 4.860215 3.488904 41 H 10.093043 8.809697 8.125839 2.463784 5.654391 42 H 3.931489 3.305207 2.068721 4.940667 12.118879 43 H 4.149093 2.781707 2.084866 5.093277 12.399494 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066079 3.617345 1.516418 0.000000 15 C 4.671292 4.121606 2.677688 1.553807 0.000000 16 C 5.078919 5.054103 3.893847 2.587367 1.485176 17 C 5.808358 5.750535 4.987136 3.821164 2.457697 18 C 6.371734 5.878861 5.296744 4.361470 2.818461 19 C 5.794092 4.924875 4.472264 3.852108 2.412327 20 C 4.845218 3.857228 3.147829 2.661542 1.475362 21 C 5.491021 4.794362 2.596849 1.472674 1.574181 22 C 6.620950 6.175794 3.877814 2.617459 2.674385 23 C 8.505672 8.401148 6.079047 4.784817 4.870535 24 C 8.805694 8.377612 6.027101 4.829426 4.734184 25 C 10.207649 9.648532 7.301623 6.183458 5.979945 26 C 11.287371 10.867172 8.477624 7.327525 7.201762 27 C 12.582120 12.060224 9.680633 8.578637 8.381668 28 C 12.898046 12.167761 9.858983 8.844916 8.526654 29 C 11.974370 11.100974 8.875792 7.931924 7.532295 30 C 10.607901 9.796110 7.549443 6.561447 6.196418 31 C 14.299091 13.507587 11.220249 10.243110 9.890445 32 H 1.080202 3.134259 4.461994 4.885002 5.445677 33 H 3.149835 1.080281 2.876448 4.058183 4.417583 34 H 5.159951 5.480435 4.171696 2.768436 2.226750 35 H 7.443081 6.928816 6.316726 5.341898 3.790607 36 H 5.964056 4.894534 2.761019 2.186140 2.209844 37 H 9.275510 9.323650 7.023603 5.725049 5.841752 38 H 11.207789 10.977118 8.574179 7.378752 7.371891 39 H 13.433100 12.999447 10.595678 9.473724 9.323098 40 H 12.410257 11.385760 9.264155 8.416728 7.935205 41 H 9.934290 8.985854 6.838293 5.935312 5.485110 42 H 4.143919 2.666088 1.087416 2.175393 2.895819 43 H 3.893046 3.176954 1.093744 2.118358 3.545271 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745521 2.359607 1.341824 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636849 3.726713 4.044290 3.615654 2.649893 22 C 3.096318 4.133901 4.643020 4.572937 3.880846 23 C 4.720916 5.567104 6.299816 6.603914 6.139710 24 C 4.842335 5.577560 6.000015 6.180780 5.786188 25 C 6.106193 6.669288 6.902917 7.108094 6.858677 26 C 7.185481 7.738287 8.086007 8.398571 8.166585 27 C 8.395225 8.845961 9.060662 9.374230 9.232123 28 C 8.671351 9.023251 9.011995 9.237278 9.179295 29 C 7.811016 8.135608 7.976622 8.089775 8.045871 30 C 6.495169 6.917374 6.853946 6.941735 6.802559 31 C 10.039995 10.321370 10.227130 10.456839 10.465250 32 H 5.615905 6.274317 6.965807 6.538006 5.694153 33 H 5.520054 6.125480 6.004325 4.883128 3.866459 34 H 1.082884 2.109482 3.402504 3.827954 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478975 4.380943 4.358144 3.684004 2.728036 37 H 5.538275 6.326257 7.149098 7.560666 7.142147 38 H 7.237690 7.865489 8.397079 8.771776 8.476598 39 H 9.261976 9.714837 10.001754 10.371974 10.229832 40 H 8.306309 8.542830 8.202773 8.235092 8.266111 41 H 5.936901 6.332960 6.118663 6.072837 5.935491 42 H 4.305257 5.242188 5.253398 4.230487 2.932724 43 H 4.676235 5.872494 6.281185 5.509594 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540215 1.475023 0.000000 26 C 6.096929 4.721633 3.025056 2.507419 1.400788 27 C 7.281518 5.973485 4.408038 3.778604 2.421870 28 C 7.448668 6.305939 5.209625 4.268496 2.793599 29 C 6.486134 5.516514 4.953217 3.763931 2.421398 30 C 5.124806 4.130419 3.771732 2.484810 1.400264 31 C 8.829766 7.726979 6.623919 5.706901 4.232016 32 H 6.321307 7.339930 9.052545 9.476334 10.909271 33 H 4.999052 6.449841 8.782951 8.594976 9.769439 34 H 2.969138 3.077019 4.280077 4.703083 6.054302 35 H 4.841400 5.243138 6.652520 6.263872 6.981088 36 H 1.085548 2.129266 4.483625 3.906537 4.937326 37 H 4.931064 3.482313 1.080016 2.211308 2.944220 38 H 6.291832 4.839861 2.725627 2.734127 2.161297 39 H 8.227159 6.869152 5.071904 4.655411 3.406643 40 H 6.949114 6.155196 5.896385 4.634514 3.406246 41 H 4.466457 3.729729 4.035382 2.673208 2.145417 42 H 2.752653 4.145293 6.481073 6.199353 7.341286 43 H 3.076891 4.101362 6.080539 6.111884 7.380160 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926646 13.249839 13.639913 12.770326 11.392992 33 H 11.046675 12.169630 12.156911 11.016223 9.767027 34 H 6.987792 8.268449 8.716419 7.998877 6.666672 35 H 8.113928 8.972573 8.842507 7.824498 6.827621 36 H 6.255951 7.319315 7.302885 6.216884 4.927166 37 H 2.915012 4.248632 5.283821 5.309243 4.310800 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874003 40 H 3.872664 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083499 42 H 8.599466 9.712765 9.737408 8.652882 7.386942 43 H 8.469087 9.680987 9.932950 9.029770 7.719469 31 32 33 34 35 31 C 0.000000 32 H 15.055170 0.000000 33 H 13.448018 4.165316 0.000000 34 H 10.114869 5.563438 6.090504 0.000000 35 H 9.972504 8.010241 6.995525 4.185516 0.000000 36 H 8.621951 6.890956 4.865844 3.979689 5.081207 37 H 6.626592 9.742627 9.760781 4.969243 7.443525 38 H 4.587936 11.772311 11.255369 6.879536 8.490248 39 H 2.672046 14.060923 13.147964 9.054634 9.897623 40 H 2.673183 13.251740 11.202827 8.614128 7.985096 41 H 4.603185 10.767608 8.885549 6.259199 6.130178 42 H 11.044849 5.193442 2.568809 4.792211 6.214304 43 H 11.292353 4.797408 3.536034 4.764026 7.282511 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605415 2.255858 0.000000 39 H 8.318899 4.703388 2.462615 0.000000 40 H 6.540229 6.331025 4.957274 4.297940 0.000000 41 H 4.123420 4.781241 4.293426 4.957439 2.486199 42 H 2.492686 7.489864 8.827330 10.679799 8.921249 43 H 3.226473 6.963452 8.497797 10.548307 9.471213 41 42 43 41 H 0.000000 42 H 6.571089 0.000000 43 H 7.095888 1.782416 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): 0.3255869 0.0636695 0.0617262 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 2864.6315892141 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000044 -0.000031 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1165 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2116 1817. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 4 cycles NFock= 4 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 0.000001645 -0.000000479 -0.000000046 2 9 -0.000000604 -0.000002206 0.000000414 3 9 -0.000001796 0.000001328 -0.000000143 4 8 0.000001141 0.000000722 -0.000000163 5 1 0.000001225 0.000000911 -0.000000241 6 7 -0.000000602 0.000002424 -0.000000364 7 7 0.000000611 0.000001766 -0.000000352 8 7 -0.000000080 0.000002147 -0.000000284 9 7 0.000000159 -0.000000187 0.000000096 10 7 -0.000000272 -0.000002086 0.000000400 11 6 0.000000296 0.000002005 -0.000000386 12 6 -0.000000756 0.000002524 -0.000000419 13 6 0.000000016 0.000002052 -0.000000363 14 6 0.000000252 0.000001024 -0.000000241 15 6 -0.000000543 0.000000238 0.000000023 16 6 -0.000000263 -0.000000692 0.000000116 17 6 -0.000000904 -0.000001400 0.000000267 18 6 -0.000001857 -0.000001138 0.000000300 19 6 -0.000002156 -0.000000384 0.000000187 20 6 -0.000001594 0.000000555 -0.000000022 21 6 -0.000000080 0.000000673 -0.000000124 22 6 0.000000476 0.000000045 0.000000004 23 6 0.000001684 -0.000000871 0.000000098 24 6 0.000000895 -0.000000665 0.000000053 25 6 0.000000645 -0.000001016 0.000000105 26 6 0.000001325 -0.000001451 0.000000165 27 6 0.000001091 -0.000001714 0.000000253 28 6 0.000000158 -0.000001554 0.000000291 29 6 -0.000000535 -0.000001133 0.000000234 30 6 -0.000000291 -0.000000842 0.000000171 31 6 -0.000000034 -0.000001932 0.000000168 32 1 0.000000679 0.000001774 -0.000000313 33 1 -0.000001402 0.000002877 -0.000000390 34 1 0.000000523 -0.000000887 0.000000118 35 1 -0.000002323 -0.000001787 0.000000427 36 1 -0.000000569 0.000001093 -0.000000125 37 1 0.000002287 -0.000001368 0.000000099 38 1 0.000002038 -0.000001622 0.000000159 39 1 0.000001628 -0.000002119 0.000000253 40 1 -0.000001233 -0.000000976 0.000000220 41 1 -0.000000814 -0.000000462 0.000000129 42 1 -0.000000669 0.000002320 -0.000000338 43 1 0.000000605 0.000002492 -0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002877 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 0.000000119 RMS 0.000000020 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= -2.50D-11 DEPred=-3.73D-11 R= 6.70D-01 Trust test= 6.70D-01 RLast= 9.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-3.11454691D-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= 2.24700266D-03 Skip linear search -- no minimum in search direction. 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 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60287 -0.00000 0.00000 -0.00000 -0.00000 2.60287 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 -0.00000 0.00000 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0.00000 0.00000 0.00000 2.04093 R36 2.78739 -0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71822 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 -0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 -0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10532 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13683 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D99 3.12769 0.00000 0.00000 0.00000 0.00000 3.12769 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 D103 3.13534 -0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00337 -0.00000 0.00000 0.00000 0.00000 -0.00337 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 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 0.000004 0.000004 NO Predicted change in Energy=-4.298635D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582858 5.331212 7.264135 2 9 0 -1.125989 7.964988 3.820212 3 9 0 3.877131 9.621362 3.832072 4 8 0 3.100036 5.639931 4.899414 5 1 0 3.275051 5.388970 3.970573 6 7 0 5.296561 7.400539 0.961297 7 7 0 4.416011 5.999727 2.488754 8 7 0 4.967715 7.072034 3.097034 9 7 0 2.037244 7.549115 8.475043 10 7 0 -0.334694 9.377300 15.478924 11 6 0 4.635383 6.244783 1.209160 12 6 0 5.483614 7.895687 2.170863 13 6 0 4.926129 7.189489 4.545753 14 6 0 3.519075 6.945277 5.055737 15 6 0 2.407036 8.020753 4.910695 16 6 0 1.047496 7.532819 4.565267 17 6 0 0.103330 8.392359 4.139254 18 6 0 0.339793 9.824229 4.264399 19 6 0 1.628904 10.191368 4.201992 20 6 0 2.656155 9.361254 4.347055 21 6 0 3.043499 7.598252 6.287086 22 6 0 2.260638 6.935970 7.350807 23 6 0 0.956765 5.544717 8.846183 24 6 0 1.298763 6.773333 9.341063 25 6 0 0.947361 7.316158 10.666789 26 6 0 0.338715 6.517173 11.643201 27 6 0 0.005278 7.042952 12.881127 28 6 0 0.283818 8.385910 13.160688 29 6 0 0.896895 9.192550 12.196420 30 6 0 1.224953 8.656955 10.959952 31 6 0 -0.058799 8.935558 14.445034 32 1 0 4.306278 5.565840 0.436137 33 1 0 5.967388 8.828027 2.423272 34 1 0 0.817125 6.480111 4.671907 35 1 0 -0.478047 10.459521 4.598599 36 1 0 3.666291 8.391676 6.688363 37 1 0 0.375572 4.764131 9.314514 38 1 0 0.129996 5.471816 11.442369 39 1 0 -0.464796 6.421782 13.635143 40 1 0 1.110905 10.231575 12.420672 41 1 0 1.699841 9.271330 10.204309 42 1 0 5.297163 8.175362 4.815678 43 1 0 5.570560 6.422105 4.984052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112263 0.000000 3 F 5.953833 5.270192 0.000000 4 O 2.826488 4.942656 4.194626 0.000000 5 H 3.703296 5.101728 4.277246 0.977936 0.000000 6 N 7.602596 7.052740 3.897203 4.840788 4.145921 7 N 5.592667 6.028995 3.900146 2.769932 1.967384 8 N 5.643797 6.201095 2.868577 2.964409 2.541828 9 N 2.567461 5.643265 5.407085 4.190421 5.146711 10 N 9.355779 11.770572 12.387421 11.734195 12.703511 11 C 6.842166 6.555158 4.342339 4.042414 3.195046 12 C 6.908968 6.812635 2.884156 4.267888 3.794777 13 C 4.692574 6.144586 2.742945 2.420913 2.509733 14 C 3.351292 4.913547 2.964286 1.379840 1.912909 15 C 3.667639 3.697909 2.426223 2.479655 2.926356 16 C 3.523858 2.337929 3.592551 2.812046 3.148294 17 C 4.617846 1.340022 3.980752 4.139317 4.371340 18 C 5.543539 2.408858 3.569429 5.052775 5.326688 19 C 5.744558 3.562578 2.348675 4.833860 5.081967 20 C 5.089456 4.065924 1.350424 3.788189 4.037798 21 C 2.868373 4.858456 3.288619 2.400802 3.209482 22 C 1.744174 4.999322 4.712311 2.897176 3.853339 23 C 1.714776 5.954491 7.091465 4.492178 5.400952 24 C 2.544416 6.146484 6.716266 4.925183 5.887643 25 C 3.990228 7.182992 7.785298 6.380153 7.346530 26 C 4.704319 8.089542 9.119765 7.339830 8.292414 27 C 6.080248 9.177696 10.174715 8.674890 9.634575 28 C 6.766686 9.455646 10.072801 9.149871 10.118663 29 C 6.301422 8.704013 8.889770 8.409592 9.369494 30 C 4.984749 7.548618 7.666211 7.024847 7.983361 31 C 8.200712 10.722302 11.340055 10.581033 11.550203 32 H 7.354836 6.835013 5.306958 4.623998 3.686048 33 H 7.408493 7.280953 2.642588 4.951459 4.633566 34 H 2.936999 2.589582 4.465022 2.443225 2.779183 35 H 6.136119 2.692287 4.500850 6.010126 6.339610 36 H 3.746818 5.601277 3.116886 3.330628 4.068869 37 H 2.446054 6.533570 8.118546 5.261448 6.111883 38 H 4.425858 8.117308 9.443324 7.187465 8.107155 39 H 6.780264 9.957486 11.188826 9.467432 10.414272 40 H 7.129248 9.171098 9.043695 9.033778 9.976900 41 H 4.917605 7.102714 6.743034 6.579476 7.510890 42 H 5.280169 6.503237 2.252751 3.356008 3.545014 43 H 4.721291 6.969848 3.798685 2.592769 2.713645 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191556 6.625314 6.143146 0.000000 10 N 15.696500 14.238038 13.665321 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825897 15.431802 12 C 1.320307 2.198976 1.342515 7.193070 14.599739 13 C 3.609721 2.430431 1.454067 4.890225 12.328707 14 C 4.486777 2.878882 2.439497 3.775194 11.375812 15 C 4.932724 3.739829 3.278187 3.614383 11.002035 16 C 5.573208 4.243721 4.211431 4.033140 11.154393 17 C 6.168692 5.200774 5.147011 4.821841 11.390790 18 C 6.430732 5.864749 5.509536 5.078091 11.243676 19 C 5.634052 5.317236 4.700941 5.040556 11.475523 20 C 4.720117 4.224954 3.485168 4.550515 11.526663 21 C 5.786140 4.343547 3.762439 2.408758 9.953245 22 C 7.089323 5.400161 5.043943 1.299907 8.874803 23 C 9.189632 7.251919 7.174478 2.307117 7.768514 24 C 9.305711 7.567683 7.248333 1.377382 6.864559 25 C 10.635753 8.980243 8.574616 2.458834 5.389677 26 C 11.809473 10.034739 9.735116 3.739937 4.831830 27 C 13.046374 11.337737 10.970647 4.878387 3.509033 28 C 13.225872 11.690127 11.177759 5.072475 2.596079 29 C 12.198212 10.808195 10.191516 4.224918 3.510808 30 C 10.868747 9.434241 8.851312 2.839349 4.834512 31 C 14.589289 13.099453 12.550525 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585214 16.197262 33 H 2.150605 3.226506 2.129980 7.328409 14.507515 34 H 5.889072 4.236615 4.478616 4.134646 11.247756 35 H 7.478866 6.949317 6.586813 5.461132 10.934954 36 H 6.036508 4.890830 4.041387 2.560454 9.708414 37 H 10.047040 8.027630 8.066676 3.349925 7.732125 38 H 11.843405 9.940615 9.777977 4.093628 5.635825 39 H 13.956273 12.175483 11.873784 5.844460 3.485906 40 H 12.524047 11.290494 10.572980 4.860215 3.488903 41 H 10.093043 8.809696 8.125839 2.463783 5.654390 42 H 3.931489 3.305207 2.068721 4.940668 12.118881 43 H 4.149093 2.781708 2.084866 5.093279 12.399498 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066079 3.617346 1.516418 0.000000 15 C 4.671291 4.121607 2.677688 1.553807 0.000000 16 C 5.078920 5.054105 3.893848 2.587367 1.485177 17 C 5.808359 5.750539 4.987136 3.821165 2.457697 18 C 6.371736 5.878866 5.296744 4.361469 2.818461 19 C 5.794092 4.924878 4.472264 3.852108 2.412327 20 C 4.845217 3.857230 3.147829 2.661542 1.475362 21 C 5.491021 4.794363 2.596849 1.472674 1.574181 22 C 6.620950 6.175795 3.877814 2.617460 2.674385 23 C 8.505672 8.401150 6.079048 4.784818 4.870535 24 C 8.805694 8.377614 6.027102 4.829427 4.734183 25 C 10.207649 9.648533 7.301625 6.183459 5.979943 26 C 11.287372 10.867174 8.477626 7.327526 7.201760 27 C 12.582120 12.060226 9.680635 8.578638 8.381666 28 C 12.898046 12.167763 9.858985 8.844916 8.526652 29 C 11.974370 11.100975 8.875793 7.931924 7.532293 30 C 10.607900 9.796111 7.549444 6.561447 6.196417 31 C 14.299091 13.507589 11.220251 10.243110 9.890442 32 H 1.080202 3.134259 4.461994 4.885002 5.445676 33 H 3.149835 1.080281 2.876448 4.058184 4.417586 34 H 5.159951 5.480437 4.171696 2.768436 2.226750 35 H 7.443083 6.928820 6.316726 5.341898 3.790607 36 H 5.964056 4.894535 2.761019 2.186141 2.209844 37 H 9.275510 9.323652 7.023604 5.725049 5.841751 38 H 11.207790 10.977121 8.574182 7.378753 7.371889 39 H 13.433101 12.999449 10.595681 9.473725 9.323096 40 H 12.410257 11.385760 9.264155 8.416728 7.935203 41 H 9.934289 8.985854 6.838293 5.935311 5.485109 42 H 4.143919 2.666088 1.087416 2.175393 2.895818 43 H 3.893047 3.176953 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745521 2.359607 1.341824 0.000000 20 C 2.445112 2.738404 2.363622 1.328675 0.000000 21 C 2.636849 3.726712 4.044288 3.615653 2.649893 22 C 3.096317 4.133899 4.643017 4.572936 3.880846 23 C 4.720914 5.567100 6.299812 6.603911 6.139710 24 C 4.842333 5.577555 6.000009 6.180777 5.786187 25 C 6.106189 6.669281 6.902909 7.108089 6.858676 26 C 7.185476 7.738278 8.085997 8.398564 8.166583 27 C 8.395220 8.845951 9.060651 9.374223 9.232121 28 C 8.671346 9.023242 9.011984 9.237270 9.179293 29 C 7.811011 8.135600 7.976613 8.089769 8.045868 30 C 6.495165 6.917367 6.853938 6.941730 6.802557 31 C 10.039989 10.321359 10.227118 10.456831 10.465246 32 H 5.615905 6.274318 6.965808 6.538005 5.694151 33 H 5.520058 6.125486 6.004331 4.883133 3.866463 34 H 1.082884 2.109482 3.402504 3.827954 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380942 4.358142 3.684003 2.728036 37 H 5.538273 6.326253 7.149094 7.560663 7.142146 38 H 7.237684 7.865479 8.397069 8.771770 8.476596 39 H 9.261970 9.714826 10.001742 10.371966 10.229829 40 H 8.306305 8.542822 8.202764 8.235086 8.266109 41 H 5.936899 6.332956 6.118657 6.072833 5.935490 42 H 4.305257 5.242188 5.253398 4.230486 2.932724 43 H 4.676236 5.872495 6.281185 5.509593 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540215 1.475022 0.000000 26 C 6.096930 4.721634 3.025055 2.507419 1.400788 27 C 7.281518 5.973485 4.408038 3.778604 2.421870 28 C 7.448668 6.305939 5.209624 4.268496 2.793599 29 C 6.486134 5.516514 4.953217 3.763931 2.421398 30 C 5.124806 4.130419 3.771732 2.484810 1.400264 31 C 8.829766 7.726979 6.623919 5.706901 4.232016 32 H 6.321307 7.339929 9.052545 9.476333 10.909270 33 H 4.999053 6.449843 8.782952 8.594978 9.769441 34 H 2.969139 3.077018 4.280075 4.703081 6.054299 35 H 4.841398 5.243134 6.652515 6.263864 6.981077 36 H 1.085548 2.129266 4.483625 3.906537 4.937326 37 H 4.931064 3.482313 1.080016 2.211308 2.944220 38 H 6.291833 4.839861 2.725626 2.734127 2.161297 39 H 8.227159 6.869152 5.071904 4.655411 3.406643 40 H 6.949114 6.155196 5.896385 4.634514 3.406246 41 H 4.466457 3.729728 4.035382 2.673208 2.145417 42 H 2.752653 4.145293 6.481074 6.199354 7.341288 43 H 3.076891 4.101362 6.080541 6.111886 7.380163 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926646 13.249839 13.639912 12.770325 11.392991 33 H 11.046678 12.169633 12.156913 11.016225 9.767029 34 H 6.987788 8.268444 8.716415 7.998874 6.666669 35 H 8.113915 8.972558 8.842492 7.824485 6.827610 36 H 6.255952 7.319316 7.302886 6.216884 4.927166 37 H 2.915012 4.248631 5.283821 5.309243 4.310800 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874003 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083499 42 H 8.599469 9.712767 9.737410 8.652883 7.386942 43 H 8.469091 9.680992 9.932953 9.029772 7.719471 31 32 33 34 35 31 C 0.000000 32 H 15.055169 0.000000 33 H 13.448021 4.165316 0.000000 34 H 10.114864 5.563437 6.090507 0.000000 35 H 9.972488 8.010242 6.995531 4.185516 0.000000 36 H 8.621952 6.890956 4.865845 3.979689 5.081204 37 H 6.626592 9.742627 9.760782 4.969241 7.443520 38 H 4.587936 11.772311 11.255372 6.879532 8.490235 39 H 2.672046 14.060923 13.147967 9.054629 9.897607 40 H 2.673183 13.251739 11.202829 8.614125 7.985084 41 H 4.603185 10.767607 8.885550 6.259198 6.130169 42 H 11.044851 5.193442 2.568809 4.792211 6.214302 43 H 11.292357 4.797409 3.536033 4.764027 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605417 2.255857 0.000000 39 H 8.318900 4.703388 2.462615 0.000000 40 H 6.540229 6.331025 4.957273 4.297940 0.000000 41 H 4.123419 4.781241 4.293426 4.957438 2.486199 42 H 2.492686 7.489865 8.827332 10.679802 8.921250 43 H 3.226473 6.963453 8.497802 10.548312 9.471215 41 42 43 41 H 0.000000 42 H 6.571089 0.000000 43 H 7.095888 1.782416 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): 0.3255871 0.0636695 0.0617262 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 2864.6317311080 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1938 29. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3229 3105. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 2 cycles NFock= 2 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 0.000001656 -0.000000444 -0.000000038 2 9 -0.000000589 -0.000002215 0.000000391 3 9 -0.000001744 0.000001338 -0.000000115 4 8 0.000001126 0.000000736 -0.000000158 5 1 0.000001229 0.000000885 -0.000000246 6 7 -0.000000598 0.000002433 -0.000000377 7 7 0.000000640 0.000001751 -0.000000342 8 7 -0.000000096 0.000002121 -0.000000328 9 7 0.000000179 -0.000000158 0.000000073 10 7 -0.000000245 -0.000002110 0.000000382 11 6 0.000000324 0.000001977 -0.000000333 12 6 -0.000000793 0.000002578 -0.000000402 13 6 -0.000000003 0.000002064 -0.000000346 14 6 0.000000256 0.000001013 -0.000000181 15 6 -0.000000522 0.000000253 0.000000045 16 6 -0.000000312 -0.000000696 0.000000122 17 6 -0.000000879 -0.000001311 0.000000267 18 6 -0.000001862 -0.000001185 0.000000274 19 6 -0.000002261 -0.000000363 0.000000184 20 6 -0.000001595 0.000000523 -0.000000001 21 6 -0.000000049 0.000000662 -0.000000135 22 6 0.000000470 0.000000041 -0.000000055 23 6 0.000001664 -0.000000903 0.000000091 24 6 0.000000887 -0.000000683 0.000000070 25 6 0.000000629 -0.000001021 0.000000101 26 6 0.000001346 -0.000001472 0.000000129 27 6 0.000001080 -0.000001893 0.000000209 28 6 0.000000189 -0.000001589 0.000000212 29 6 -0.000000467 -0.000001037 0.000000114 30 6 -0.000000304 -0.000000862 0.000000119 31 6 -0.000000124 -0.000001798 0.000000454 32 1 0.000000680 0.000001767 -0.000000320 33 1 -0.000001403 0.000002885 -0.000000393 34 1 0.000000528 -0.000000887 0.000000123 35 1 -0.000002296 -0.000001804 0.000000399 36 1 -0.000000585 0.000001078 -0.000000136 37 1 0.000002299 -0.000001361 0.000000091 38 1 0.000002040 -0.000001608 0.000000171 39 1 0.000001615 -0.000002131 0.000000291 40 1 -0.000001228 -0.000000937 0.000000244 41 1 -0.000000814 -0.000000451 0.000000132 42 1 -0.000000666 0.000002316 -0.000000344 43 1 0.000000598 0.000002498 -0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002885 RMS 0.000001103 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 0.000000035 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 Trust test= 0.00D+00 RLast= 1.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-2.58694392D-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= 2.24700270D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 -0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60287 -0.00000 0.00000 -0.00000 -0.00000 2.60287 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 -0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 -0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 -0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 -0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 -0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 -0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 -0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 -0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71822 R45 2.62076 0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 -0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A7 2.27677 0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90258 -0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 -0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10532 -0.00000 0.00000 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2.09928 A63 2.07689 -0.00000 0.00000 0.00000 0.00000 2.07689 A64 2.08816 -0.00000 0.00000 -0.00000 -0.00000 2.08816 A65 2.10397 0.00000 0.00000 0.00000 0.00000 2.10397 A66 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A67 2.09769 -0.00000 0.00000 0.00000 0.00000 2.09769 A68 2.09157 0.00000 0.00000 -0.00000 -0.00000 2.09157 A69 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A70 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A71 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A72 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A73 2.10547 0.00000 0.00000 -0.00000 -0.00000 2.10547 A74 2.07582 0.00000 0.00000 0.00000 0.00000 2.07582 A75 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A76 3.14101 -0.00000 0.00000 0.00000 0.00000 3.14101 A77 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D2 3.14040 -0.00000 0.00000 -0.00000 -0.00000 3.14040 D3 -0.01220 -0.00000 0.00000 -0.00000 -0.00000 -0.01220 D4 3.12468 0.00000 0.00000 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1.19650 D23 2.27397 -0.00000 0.00000 -0.00002 -0.00002 2.27396 D24 0.12417 -0.00000 0.00000 -0.00002 -0.00002 0.12416 D25 -1.95423 -0.00000 0.00000 -0.00002 -0.00002 -1.95425 D26 -0.00626 0.00000 0.00000 0.00000 0.00000 -0.00626 D27 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13652 D28 -0.00356 -0.00000 0.00000 -0.00000 -0.00000 -0.00357 D29 -3.13754 -0.00000 0.00000 -0.00000 -0.00000 -3.13755 D30 1.19150 -0.00000 0.00000 -0.00000 -0.00000 1.19150 D31 -1.32025 -0.00000 0.00000 -0.00000 -0.00000 -1.32026 D32 -2.62308 -0.00000 0.00000 -0.00000 -0.00000 -2.62309 D33 -2.98486 -0.00000 0.00000 -0.00000 -0.00000 -2.98486 D34 0.78657 -0.00000 0.00000 -0.00000 -0.00000 0.78657 D35 -0.51626 -0.00000 0.00000 -0.00000 -0.00000 -0.51626 D36 -0.88075 -0.00000 0.00000 -0.00000 -0.00000 -0.88075 D37 2.89068 -0.00000 0.00000 -0.00000 -0.00000 2.89068 D38 1.58785 -0.00000 0.00000 -0.00000 -0.00000 1.58785 D39 -0.04510 -0.00000 0.00000 -0.00000 -0.00000 -0.04510 D40 -2.56303 -0.00000 0.00000 -0.00000 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-0.00000 -0.00599 D96 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D99 3.12769 -0.00000 0.00000 -0.00000 -0.00000 3.12768 D100 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00898 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D103 3.13534 -0.00000 0.00000 -0.00000 -0.00000 3.13534 D104 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00337 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 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=-7.658120D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582826 5.331227 7.264125 2 9 0 -1.125985 7.964990 3.820165 3 9 0 3.877134 9.621367 3.832076 4 8 0 3.100026 5.639938 4.899417 5 1 0 3.275054 5.388970 3.970579 6 7 0 5.296572 7.400527 0.961309 7 7 0 4.416035 5.999711 2.488770 8 7 0 4.967721 7.072029 3.097047 9 7 0 2.037227 7.549122 8.475040 10 7 0 -0.334645 9.377276 15.478953 11 6 0 4.635410 6.244763 1.209176 12 6 0 5.483612 7.895684 2.170874 13 6 0 4.926123 7.189492 4.545765 14 6 0 3.519065 6.945283 5.055739 15 6 0 2.407027 8.020760 4.910687 16 6 0 1.047491 7.532825 4.565247 17 6 0 0.103330 8.392363 4.139220 18 6 0 0.339791 9.824234 4.264361 19 6 0 1.628902 10.191373 4.201968 20 6 0 2.656152 9.361260 4.347046 21 6 0 3.043481 7.598261 6.287083 22 6 0 2.260615 6.935981 7.350802 23 6 0 0.956738 5.544730 8.846176 24 6 0 1.298746 6.773341 9.341060 25 6 0 0.947354 7.316160 10.666791 26 6 0 0.338728 6.517167 11.643209 27 6 0 0.005305 7.042940 12.881141 28 6 0 0.283839 8.385899 13.160703 29 6 0 0.896896 9.192547 12.196429 30 6 0 1.224941 8.656958 10.959955 31 6 0 -0.058764 8.935540 14.445057 32 1 0 4.306319 5.565811 0.436155 33 1 0 5.967373 8.828033 2.423280 34 1 0 0.817118 6.480118 4.671889 35 1 0 -0.478054 10.459527 4.598548 36 1 0 3.666271 8.391685 6.688363 37 1 0 0.375542 4.764145 9.314505 38 1 0 0.130017 5.471809 11.442377 39 1 0 -0.464754 6.421764 13.635162 40 1 0 1.110902 10.231572 12.420682 41 1 0 1.699815 9.271339 10.204307 42 1 0 5.297155 8.175367 4.815688 43 1 0 5.570551 6.422111 4.984073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112262 0.000000 3 F 5.953831 5.270193 0.000000 4 O 2.826489 4.942653 4.194626 0.000000 5 H 3.703297 5.101730 4.277250 0.977936 0.000000 6 N 7.602591 7.052724 3.897209 4.840783 4.145914 7 N 5.592669 6.029007 3.900163 2.769934 1.967384 8 N 5.643797 6.201092 2.868583 2.964407 2.541824 9 N 2.567461 5.643290 5.407085 4.190419 5.146712 10 N 9.355779 11.770646 12.387429 11.734191 12.703510 11 C 6.842165 6.555160 4.342355 4.042412 3.195043 12 C 6.908963 6.812617 2.884154 4.267883 3.794771 13 C 4.692575 6.144584 2.742944 2.420913 2.509731 14 C 3.351292 4.913546 2.964285 1.379839 1.912910 15 C 3.667637 3.697909 2.426223 2.479655 2.926361 16 C 3.523856 2.337929 3.592552 2.812044 3.148299 17 C 4.617845 1.340022 3.980752 4.139316 4.371344 18 C 5.543540 2.408858 3.569429 5.052774 5.326692 19 C 5.744557 3.562578 2.348675 4.833860 5.081971 20 C 5.089454 4.065923 1.350425 3.788189 4.037803 21 C 2.868373 4.858459 3.288616 2.400801 3.209484 22 C 1.744174 4.999332 4.712309 2.897176 3.853340 23 C 1.714776 5.954509 7.091465 4.492177 5.400953 24 C 2.544416 6.146514 6.716266 4.925181 5.887643 25 C 3.990228 7.183036 7.785301 6.380151 7.346530 26 C 4.704318 8.089598 9.119768 7.339825 8.292411 27 C 6.080247 9.177760 10.174720 8.674885 9.634572 28 C 6.766685 9.455709 10.072807 9.149867 10.118663 29 C 6.301422 8.704065 8.889776 8.409590 9.369496 30 C 4.984749 7.548660 7.666215 7.024847 7.983362 31 C 8.200712 10.722372 11.340062 10.581030 11.550202 32 H 7.354836 6.835021 5.306978 4.623996 3.686046 33 H 7.408487 7.280924 2.642571 4.951453 4.633559 34 H 2.936996 2.589581 4.465023 2.443223 2.779189 35 H 6.136121 2.692287 4.500850 6.010126 6.339614 36 H 3.746818 5.601281 3.116882 3.330627 4.068869 37 H 2.446054 6.533588 8.118545 5.261448 6.111884 38 H 4.425857 8.117364 9.443325 7.187458 8.107150 39 H 6.780263 9.957557 11.188831 9.467426 10.414268 40 H 7.129248 9.171148 9.043702 9.033778 9.976903 41 H 4.917605 7.102744 6.743038 6.579478 7.510894 42 H 5.280171 6.503234 2.252746 3.356008 3.545012 43 H 4.721293 6.969846 3.798683 2.592770 2.713642 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350639 0.000000 9 N 8.191554 6.625317 6.143145 0.000000 10 N 15.696500 14.238038 13.665315 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825899 15.431806 12 C 1.320307 2.198976 1.342515 7.193065 14.599733 13 C 3.609721 2.430431 1.454067 4.890221 12.328693 14 C 4.486774 2.878887 2.439497 3.775193 11.375810 15 C 4.932722 3.739843 3.278190 3.614389 11.002052 16 C 5.573201 4.243735 4.211431 4.033154 11.154428 17 C 6.168681 5.200788 5.147010 4.821862 11.390848 18 C 6.430722 5.864764 5.509537 5.078115 11.243741 19 C 5.634047 5.317253 4.700943 5.040572 11.475568 20 C 4.720117 4.224971 3.485172 4.550522 11.526685 21 C 5.786138 4.343552 3.762440 2.408758 9.953245 22 C 7.089320 5.400165 5.043943 1.299907 8.874803 23 C 9.189628 7.251920 7.174477 2.307117 7.768514 24 C 9.305708 7.567686 7.248330 1.377382 6.864559 25 C 10.635750 8.980245 8.574612 2.458834 5.389677 26 C 11.809467 10.034736 9.735108 3.739936 4.831830 27 C 13.046370 11.337735 10.970639 4.878386 3.509033 28 C 13.225871 11.690128 11.177754 5.072475 2.596080 29 C 12.198214 10.808200 10.191515 4.224919 3.510808 30 C 10.868749 9.434246 8.851312 2.839350 4.834513 31 C 14.589288 13.099454 12.550520 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585219 16.197270 33 H 2.150605 3.226506 2.129980 7.328401 14.507505 34 H 5.889063 4.236626 4.478615 4.134658 11.247787 35 H 7.478856 6.949332 6.586813 5.461161 10.935037 36 H 6.036507 4.890834 4.041388 2.560452 9.708408 37 H 10.047036 8.027631 8.066674 3.349925 7.732125 38 H 11.843396 9.940609 9.777966 4.093625 5.635825 39 H 13.956267 12.175478 11.873773 5.844459 3.485906 40 H 12.524052 11.290501 10.572981 4.860216 3.488904 41 H 10.093048 8.809705 8.125843 2.463786 5.654391 42 H 3.931490 3.305208 2.068721 4.940665 12.118868 43 H 4.149095 2.781701 2.084865 5.093269 12.399469 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539608 0.000000 14 C 4.066080 3.617341 1.516419 0.000000 15 C 4.671300 4.121601 2.677689 1.553807 0.000000 16 C 5.078926 5.054094 3.893847 2.587367 1.485177 17 C 5.808364 5.750523 4.987135 3.821164 2.457697 18 C 6.371744 5.878851 5.296744 4.361470 2.818461 19 C 5.794102 4.924867 4.472264 3.852108 2.412327 20 C 4.845229 3.857223 3.147830 2.661542 1.475362 21 C 5.491024 4.794360 2.596849 1.472674 1.574181 22 C 6.620952 6.175791 3.877813 2.617459 2.674386 23 C 8.505671 8.401145 6.079046 4.784817 4.870538 24 C 8.805695 8.377609 6.027097 4.829426 4.734189 25 C 10.207651 9.648528 7.301617 6.183457 5.979953 26 C 11.287370 10.867165 8.477613 7.327522 7.201771 27 C 12.582120 12.060218 9.680621 8.578634 8.381679 28 C 12.898048 12.167757 9.858974 8.844914 8.526666 29 C 11.974376 11.100972 8.875786 7.931924 7.532305 30 C 10.607906 9.796109 7.549439 6.561447 6.196427 31 C 14.299094 13.507583 11.220239 10.243108 9.890458 32 H 1.080202 3.134259 4.461994 4.885005 5.445688 33 H 3.149835 1.080281 2.876449 4.058177 4.417572 34 H 5.159954 5.480427 4.171695 2.768436 2.226750 35 H 7.443090 6.928806 6.316727 5.341899 3.790608 36 H 5.964059 4.894533 2.761018 2.186140 2.209844 37 H 9.275509 9.323647 7.023602 5.725049 5.841754 38 H 11.207784 10.977109 8.574166 7.378747 7.371899 39 H 13.433098 12.999438 10.595664 9.473720 9.323110 40 H 12.410265 11.385760 9.264150 8.416729 7.935216 41 H 9.934298 8.985855 6.838293 5.935314 5.485117 42 H 4.143920 2.666089 1.087416 2.175393 2.895818 43 H 3.893044 3.176958 1.093744 2.118358 3.545271 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745521 2.359607 1.341824 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636850 3.726715 4.044292 3.615656 2.649893 22 C 3.096322 4.133907 4.643026 4.572941 3.880848 23 C 4.720923 5.567114 6.299826 6.603920 6.139713 24 C 4.842348 5.577579 6.000035 6.180793 5.786195 25 C 6.106211 6.669316 6.902947 7.108115 6.858688 26 C 7.185502 7.738322 8.086043 8.398595 8.166597 27 C 8.395250 8.846001 9.060705 9.374260 9.232138 28 C 8.671376 9.023291 9.012039 9.237309 9.179311 29 C 7.811037 8.135642 7.976660 8.089802 8.045885 30 C 6.495186 6.917402 6.853977 6.941757 6.802571 31 C 10.040022 10.321414 10.227179 10.456873 10.465268 32 H 5.615916 6.274329 6.965822 6.538022 5.694168 33 H 5.520039 6.125460 6.004305 4.883109 3.866444 34 H 1.082884 2.109482 3.402504 3.827954 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478976 4.380946 4.358148 3.684007 2.728036 37 H 5.538281 6.326267 7.149108 7.560671 7.142150 38 H 7.237711 7.865523 8.397114 8.771799 8.476610 39 H 9.262002 9.714880 10.001800 10.372005 10.229848 40 H 8.306330 8.542863 8.202811 8.235120 8.266126 41 H 5.936915 6.332981 6.118687 6.072855 5.935502 42 H 4.305256 5.242186 5.253397 4.230485 2.932723 43 H 4.676235 5.872494 6.281185 5.509593 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540215 1.475022 0.000000 26 C 6.096928 4.721632 3.025056 2.507419 1.400788 27 C 7.281517 5.973485 4.408038 3.778604 2.421870 28 C 7.448668 6.305939 5.209624 4.268496 2.793599 29 C 6.486135 5.516514 4.953216 3.763931 2.421398 30 C 5.124807 4.130420 3.771731 2.484810 1.400264 31 C 8.829766 7.726979 6.623919 5.706901 4.232016 32 H 6.321311 7.339932 9.052546 9.476337 10.909275 33 H 4.999046 6.449836 8.782946 8.594970 9.769433 34 H 2.969139 3.077022 4.280083 4.703095 6.054319 35 H 4.841404 5.243146 6.652533 6.263896 6.981126 36 H 1.085548 2.129265 4.483624 3.906535 4.937323 37 H 4.931064 3.482313 1.080016 2.211308 2.944219 38 H 6.291830 4.839859 2.725627 2.734126 2.161297 39 H 8.227157 6.869151 5.071904 4.655411 3.406643 40 H 6.949116 6.155197 5.896385 4.634514 3.406246 41 H 4.466460 3.729730 4.035381 2.673208 2.145417 42 H 2.752654 4.145293 6.481073 6.199350 7.341281 43 H 3.076890 4.101359 6.080535 6.111875 7.380146 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398694 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438418 2.456758 3.724439 32 H 11.926647 13.249842 13.639918 12.770334 11.392999 33 H 11.046666 12.169621 12.156904 11.016218 9.767023 34 H 6.987813 8.268472 8.716442 7.998896 6.666687 35 H 8.113974 8.972627 8.842562 7.824546 6.827660 36 H 6.255946 7.319309 7.302881 6.216882 4.927165 37 H 2.915013 4.248632 5.283820 5.309241 4.310798 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874003 40 H 3.872664 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083499 42 H 8.599457 9.712754 9.737399 8.652877 7.386938 43 H 8.469067 9.680965 9.932929 9.029754 7.719458 31 32 33 34 35 31 C 0.000000 32 H 15.055177 0.000000 33 H 13.448011 4.165316 0.000000 34 H 10.114893 5.563445 6.090490 0.000000 35 H 9.972566 8.010256 6.995505 4.185516 0.000000 36 H 8.621947 6.890960 4.865840 3.979690 5.081213 37 H 6.626592 9.742627 9.760776 4.969249 7.443538 38 H 4.587936 11.772309 11.255358 6.879556 8.490292 39 H 2.672046 14.060923 13.147953 9.054659 9.897681 40 H 2.673183 13.251751 11.202825 8.614146 7.985144 41 H 4.603185 10.767618 8.885548 6.259211 6.130207 42 H 11.044839 5.193443 2.568810 4.792210 6.214303 43 H 11.292330 4.797404 3.536042 4.764026 7.282512 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605409 2.255861 0.000000 39 H 8.318893 4.703389 2.462615 0.000000 40 H 6.540228 6.331023 4.957274 4.297940 0.000000 41 H 4.123422 4.781239 4.293426 4.957439 2.486199 42 H 2.492686 7.489864 8.827318 10.679786 8.921245 43 H 3.226470 6.963448 8.497775 10.548282 9.471200 41 42 43 41 H 0.000000 42 H 6.571090 0.000000 43 H 7.095882 1.782416 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): 0.3255858 0.0636694 0.0617261 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 2864.6307386593 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000038 0.000024 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3040. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3321 2664. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3040. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1751 1296. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001582 -0.000000440 0.000000015 2 9 -0.000000701 -0.000002239 0.000000416 3 9 -0.000001877 0.000001346 -0.000000127 4 8 0.000001231 0.000000726 -0.000000302 5 1 0.000001171 0.000000931 -0.000000098 6 7 -0.000000419 0.000002527 -0.000000335 7 7 0.000000491 0.000001785 -0.000000225 8 7 -0.000000038 0.000002174 -0.000000475 9 7 0.000000282 -0.000000144 -0.000000090 10 7 -0.000000314 -0.000002092 0.000000317 11 6 0.000000247 0.000002011 -0.000000342 12 6 -0.000000793 0.000002479 -0.000000370 13 6 0.000000059 0.000002031 -0.000000267 14 6 0.000000126 0.000000970 -0.000000143 15 6 -0.000000448 0.000000373 -0.000000037 16 6 -0.000000064 -0.000000774 0.000000164 17 6 -0.000001012 -0.000001390 0.000000224 18 6 -0.000001879 -0.000001107 0.000000322 19 6 -0.000001999 -0.000000251 0.000000146 20 6 -0.000001667 0.000000350 -0.000000009 21 6 -0.000000132 0.000000704 -0.000000143 22 6 0.000000698 0.000000123 0.000000045 23 6 0.000001742 -0.000001066 0.000000070 24 6 0.000000824 -0.000000716 -0.000000027 25 6 0.000000638 -0.000000978 0.000000208 26 6 0.000001286 -0.000001513 0.000000210 27 6 0.000001083 -0.000001619 0.000000279 28 6 0.000000118 -0.000001560 0.000000322 29 6 -0.000000557 -0.000001153 0.000000340 30 6 -0.000000234 -0.000000788 0.000000162 31 6 0.000000031 -0.000001953 0.000000168 32 1 0.000000651 0.000001763 -0.000000351 33 1 -0.000001431 0.000002826 -0.000000413 34 1 0.000000518 -0.000000870 0.000000113 35 1 -0.000002345 -0.000001780 0.000000458 36 1 -0.000000669 0.000001041 -0.000000167 37 1 0.000002271 -0.000001342 0.000000091 38 1 0.000002009 -0.000001610 0.000000138 39 1 0.000001604 -0.000002110 0.000000223 40 1 -0.000001231 -0.000000985 0.000000207 41 1 -0.000000798 -0.000000465 0.000000110 42 1 -0.000000668 0.000002282 -0.000000359 43 1 0.000000611 0.000002503 -0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002826 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 0.000000220 RMS 0.000000060 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= -4.05D-11 DEPred=-7.66D-12 R= 5.28D+00 Trust test= 5.28D+00 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-7.80150600D-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= 2.24700260D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 -0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60287 0.00000 0.00000 0.00000 0.00000 2.60287 R15 2.18766 -0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 -0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 -0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 -0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 -0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 -0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 -0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04093 -0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71822 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 0.00000 0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 -0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 -0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10532 0.00000 0.00000 -0.00000 -0.00000 2.10532 A26 2.03695 -0.00000 0.00000 0.00000 0.00000 2.03695 A27 2.14564 0.00000 0.00000 0.00000 0.00000 2.14564 A28 1.94359 0.00000 0.00000 -0.00000 -0.00000 1.94359 A29 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A30 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A31 2.10126 0.00000 0.00000 -0.00000 -0.00000 2.10126 A32 2.08428 -0.00000 0.00000 -0.00000 -0.00000 2.08428 A33 2.09755 -0.00000 0.00000 0.00000 0.00000 2.09755 A34 2.11203 0.00000 0.00000 0.00000 0.00000 2.11204 A35 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A36 2.07906 -0.00000 0.00000 -0.00000 -0.00000 2.07906 A37 2.00525 -0.00000 0.00000 -0.00000 -0.00000 2.00525 A38 2.06947 -0.00000 0.00000 -0.00000 -0.00000 2.06947 A39 2.18534 0.00000 0.00000 0.00000 0.00000 2.18534 A40 2.17335 -0.00000 0.00000 0.00000 0.00000 2.17335 A41 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 A42 2.13774 -0.00000 0.00000 0.00000 0.00000 2.13774 A43 2.07011 0.00000 0.00000 -0.00000 -0.00000 2.07011 A44 2.18258 -0.00000 0.00000 -0.00000 -0.00000 2.18258 A45 2.03519 0.00000 0.00000 0.00000 0.00000 2.03519 A46 2.13598 -0.00000 0.00000 -0.00000 -0.00000 2.13598 A47 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A48 1.94494 0.00000 0.00000 0.00000 0.00000 1.94494 A49 1.99344 0.00000 0.00000 -0.00000 -0.00000 1.99344 A50 2.19265 -0.00000 0.00000 -0.00000 -0.00000 2.19265 A51 2.09703 0.00000 0.00000 0.00000 0.00000 2.09703 A52 1.93297 -0.00000 0.00000 0.00000 0.00000 1.93297 A53 2.10199 0.00000 0.00000 -0.00000 -0.00000 2.10199 A54 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A55 1.99592 0.00000 0.00000 -0.00000 -0.00000 1.99592 A56 2.07780 0.00000 0.00000 -0.00000 -0.00000 2.07780 A57 2.20944 -0.00000 0.00000 0.00000 0.00000 2.20944 A58 2.11776 0.00000 0.00000 0.00000 0.00000 2.11776 A59 2.08670 0.00000 0.00000 -0.00000 -0.00000 2.08670 A60 2.07872 -0.00000 0.00000 -0.00000 -0.00000 2.07872 A61 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A62 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A63 2.07689 0.00000 0.00000 -0.00000 -0.00000 2.07689 A64 2.08816 0.00000 0.00000 0.00000 0.00000 2.08816 A65 2.10397 -0.00000 0.00000 -0.00000 -0.00000 2.10397 A66 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A67 2.09769 0.00000 0.00000 -0.00000 -0.00000 2.09769 A68 2.09157 -0.00000 0.00000 0.00000 0.00000 2.09157 A69 2.09393 -0.00000 0.00000 0.00000 0.00000 2.09393 A70 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A71 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A72 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A73 2.10547 -0.00000 0.00000 0.00000 0.00000 2.10547 A74 2.07582 -0.00000 0.00000 -0.00000 -0.00000 2.07582 A75 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A76 3.14101 0.00000 0.00000 -0.00000 -0.00000 3.14101 A77 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14170 D1 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01085 D2 3.14040 0.00000 0.00000 0.00001 0.00001 3.14041 D3 -0.01220 0.00000 0.00000 0.00000 0.00000 -0.01220 D4 3.12468 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0.00003 0.00003 1.19653 D23 2.27396 0.00000 0.00000 0.00003 0.00003 2.27399 D24 0.12416 0.00000 0.00000 0.00003 0.00003 0.12419 D25 -1.95425 0.00000 0.00000 0.00003 0.00003 -1.95421 D26 -0.00626 -0.00000 0.00000 -0.00000 -0.00000 -0.00626 D27 -3.13652 -0.00000 0.00000 -0.00001 -0.00001 -3.13653 D28 -0.00357 0.00000 0.00000 0.00000 0.00000 -0.00356 D29 -3.13755 0.00000 0.00000 0.00001 0.00001 -3.13754 D30 1.19150 0.00000 0.00000 0.00001 0.00001 1.19151 D31 -1.32026 0.00000 0.00000 0.00001 0.00001 -1.32025 D32 -2.62309 0.00000 0.00000 0.00001 0.00001 -2.62308 D33 -2.98486 0.00000 0.00000 0.00001 0.00001 -2.98485 D34 0.78657 0.00000 0.00000 0.00000 0.00000 0.78657 D35 -0.51626 0.00000 0.00000 0.00001 0.00001 -0.51625 D36 -0.88075 0.00000 0.00000 0.00001 0.00001 -0.88075 D37 2.89068 0.00000 0.00000 0.00001 0.00001 2.89068 D38 1.58785 0.00000 0.00000 0.00001 0.00001 1.58785 D39 -0.04510 0.00000 0.00000 0.00000 0.00000 -0.04509 D40 -2.56303 0.00000 0.00000 0.00000 0.00000 -2.56303 D41 2.45539 0.00000 0.00000 0.00000 0.00000 2.45540 D42 -0.06254 0.00000 0.00000 0.00000 0.00000 -0.06254 D43 0.07343 -0.00000 0.00000 -0.00001 -0.00001 0.07343 D44 2.66170 0.00000 0.00000 -0.00000 -0.00000 2.66170 D45 -2.38732 -0.00000 0.00000 -0.00001 -0.00001 -2.38733 D46 0.20094 0.00000 0.00000 -0.00000 -0.00000 0.20094 D47 -2.88942 -0.00000 0.00000 -0.00001 -0.00001 -2.88943 D48 0.26671 -0.00000 0.00000 -0.00000 -0.00000 0.26671 D49 -0.30207 -0.00000 0.00000 -0.00000 -0.00000 -0.30208 D50 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85406 D51 2.27140 -0.00000 0.00000 -0.00001 -0.00001 2.27139 D52 -0.85565 0.00000 0.00000 -0.00000 -0.00000 -0.85566 D53 0.10087 -0.00000 0.00000 0.00001 0.00001 0.10088 D54 3.08462 0.00000 0.00000 0.00001 0.00001 3.08463 D55 -2.44612 0.00000 0.00000 0.00000 0.00000 -2.44612 D56 0.53763 0.00000 0.00000 0.00000 0.00000 0.53763 D57 1.27398 0.00000 0.00000 0.00001 0.00001 1.27399 D58 -2.02546 0.00000 0.00000 0.00001 0.00001 -2.02545 D59 -0.19238 -0.00000 0.00000 0.00000 0.00000 -0.19238 D60 -2.54931 0.00000 0.00000 0.00000 0.00000 -2.54930 D61 2.32753 -0.00000 0.00000 -0.00000 -0.00000 2.32753 D62 -0.02939 -0.00000 0.00000 0.00000 0.00000 -0.02939 D63 3.13784 0.00000 0.00000 0.00000 0.00000 3.13785 D64 -0.20508 0.00000 0.00000 0.00000 0.00000 -0.20508 D65 -0.01840 0.00000 0.00000 -0.00000 -0.00000 -0.01840 D66 2.92186 -0.00000 0.00000 -0.00000 -0.00000 2.92185 D67 -2.82269 -0.00000 0.00000 -0.00000 -0.00000 -2.82269 D68 0.53623 -0.00000 0.00000 0.00000 0.00000 0.53623 D69 0.51590 -0.00000 0.00000 0.00000 0.00000 0.51590 D70 -2.40836 0.00000 0.00000 0.00000 0.00000 -2.40836 D71 -0.28212 -0.00000 0.00000 -0.00000 -0.00000 -0.28212 D72 2.62557 -0.00000 0.00000 -0.00000 -0.00000 2.62557 D73 2.72193 0.00000 0.00000 -0.00000 -0.00000 2.72193 D74 -0.25477 -0.00000 0.00000 -0.00000 -0.00000 -0.25477 D75 -0.14305 0.00000 0.00000 0.00002 0.00002 -0.14303 D76 2.98583 0.00000 0.00000 0.00003 0.00003 2.98586 D77 1.17345 -0.00000 0.00000 0.00002 0.00002 1.17347 D78 -1.98085 0.00000 0.00000 0.00002 0.00002 -1.98083 D79 -2.75551 -0.00000 0.00000 0.00001 0.00001 -2.75550 D80 0.37337 0.00000 0.00000 0.00002 0.00002 0.37339 D81 0.01168 -0.00000 0.00000 -0.00001 -0.00001 0.01167 D82 -3.13820 -0.00000 0.00000 -0.00001 -0.00001 -3.13821 D83 -3.12470 0.00000 0.00000 -0.00000 -0.00000 -3.12471 D84 0.00860 -0.00000 0.00000 -0.00000 -0.00000 0.00860 D85 -3.00725 -0.00000 0.00000 -0.00005 -0.00005 -3.00730 D86 0.13504 -0.00000 0.00000 -0.00005 -0.00005 0.13499 D87 0.14297 -0.00000 0.00000 -0.00005 -0.00005 0.14293 D88 -2.99792 -0.00000 0.00000 -0.00004 -0.00004 -2.99796 D89 -3.13341 0.00000 0.00000 0.00000 0.00000 -3.13341 D90 0.01837 0.00000 0.00000 -0.00000 -0.00000 0.01837 D91 0.00749 0.00000 0.00000 -0.00000 -0.00000 0.00748 D92 -3.12391 -0.00000 0.00000 -0.00001 -0.00001 -3.12392 D93 3.13492 -0.00000 0.00000 -0.00000 -0.00000 3.13491 D94 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 0.00000 0.00000 0.00000 -0.00599 D96 3.13683 0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12768 0.00000 0.00000 0.00001 0.00001 3.12769 D100 -0.00898 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00337 -0.00000 0.00000 0.00000 0.00000 -0.00337 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.924777D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582888 5.331200 7.264144 2 9 0 -1.125993 7.964974 3.820242 3 9 0 3.877123 9.621360 3.832066 4 8 0 3.100046 5.639927 4.899415 5 1 0 3.275050 5.388970 3.970570 6 7 0 5.296556 7.400549 0.961289 7 7 0 4.415991 5.999743 2.488743 8 7 0 4.967711 7.072040 3.097026 9 7 0 2.037255 7.549111 8.475044 10 7 0 -0.334725 9.377317 15.478906 11 6 0 4.635363 6.244801 1.209149 12 6 0 5.483617 7.895690 2.170857 13 6 0 4.926132 7.189490 4.545745 14 6 0 3.519082 6.945274 5.055736 15 6 0 2.407040 8.020747 4.910700 16 6 0 1.047499 7.532811 4.565281 17 6 0 0.103328 8.392348 4.139275 18 6 0 0.339788 9.824220 4.264419 19 6 0 1.628898 10.191360 4.202003 20 6 0 2.656152 9.361249 4.347058 21 6 0 3.043511 7.598248 6.287088 22 6 0 2.260655 6.935963 7.350812 23 6 0 0.956790 5.544707 8.846191 24 6 0 1.298777 6.773328 9.341066 25 6 0 0.947365 7.316157 10.666788 26 6 0 0.338689 6.517182 11.643189 27 6 0 0.005244 7.042966 12.881111 28 6 0 0.283806 8.385918 13.160679 29 6 0 0.896912 9.192548 12.196422 30 6 0 1.224979 8.656949 10.959957 31 6 0 -0.058822 8.935571 14.445020 32 1 0 4.306247 5.565865 0.436125 33 1 0 5.967404 8.828023 2.423268 34 1 0 0.817131 6.480102 4.671923 35 1 0 -0.478051 10.459509 4.598627 36 1 0 3.666303 8.391673 6.688363 37 1 0 0.375604 4.764117 9.314524 38 1 0 0.129950 5.471831 11.442352 39 1 0 -0.464856 6.421805 13.635118 40 1 0 1.110939 10.231568 12.420678 41 1 0 1.699889 9.271316 10.204322 42 1 0 5.297166 8.175364 4.815671 43 1 0 5.570568 6.422107 4.984039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112266 0.000000 3 F 5.953835 5.270192 0.000000 4 O 2.826487 4.942657 4.194626 0.000000 5 H 3.703293 5.101723 4.277242 0.977936 0.000000 6 N 7.602600 7.052752 3.897197 4.840794 4.145927 7 N 5.592663 6.028980 3.900128 2.769931 1.967384 8 N 5.643796 6.201096 2.868570 2.964410 2.541831 9 N 2.567461 5.643249 5.407086 4.190421 5.146710 10 N 9.355780 11.770526 12.387418 11.734197 12.703511 11 C 6.842166 6.555152 4.342323 4.042416 3.195050 12 C 6.908971 6.812651 2.884159 4.267893 3.794784 13 C 4.692571 6.144587 2.742945 2.420913 2.509735 14 C 3.351290 4.913548 2.964287 1.379840 1.912908 15 C 3.667641 3.697909 2.426223 2.479655 2.926352 16 C 3.523861 2.337929 3.592550 2.812046 3.148288 17 C 4.617850 1.340022 3.980751 4.139318 4.371335 18 C 5.543543 2.408859 3.569429 5.052776 5.326683 19 C 5.744561 3.562578 2.348675 4.833860 5.081961 20 C 5.089458 4.065924 1.350424 3.788189 4.037794 21 C 2.868373 4.858454 3.288621 2.400802 3.209482 22 C 1.744174 4.999317 4.712313 2.897176 3.853338 23 C 1.714776 5.954481 7.091467 4.492177 5.400950 24 C 2.544417 6.146465 6.716266 4.925183 5.887642 25 C 3.990229 7.182964 7.785298 6.380154 7.346529 26 C 4.704319 8.089493 9.119764 7.339834 8.292416 27 C 6.080248 9.177644 10.174713 8.674894 9.634577 28 C 6.766686 9.455607 10.072799 9.149872 10.118663 29 C 6.301423 8.703992 8.889769 8.409591 9.369492 30 C 4.984750 7.548605 7.666211 7.024846 7.983358 31 C 8.200713 10.722259 11.340052 10.581035 11.550203 32 H 7.354835 6.834998 5.306939 4.623999 3.686050 33 H 7.408498 7.280979 2.642606 4.951464 4.633573 34 H 2.937001 2.589582 4.465021 2.443225 2.779178 35 H 6.136123 2.692288 4.500850 6.010126 6.339604 36 H 3.746817 5.601275 3.116891 3.330628 4.068869 37 H 2.446053 6.533561 8.118546 5.261446 6.111879 38 H 4.425859 8.117248 9.443323 7.187472 8.107160 39 H 6.780264 9.957423 11.188823 9.467437 10.414275 40 H 7.129249 9.171086 9.043694 9.033776 9.976896 41 H 4.917606 7.102719 6.743036 6.579473 7.510885 42 H 5.280166 6.503238 2.252754 3.356008 3.545016 43 H 4.721287 6.969848 3.798686 2.592768 2.713649 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191559 6.625309 6.143147 0.000000 10 N 15.696501 14.238035 13.665325 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825894 15.431799 12 C 1.320307 2.198975 1.342515 7.193074 14.599744 13 C 3.609721 2.430432 1.454067 4.890228 12.328715 14 C 4.486780 2.878876 2.439497 3.775195 11.375813 15 C 4.932727 3.739815 3.278185 3.614378 11.002024 16 C 5.573216 4.243706 4.211431 4.033129 11.154370 17 C 6.168702 5.200758 5.147011 4.821827 11.390755 18 C 6.430738 5.864731 5.509534 5.078078 11.243639 19 C 5.634055 5.317217 4.700937 5.040547 11.475497 20 C 4.720117 4.224937 3.485163 4.550511 11.526650 21 C 5.786142 4.343540 3.762438 2.408758 9.953245 22 C 7.089325 5.400156 5.043943 1.299907 8.874803 23 C 9.189636 7.251915 7.174478 2.307117 7.768515 24 C 9.305713 7.567680 7.248334 1.377382 6.864559 25 C 10.635755 8.980240 8.574618 2.458834 5.389677 26 C 11.809478 10.034740 9.735123 3.739939 4.831830 27 C 13.046379 11.337738 10.970654 4.878389 3.509033 28 C 13.225874 11.690124 11.177762 5.072475 2.596079 29 C 12.198210 10.808189 10.191515 4.224916 3.510808 30 C 10.868746 9.434233 8.851309 2.839346 4.834512 31 C 14.589290 13.099450 12.550529 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585209 16.197255 33 H 2.150605 3.226506 2.129979 7.328416 14.507524 34 H 5.889081 4.236604 4.478617 4.134636 11.247734 35 H 7.478873 6.949299 6.586810 5.461116 10.934906 36 H 6.036508 4.890825 4.041386 2.560456 9.708418 37 H 10.047044 8.027626 8.066675 3.349926 7.732127 38 H 11.843414 9.940621 9.777989 4.093631 5.635824 39 H 13.956280 12.175486 11.873794 5.844462 3.485906 40 H 12.524043 11.290485 10.572975 4.860213 3.488904 41 H 10.093039 8.809685 8.125831 2.463779 5.654391 42 H 3.931488 3.305206 2.068721 4.940670 12.118889 43 H 4.149090 2.781715 2.084867 5.093286 12.399516 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066077 3.617350 1.516418 0.000000 15 C 4.671284 4.121615 2.677687 1.553806 0.000000 16 C 5.078913 5.054117 3.893848 2.587367 1.485177 17 C 5.808351 5.750553 4.987137 3.821165 2.457697 18 C 6.371725 5.878878 5.296744 4.361469 2.818461 19 C 5.794078 4.924888 4.472263 3.852107 2.412326 20 C 4.845204 3.857237 3.147829 2.661542 1.475362 21 C 5.491018 4.794367 2.596849 1.472674 1.574181 22 C 6.620948 6.175799 3.877814 2.617459 2.674384 23 C 8.505671 8.401153 6.079048 4.784817 4.870533 24 C 8.805692 8.377618 6.027105 4.829427 4.734178 25 C 10.207647 9.648538 7.301630 6.183460 5.979936 26 C 11.287373 10.867182 8.477638 7.327530 7.201749 27 C 12.582121 12.060235 9.680648 8.578641 8.381654 28 C 12.898043 12.167767 9.858992 8.844917 8.526642 29 C 11.974364 11.100976 8.875794 7.931923 7.532287 30 C 10.607895 9.796111 7.549443 6.561445 6.196412 31 C 14.299088 13.507593 11.220259 10.243111 9.890432 32 H 1.080202 3.134259 4.461995 4.884998 5.445664 33 H 3.149835 1.080281 2.876447 4.058191 4.417602 34 H 5.159948 5.480449 4.171696 2.768436 2.226750 35 H 7.443072 6.928833 6.316725 5.341897 3.790606 36 H 5.964052 4.894537 2.761019 2.186141 2.209844 37 H 9.275509 9.323655 7.023603 5.725048 5.841750 38 H 11.207795 10.977134 8.574200 7.378760 7.371878 39 H 13.433103 12.999460 10.595697 9.473730 9.323083 40 H 12.410248 11.385758 9.264152 8.416724 7.935199 41 H 9.934281 8.985850 6.838284 5.935306 5.485108 42 H 4.143918 2.666088 1.087416 2.175393 2.895818 43 H 3.893050 3.176948 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359607 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636848 3.726711 4.044287 3.615652 2.649894 22 C 3.096314 4.133895 4.643014 4.572934 3.880846 23 C 4.720909 5.567093 6.299806 6.603908 6.139709 24 C 4.842322 5.577540 5.999995 6.180767 5.786183 25 C 6.106173 6.669258 6.902887 7.108074 6.858669 26 C 7.185451 7.738241 8.085960 8.398540 8.166571 27 C 8.395194 8.845911 9.060611 9.374196 9.232108 28 C 8.671326 9.023212 9.011953 9.237249 9.179282 29 C 7.811000 8.135583 7.976595 8.089756 8.045862 30 C 6.495158 6.917356 6.853927 6.941722 6.802553 31 C 10.039967 10.321326 10.227083 10.456806 10.465234 32 H 5.615892 6.274302 6.965789 6.537985 5.694133 33 H 5.520078 6.125511 6.004357 4.883157 3.866482 34 H 1.082884 2.109482 3.402504 3.827953 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380941 4.358141 3.684003 2.728038 37 H 5.538269 6.326247 7.149090 7.560660 7.142146 38 H 7.237654 7.865434 8.397025 8.771741 8.476583 39 H 9.261938 9.714778 10.001694 10.371934 10.229813 40 H 8.306298 8.542813 8.202754 8.235078 8.266105 41 H 5.936901 6.332960 6.118662 6.072837 5.935492 42 H 4.305257 5.242189 5.253398 4.230486 2.932725 43 H 4.676235 5.872495 6.281185 5.509593 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096932 4.721635 3.025055 2.507419 1.400788 27 C 7.281520 5.973487 4.408038 3.778605 2.421870 28 C 7.448668 6.305939 5.209625 4.268496 2.793599 29 C 6.486132 5.516513 4.953219 3.763931 2.421398 30 C 5.124803 4.130417 3.771734 2.484810 1.400264 31 C 8.829766 7.726979 6.623920 5.706901 4.232016 32 H 6.321302 7.339926 9.052543 9.476329 10.909265 33 H 4.999061 6.449850 8.782958 8.594985 9.769449 34 H 2.969137 3.077015 4.280069 4.703069 6.054284 35 H 4.841396 5.243130 6.652507 6.263846 6.981049 36 H 1.085548 2.129266 4.483625 3.906539 4.937329 37 H 4.931064 3.482313 1.080016 2.211308 2.944221 38 H 6.291838 4.839865 2.725624 2.734128 2.161297 39 H 8.227162 6.869154 5.071903 4.655411 3.406643 40 H 6.949111 6.155194 5.896388 4.634514 3.406246 41 H 4.466452 3.729725 4.035384 2.673208 2.145416 42 H 2.752652 4.145292 6.481073 6.199356 7.341292 43 H 3.076892 4.101364 6.080542 6.111893 7.380174 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926643 13.249835 13.639906 12.770316 11.392983 33 H 11.046690 12.169645 12.156922 11.016229 9.767032 34 H 6.987763 8.268419 8.716396 7.998863 6.666662 35 H 8.113868 8.972507 8.842451 7.824462 6.827595 36 H 6.255960 7.319323 7.302890 6.216883 4.927164 37 H 2.915010 4.248630 5.283823 5.309246 4.310803 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599480 9.712779 9.737416 8.652883 7.386940 43 H 8.469114 9.681015 9.932968 9.029777 7.719473 31 32 33 34 35 31 C 0.000000 32 H 15.055162 0.000000 33 H 13.448029 4.165316 0.000000 34 H 10.114844 5.563430 6.090525 0.000000 35 H 9.972443 8.010223 6.995557 4.185516 0.000000 36 H 8.621955 6.890951 4.865851 3.979688 5.081202 37 H 6.626594 9.742625 9.760788 4.969235 7.443514 38 H 4.587935 11.772312 11.255388 6.879501 8.490180 39 H 2.672046 14.060920 13.147982 9.054599 9.897545 40 H 2.673183 13.251728 11.202830 8.614118 7.985070 41 H 4.603185 10.767597 8.885549 6.259199 6.130175 42 H 11.044858 5.193441 2.568808 4.792211 6.214302 43 H 11.292374 4.797414 3.536023 4.764026 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605428 2.255849 0.000000 39 H 8.318910 4.703385 2.462614 0.000000 40 H 6.540225 6.331029 4.957273 4.297940 0.000000 41 H 4.123411 4.781246 4.293426 4.957438 2.486199 42 H 2.492685 7.489864 8.827350 10.679818 8.921245 43 H 3.226475 6.963454 8.497833 10.548342 9.471214 41 42 43 41 H 0.000000 42 H 6.571078 0.000000 43 H 7.095879 1.782416 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): 0.3255879 0.0636695 0.0617263 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 2864.6323818824 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000081 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 418. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 3330 3251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 418. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 3330 3251. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001707 -0.000000430 0.000000024 2 9 -0.000000577 -0.000002193 0.000000401 3 9 -0.000001740 0.000001295 -0.000000150 4 8 0.000001062 0.000000809 -0.000000001 5 1 0.000001257 0.000000902 -0.000000372 6 7 -0.000000778 0.000002431 -0.000000349 7 7 0.000000724 0.000001791 -0.000000426 8 7 -0.000000053 0.000002239 -0.000000228 9 7 0.000000156 -0.000000162 0.000000033 10 7 -0.000000198 -0.000002122 0.000000359 11 6 0.000000300 0.000001863 -0.000000474 12 6 -0.000000689 0.000002497 -0.000000329 13 6 -0.000000091 0.000002089 -0.000000446 14 6 0.000000388 0.000001035 -0.000000215 15 6 -0.000000587 0.000000163 0.000000012 16 6 -0.000000319 -0.000000704 0.000000100 17 6 -0.000000905 -0.000001311 0.000000299 18 6 -0.000001859 -0.000001254 0.000000309 19 6 -0.000002304 -0.000000279 0.000000152 20 6 -0.000001501 0.000000538 0.000000073 21 6 -0.000000015 0.000000541 -0.000000049 22 6 0.000000312 0.000000099 -0.000000115 23 6 0.000001542 -0.000000849 0.000000000 24 6 0.000000972 -0.000000727 0.000000115 25 6 0.000000620 -0.000001050 0.000000130 26 6 0.000001272 -0.000001459 0.000000235 27 6 0.000001110 -0.000001753 0.000000187 28 6 0.000000207 -0.000001554 0.000000242 29 6 -0.000000542 -0.000001143 0.000000192 30 6 -0.000000290 -0.000000758 0.000000188 31 6 -0.000000160 -0.000001864 0.000000298 32 1 0.000000702 0.000001769 -0.000000330 33 1 -0.000001382 0.000002901 -0.000000392 34 1 0.000000519 -0.000000871 0.000000104 35 1 -0.000002302 -0.000001795 0.000000402 36 1 -0.000000529 0.000001108 -0.000000140 37 1 0.000002314 -0.000001384 0.000000132 38 1 0.000002066 -0.000001644 0.000000163 39 1 0.000001633 -0.000002139 0.000000269 40 1 -0.000001208 -0.000000963 0.000000224 41 1 -0.000000789 -0.000000455 0.000000115 42 1 -0.000000655 0.000002322 -0.000000333 43 1 0.000000607 0.000002473 -0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002901 RMS 0.000001103 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 0.000000043 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= 3.96D-11 DEPred=-2.92D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-2.75441307D-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= 2.24700275D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60287 -0.00000 0.00000 -0.00000 -0.00000 2.60287 R15 2.18766 -0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 -0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 -0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 -0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 -0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 -0.00000 -0.00000 2.09573 A7 2.27677 0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90258 -0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 -0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10532 -0.00000 0.00000 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2.18258 0.00000 0.00000 0.00000 0.00000 2.18258 A45 2.03519 -0.00000 0.00000 -0.00000 -0.00000 2.03519 A46 2.13598 0.00000 0.00000 0.00000 0.00000 2.13598 A47 1.93799 -0.00000 0.00000 0.00000 0.00000 1.93799 A48 1.94494 -0.00000 0.00000 -0.00000 -0.00000 1.94494 A49 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A50 2.19265 0.00000 0.00000 0.00000 0.00000 2.19265 A51 2.09703 -0.00000 0.00000 -0.00000 -0.00000 2.09703 A52 1.93297 -0.00000 0.00000 -0.00000 -0.00000 1.93297 A53 2.10199 0.00000 0.00000 0.00000 0.00000 2.10199 A54 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A55 1.99592 -0.00000 0.00000 0.00000 0.00000 1.99592 A56 2.07780 -0.00000 0.00000 0.00000 0.00000 2.07780 A57 2.20944 0.00000 0.00000 -0.00000 -0.00000 2.20944 A58 2.11776 0.00000 0.00000 -0.00000 -0.00000 2.11776 A59 2.08670 -0.00000 0.00000 -0.00000 -0.00000 2.08670 A60 2.07872 0.00000 0.00000 0.00000 0.00000 2.07872 A61 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A62 2.09928 0.00000 0.00000 -0.00000 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0.00000 0.00000 3.12468 D5 -0.87622 0.00000 0.00000 0.00001 0.00001 -0.87621 D6 1.67596 -0.00000 0.00000 0.00001 0.00001 1.67597 D7 2.89627 -0.00000 0.00000 0.00001 0.00001 2.89628 D8 -0.00765 0.00000 0.00000 0.00000 0.00000 -0.00765 D9 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D10 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D11 -3.12491 -0.00000 0.00000 -0.00000 -0.00000 -3.12491 D12 -0.00034 -0.00000 0.00000 -0.00000 -0.00000 -0.00034 D13 3.13386 -0.00000 0.00000 -0.00000 -0.00000 3.13386 D14 0.00506 -0.00000 0.00000 -0.00000 -0.00000 0.00506 D15 -3.13656 -0.00000 0.00000 -0.00000 -0.00000 -3.13656 D16 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D17 3.12794 0.00000 0.00000 0.00000 0.00000 3.12794 D18 -3.13764 0.00000 0.00000 0.00000 0.00000 -3.13764 D19 -0.00525 -0.00000 0.00000 0.00000 0.00000 -0.00525 D20 -0.85845 -0.00000 0.00000 -0.00001 -0.00001 -0.85846 D21 -3.00825 -0.00000 0.00000 -0.00001 -0.00001 -3.00826 D22 1.19653 -0.00000 0.00000 -0.00001 -0.00001 1.19652 D23 2.27399 -0.00000 0.00000 -0.00001 -0.00001 2.27397 D24 0.12419 -0.00000 0.00000 -0.00001 -0.00001 0.12418 D25 -1.95421 -0.00000 0.00000 -0.00001 -0.00001 -1.95423 D26 -0.00626 0.00000 0.00000 0.00000 0.00000 -0.00626 D27 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D28 -0.00356 -0.00000 0.00000 -0.00000 -0.00000 -0.00356 D29 -3.13754 -0.00000 0.00000 -0.00000 -0.00000 -3.13754 D30 1.19151 -0.00000 0.00000 -0.00000 -0.00000 1.19150 D31 -1.32025 -0.00000 0.00000 -0.00000 -0.00000 -1.32026 D32 -2.62308 -0.00000 0.00000 -0.00000 -0.00000 -2.62308 D33 -2.98485 -0.00000 0.00000 -0.00000 -0.00000 -2.98486 D34 0.78657 -0.00000 0.00000 -0.00000 -0.00000 0.78657 D35 -0.51625 0.00000 0.00000 -0.00000 -0.00000 -0.51626 D36 -0.88075 -0.00000 0.00000 -0.00000 -0.00000 -0.88075 D37 2.89068 -0.00000 0.00000 -0.00000 -0.00000 2.89068 D38 1.58785 -0.00000 0.00000 -0.00000 -0.00000 1.58785 D39 -0.04509 -0.00000 0.00000 -0.00000 -0.00000 -0.04510 D40 -2.56303 -0.00000 0.00000 -0.00000 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D59 -0.19238 -0.00000 0.00000 -0.00000 -0.00000 -0.19238 D60 -2.54930 -0.00000 0.00000 -0.00000 -0.00000 -2.54930 D61 2.32753 -0.00000 0.00000 -0.00000 -0.00000 2.32753 D62 -0.02939 -0.00000 0.00000 -0.00000 -0.00000 -0.02939 D63 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D64 -0.20508 0.00000 0.00000 0.00000 0.00000 -0.20508 D65 -0.01840 -0.00000 0.00000 0.00000 0.00000 -0.01840 D66 2.92185 0.00000 0.00000 0.00000 0.00000 2.92186 D67 -2.82269 0.00000 0.00000 0.00000 0.00000 -2.82269 D68 0.53623 0.00000 0.00000 0.00000 0.00000 0.53623 D69 0.51590 0.00000 0.00000 0.00000 0.00000 0.51590 D70 -2.40836 -0.00000 0.00000 -0.00000 -0.00000 -2.40836 D71 -0.28212 -0.00000 0.00000 -0.00000 -0.00000 -0.28212 D72 2.62557 0.00000 0.00000 0.00000 0.00000 2.62557 D73 2.72193 -0.00000 0.00000 -0.00000 -0.00000 2.72193 D74 -0.25477 0.00000 0.00000 0.00000 0.00000 -0.25477 D75 -0.14303 0.00000 0.00000 -0.00001 -0.00001 -0.14304 D76 2.98586 -0.00000 0.00000 -0.00001 -0.00001 2.98584 D77 1.17347 0.00000 0.00000 -0.00001 -0.00001 1.17346 D78 -1.98083 -0.00000 0.00000 -0.00001 -0.00001 -1.98084 D79 -2.75550 0.00000 0.00000 -0.00001 -0.00001 -2.75551 D80 0.37339 -0.00000 0.00000 -0.00001 -0.00001 0.37338 D81 0.01167 0.00000 0.00000 0.00000 0.00000 0.01168 D82 -3.13821 0.00000 0.00000 0.00000 0.00000 -3.13821 D83 -3.12471 -0.00000 0.00000 0.00000 0.00000 -3.12471 D84 0.00860 -0.00000 0.00000 0.00000 0.00000 0.00860 D85 -3.00730 0.00000 0.00000 0.00002 0.00002 -3.00729 D86 0.13499 0.00000 0.00000 0.00001 0.00001 0.13501 D87 0.14293 0.00000 0.00000 0.00002 0.00002 0.14294 D88 -2.99796 0.00000 0.00000 0.00001 0.00001 -2.99795 D89 -3.13341 -0.00000 0.00000 -0.00000 -0.00000 -3.13341 D90 0.01837 -0.00000 0.00000 0.00000 0.00000 0.01837 D91 0.00748 -0.00000 0.00000 0.00000 0.00000 0.00748 D92 -3.12392 0.00000 0.00000 0.00000 0.00000 -3.12392 D93 3.13491 0.00000 0.00000 0.00000 0.00000 3.13491 D94 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D95 -0.00599 -0.00000 0.00000 -0.00000 -0.00000 -0.00599 D96 3.13684 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12769 -0.00000 0.00000 -0.00000 -0.00000 3.12769 D100 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D103 3.13534 -0.00000 0.00000 -0.00000 -0.00000 3.13534 D104 -0.00337 0.00000 0.00000 -0.00000 -0.00000 -0.00337 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.342599D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582859 5.331212 7.264135 2 9 0 -1.125992 7.964978 3.820212 3 9 0 3.877123 9.621363 3.832066 4 8 0 3.100039 5.639932 4.899414 5 1 0 3.275054 5.388971 3.970573 6 7 0 5.296566 7.400540 0.961298 7 7 0 4.416016 5.999728 2.488755 8 7 0 4.967718 7.072037 3.097035 9 7 0 2.037241 7.549116 8.475041 10 7 0 -0.334686 9.377300 15.478927 11 6 0 4.635390 6.244783 1.209160 12 6 0 5.483616 7.895689 2.170864 13 6 0 4.926128 7.189494 4.545753 14 6 0 3.519074 6.945278 5.055737 15 6 0 2.407033 8.020752 4.910694 16 6 0 1.047494 7.532815 4.565265 17 6 0 0.103326 8.392353 4.139254 18 6 0 0.339786 9.824224 4.264398 19 6 0 1.628896 10.191364 4.201991 20 6 0 2.656149 9.361253 4.347052 21 6 0 3.043496 7.598253 6.287085 22 6 0 2.260636 6.935970 7.350806 23 6 0 0.956765 5.544717 8.846184 24 6 0 1.298762 6.773334 9.341063 25 6 0 0.947360 7.316158 10.666789 26 6 0 0.338699 6.517178 11.643195 27 6 0 0.005265 7.042958 12.881122 28 6 0 0.283821 8.385911 13.160689 29 6 0 0.896913 9.192546 12.196427 30 6 0 1.224970 8.656951 10.959958 31 6 0 -0.058794 8.935559 14.445036 32 1 0 4.306288 5.565838 0.436138 33 1 0 5.967389 8.828031 2.423273 34 1 0 0.817125 6.480106 4.671906 35 1 0 -0.478056 10.459513 4.598600 36 1 0 3.666287 8.391678 6.688362 37 1 0 0.375575 4.764129 9.314516 38 1 0 0.129967 5.471825 11.442359 39 1 0 -0.464822 6.421792 13.635133 40 1 0 1.110937 10.231567 12.420684 41 1 0 1.699869 9.271322 10.204319 42 1 0 5.297158 8.175369 4.815678 43 1 0 5.570562 6.422113 4.984055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112261 0.000000 3 F 5.953835 5.270191 0.000000 4 O 2.826490 4.942657 4.194626 0.000000 5 H 3.703298 5.101728 4.277244 0.977936 0.000000 6 N 7.602599 7.052747 3.897201 4.840789 4.145921 7 N 5.592669 6.029000 3.900144 2.769933 1.967385 8 N 5.643799 6.201099 2.868576 2.964409 2.541828 9 N 2.567461 5.643264 5.407088 4.190422 5.146712 10 N 9.355780 11.770576 12.387424 11.734196 12.703512 11 C 6.842169 6.555165 4.342337 4.042415 3.195047 12 C 6.908970 6.812641 2.884156 4.267888 3.794778 13 C 4.692575 6.144587 2.742945 2.420913 2.509733 14 C 3.351293 4.913548 2.964287 1.379839 1.912909 15 C 3.667639 3.697909 2.426223 2.479655 2.926356 16 C 3.523857 2.337929 3.592550 2.812046 3.148294 17 C 4.617844 1.340022 3.980751 4.139318 4.371340 18 C 5.543538 2.408859 3.569429 5.052776 5.326688 19 C 5.744557 3.562577 2.348675 4.833860 5.081966 20 C 5.089456 4.065924 1.350424 3.788189 4.037798 21 C 2.868373 4.858455 3.288621 2.400802 3.209483 22 C 1.744174 4.999320 4.712313 2.897177 3.853340 23 C 1.714776 5.954489 7.091467 4.492180 5.400954 24 C 2.544416 6.146483 6.716268 4.925184 5.887644 25 C 3.990229 7.182992 7.785301 6.380154 7.346531 26 C 4.704319 8.089532 9.119767 7.339833 8.292417 27 C 6.080248 9.177688 10.174718 8.674893 9.634577 28 C 6.766686 9.455648 10.072804 9.149872 10.118665 29 C 6.301423 8.704025 8.889774 8.409592 9.369494 30 C 4.984750 7.548631 7.666215 7.024847 7.983361 31 C 8.200712 10.722305 11.340058 10.581034 11.550204 32 H 7.354840 6.835020 5.306956 4.623999 3.686049 33 H 7.408495 7.280958 2.642590 4.951459 4.633566 34 H 2.936999 2.589582 4.465021 2.443225 2.779183 35 H 6.136116 2.692288 4.500850 6.010126 6.339610 36 H 3.746818 5.601277 3.116891 3.330628 4.068869 37 H 2.446053 6.533569 8.118548 5.261450 6.111885 38 H 4.425858 8.117289 9.443326 7.187469 8.107159 39 H 6.780264 9.957473 11.188828 9.467435 10.414275 40 H 7.129248 9.171117 9.043699 9.033777 9.976899 41 H 4.917605 7.102736 6.743039 6.579475 7.510889 42 H 5.280170 6.503236 2.252751 3.356008 3.545014 43 H 4.721293 6.969849 3.798685 2.592770 2.713648 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191558 6.625315 6.143147 0.000000 10 N 15.696501 14.238038 13.665320 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825899 15.431803 12 C 1.320307 2.198975 1.342515 7.193071 14.599738 13 C 3.609721 2.430432 1.454067 4.890225 12.328704 14 C 4.486778 2.878883 2.439498 3.775195 11.375812 15 C 4.932726 3.739831 3.278189 3.614383 11.002036 16 C 5.573212 4.243724 4.211433 4.033140 11.154396 17 C 6.168698 5.200778 5.147015 4.821839 11.390793 18 C 6.430738 5.864753 5.509539 5.078089 11.243678 19 C 5.634057 5.317239 4.700943 5.040554 11.475523 20 C 4.720120 4.224956 3.485169 4.550515 11.526664 21 C 5.786141 4.343547 3.762440 2.408758 9.953244 22 C 7.089324 5.400163 5.043945 1.299907 8.874803 23 C 9.189635 7.251921 7.174480 2.307117 7.768514 24 C 9.305713 7.567685 7.248334 1.377382 6.864559 25 C 10.635754 8.980245 8.574616 2.458834 5.389677 26 C 11.809476 10.034742 9.735119 3.739938 4.831830 27 C 13.046377 11.337740 10.970649 4.878388 3.509033 28 C 13.225873 11.690128 11.177759 5.072475 2.596079 29 C 12.198212 10.808195 10.191514 4.224917 3.510808 30 C 10.868747 9.434240 8.851309 2.839347 4.834512 31 C 14.589289 13.099454 12.550525 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585216 16.197265 33 H 2.150605 3.226506 2.129980 7.328410 14.507513 34 H 5.889075 4.236617 4.478618 4.134647 11.247760 35 H 7.478873 6.949321 6.586816 5.461129 10.934956 36 H 6.036508 4.890830 4.041387 2.560454 9.708412 37 H 10.047043 8.027632 8.066677 3.349925 7.732126 38 H 11.843409 9.940620 9.777983 4.093630 5.635824 39 H 13.956276 12.175486 11.873787 5.844461 3.485906 40 H 12.524046 11.290492 10.572976 4.860214 3.488903 41 H 10.093042 8.809694 8.125834 2.463781 5.654390 42 H 3.931489 3.305207 2.068721 4.940667 12.118877 43 H 4.149093 2.781709 2.084866 5.093277 12.399493 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066080 3.617347 1.516419 0.000000 15 C 4.671294 4.121610 2.677687 1.553807 0.000000 16 C 5.078924 5.054109 3.893848 2.587367 1.485177 17 C 5.808365 5.750544 4.987137 3.821165 2.457697 18 C 6.371742 5.878871 5.296744 4.361470 2.818461 19 C 5.794096 4.924883 4.472263 3.852107 2.412326 20 C 4.845219 3.857233 3.147829 2.661542 1.475363 21 C 5.491022 4.794365 2.596849 1.472674 1.574180 22 C 6.620952 6.175797 3.877814 2.617460 2.674384 23 C 8.505675 8.401152 6.079049 4.784819 4.870535 24 C 8.805696 8.377615 6.027102 4.829427 4.734183 25 C 10.207651 9.648534 7.301624 6.183459 5.979944 26 C 11.287375 10.867177 8.477629 7.327528 7.201758 27 C 12.582123 12.060228 9.680637 8.578639 8.381664 28 C 12.898047 12.167763 9.858983 8.844916 8.526652 29 C 11.974371 11.100973 8.875787 7.931923 7.532296 30 C 10.607901 9.796109 7.549439 6.561446 6.196420 31 C 14.299092 13.507588 11.220249 10.243110 9.890443 32 H 1.080202 3.134259 4.461995 4.885003 5.445679 33 H 3.149835 1.080281 2.876448 4.058185 4.417589 34 H 5.159954 5.480440 4.171696 2.768436 2.226750 35 H 7.443089 6.928826 6.316726 5.341897 3.790607 36 H 5.964057 4.894536 2.761018 2.186141 2.209845 37 H 9.275513 9.323653 7.023604 5.725050 5.841752 38 H 11.207794 10.977126 8.574189 7.378757 7.371886 39 H 13.433104 12.999452 10.595685 9.473727 9.323093 40 H 12.410257 11.385757 9.264147 8.416725 7.935208 41 H 9.934289 8.985850 6.838284 5.935309 5.485114 42 H 4.143919 2.666088 1.087416 2.175393 2.895817 43 H 3.893048 3.176953 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636849 3.726711 4.044287 3.615652 2.649894 22 C 3.096316 4.133897 4.643015 4.572934 3.880846 23 C 4.720914 5.567098 6.299809 6.603909 6.139710 24 C 4.842333 5.577554 6.000007 6.180775 5.786187 25 C 6.106190 6.669281 6.902908 7.108088 6.858676 26 C 7.185472 7.738270 8.085988 8.398558 8.166581 27 C 8.395217 8.845945 9.060644 9.374218 9.232119 28 C 8.671348 9.023244 9.011985 9.237271 9.179294 29 C 7.811019 8.135609 7.976621 8.089774 8.045872 30 C 6.495173 6.917377 6.853947 6.941736 6.802561 31 C 10.039992 10.321362 10.227120 10.456831 10.465248 32 H 5.615909 6.274324 6.965814 6.538009 5.694154 33 H 5.520062 6.125491 6.004337 4.883138 3.866466 34 H 1.082884 2.109482 3.402504 3.827953 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478975 4.380942 4.358142 3.684003 2.728038 37 H 5.538274 6.326252 7.149093 7.560662 7.142147 38 H 7.237676 7.865465 8.397054 8.771759 8.476593 39 H 9.261964 9.714815 10.001730 10.371958 10.229826 40 H 8.306316 8.542838 8.202780 8.235096 8.266115 41 H 5.936912 6.332974 6.118675 6.072846 5.935498 42 H 4.305256 5.242187 5.253396 4.230484 2.932722 43 H 4.676236 5.872495 6.281185 5.509592 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540215 1.475023 0.000000 26 C 6.096931 4.721634 3.025055 2.507419 1.400788 27 C 7.281519 5.973486 4.408038 3.778604 2.421870 28 C 7.448667 6.305939 5.209625 4.268496 2.793599 29 C 6.486132 5.516513 4.953218 3.763931 2.421398 30 C 5.124804 4.130418 3.771733 2.484810 1.400264 31 C 8.829765 7.726979 6.623920 5.706901 4.232016 32 H 6.321308 7.339931 9.052548 9.476336 10.909273 33 H 4.999055 6.449845 8.782954 8.594979 9.769442 34 H 2.969139 3.077019 4.280076 4.703083 6.054302 35 H 4.841397 5.243131 6.652511 6.263861 6.981075 36 H 1.085548 2.129266 4.483624 3.906537 4.937325 37 H 4.931064 3.482313 1.080016 2.211308 2.944220 38 H 6.291836 4.839863 2.725625 2.734128 2.161297 39 H 8.227160 6.869153 5.071903 4.655411 3.406643 40 H 6.949112 6.155195 5.896387 4.634514 3.406246 41 H 4.466454 3.729727 4.035383 2.673208 2.145417 42 H 2.752652 4.145293 6.481074 6.199353 7.341286 43 H 3.076890 4.101362 6.080541 6.111885 7.380161 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926649 13.249842 13.639914 12.770327 11.392993 33 H 11.046681 12.169635 12.156913 11.016222 9.767026 34 H 6.987786 8.268443 8.716419 7.998882 6.666678 35 H 8.113903 8.972548 8.842492 7.824495 6.827621 36 H 6.255954 7.319317 7.302885 6.216880 4.927162 37 H 2.915011 4.248631 5.283822 5.309245 4.310802 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874003 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083499 42 H 8.599471 9.712769 9.737407 8.652876 7.386936 43 H 8.469095 9.680994 9.932949 9.029762 7.719462 31 32 33 34 35 31 C 0.000000 32 H 15.055171 0.000000 33 H 13.448020 4.165316 0.000000 34 H 10.114868 5.563441 6.090510 0.000000 35 H 9.972488 8.010249 6.995537 4.185516 0.000000 36 H 8.621950 6.890957 4.865847 3.979690 5.081203 37 H 6.626593 9.742630 9.760784 4.969243 7.443517 38 H 4.587935 11.772315 11.255378 6.879524 8.490215 39 H 2.672045 14.060926 13.147971 9.054625 9.897591 40 H 2.673183 13.251741 11.202824 8.614136 7.985102 41 H 4.603185 10.767609 8.885545 6.259211 6.130191 42 H 11.044847 5.193442 2.568809 4.792210 6.214300 43 H 11.292352 4.797410 3.536031 4.764028 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605421 2.255853 0.000000 39 H 8.318902 4.703387 2.462614 0.000000 40 H 6.540223 6.331027 4.957273 4.297940 0.000000 41 H 4.123412 4.781244 4.293426 4.957438 2.486199 42 H 2.492685 7.489865 8.827339 10.679805 8.921239 43 H 3.226470 6.963454 8.497812 10.548318 9.471201 41 42 43 41 H 0.000000 42 H 6.571077 0.000000 43 H 7.095873 1.782416 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): 0.3255869 0.0636694 0.0617262 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 2864.6314969563 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 617. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2669 633. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 617. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2541 896. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001693 -0.000000348 -0.000000071 2 9 -0.000000712 -0.000002229 0.000000397 3 9 -0.000001886 0.000001367 -0.000000085 4 8 0.000001186 0.000000724 -0.000000282 5 1 0.000001190 0.000000879 -0.000000121 6 7 -0.000000410 0.000002497 -0.000000405 7 7 0.000000428 0.000001776 -0.000000259 8 7 -0.000000060 0.000002001 -0.000000466 9 7 0.000000277 -0.000000163 -0.000000111 10 7 -0.000000342 -0.000002069 0.000000359 11 6 0.000000248 0.000002026 -0.000000143 12 6 -0.000000786 0.000002587 -0.000000394 13 6 0.000000044 0.000002045 -0.000000268 14 6 0.000000124 0.000001065 -0.000000137 15 6 -0.000000559 0.000000362 -0.000000145 16 6 -0.000000156 -0.000000678 0.000000160 17 6 -0.000000807 -0.000001429 0.000000320 18 6 -0.000002025 -0.000001265 0.000000307 19 6 -0.000001989 -0.000000073 0.000000139 20 6 -0.000001561 0.000000196 -0.000000009 21 6 -0.000000106 0.000000648 -0.000000086 22 6 0.000000660 0.000000045 -0.000000009 23 6 0.000001756 -0.000001026 0.000000088 24 6 0.000000762 -0.000000669 0.000000074 25 6 0.000000643 -0.000000984 0.000000139 26 6 0.000001303 -0.000001499 0.000000185 27 6 0.000001082 -0.000001607 0.000000283 28 6 0.000000124 -0.000001540 0.000000349 29 6 -0.000000559 -0.000001174 0.000000338 30 6 -0.000000249 -0.000000809 0.000000164 31 6 0.000000065 -0.000001989 0.000000102 32 1 0.000000631 0.000001795 -0.000000342 33 1 -0.000001385 0.000002854 -0.000000413 34 1 0.000000528 -0.000000812 0.000000116 35 1 -0.000002319 -0.000001763 0.000000434 36 1 -0.000000650 0.000001036 -0.000000169 37 1 0.000002272 -0.000001369 0.000000111 38 1 0.000002009 -0.000001620 0.000000136 39 1 0.000001590 -0.000002115 0.000000216 40 1 -0.000001216 -0.000000983 0.000000206 41 1 -0.000000784 -0.000000469 0.000000122 42 1 -0.000000649 0.000002280 -0.000000358 43 1 0.000000595 0.000002499 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002854 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 0.000000284 RMS 0.000000077 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= -1.09D-11 DEPred=-6.34D-12 R= 1.72D+00 Trust test= 1.72D+00 RLast= 5.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.10062886D-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= 2.24700275D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 -0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60287 0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 -0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 -0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 -0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 -0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 -0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 -0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04093 0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 0.00000 0.00000 -0.00000 -0.00000 1.55227 A2 1.87132 0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 -0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 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2.11906 A25 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A26 2.03695 -0.00000 0.00000 -0.00000 -0.00000 2.03695 A27 2.14564 0.00000 0.00000 0.00000 0.00000 2.14564 A28 1.94359 0.00000 0.00000 0.00000 0.00000 1.94359 A29 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07749 A30 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A31 2.10126 0.00000 0.00000 0.00000 0.00000 2.10126 A32 2.08428 -0.00000 0.00000 -0.00000 -0.00000 2.08428 A33 2.09755 -0.00000 0.00000 0.00000 0.00000 2.09755 A34 2.11204 0.00000 0.00000 -0.00000 -0.00000 2.11203 A35 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A36 2.07906 -0.00000 0.00000 -0.00000 -0.00000 2.07906 A37 2.00525 0.00000 0.00000 0.00000 0.00000 2.00525 A38 2.06947 -0.00000 0.00000 -0.00000 -0.00000 2.06947 A39 2.18534 -0.00000 0.00000 -0.00000 -0.00000 2.18534 A40 2.17335 -0.00000 0.00000 -0.00000 -0.00000 2.17335 A41 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 A42 2.13774 -0.00000 0.00000 -0.00000 -0.00000 2.13774 A43 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 A44 2.18258 -0.00000 0.00000 -0.00000 -0.00000 2.18258 A45 2.03519 0.00000 0.00000 0.00000 0.00000 2.03519 A46 2.13598 -0.00000 0.00000 -0.00000 -0.00000 2.13597 A47 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A48 1.94494 0.00000 0.00000 0.00000 0.00000 1.94494 A49 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A50 2.19265 -0.00000 0.00000 -0.00000 -0.00000 2.19265 A51 2.09703 0.00000 0.00000 0.00000 0.00000 2.09703 A52 1.93297 -0.00000 0.00000 0.00000 0.00000 1.93297 A53 2.10199 0.00000 0.00000 -0.00000 -0.00000 2.10199 A54 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A55 1.99592 -0.00000 0.00000 -0.00000 -0.00000 1.99592 A56 2.07780 0.00000 0.00000 -0.00000 -0.00000 2.07780 A57 2.20944 -0.00000 0.00000 0.00000 0.00000 2.20944 A58 2.11776 -0.00000 0.00000 0.00000 0.00000 2.11776 A59 2.08670 0.00000 0.00000 0.00000 0.00000 2.08670 A60 2.07872 -0.00000 0.00000 -0.00000 -0.00000 2.07872 A61 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A62 2.09928 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0.00000 0.00003 0.00003 1.19655 D23 2.27397 0.00000 0.00000 0.00004 0.00004 2.27401 D24 0.12418 0.00000 0.00000 0.00004 0.00004 0.12421 D25 -1.95423 0.00000 0.00000 0.00004 0.00004 -1.95419 D26 -0.00626 -0.00000 0.00000 -0.00000 -0.00000 -0.00626 D27 -3.13653 -0.00000 0.00000 -0.00001 -0.00001 -3.13653 D28 -0.00356 0.00000 0.00000 0.00001 0.00001 -0.00356 D29 -3.13754 0.00000 0.00000 0.00001 0.00001 -3.13754 D30 1.19150 0.00000 0.00000 0.00001 0.00001 1.19151 D31 -1.32026 0.00000 0.00000 0.00001 0.00001 -1.32024 D32 -2.62308 0.00000 0.00000 0.00001 0.00001 -2.62307 D33 -2.98486 0.00000 0.00000 0.00001 0.00001 -2.98485 D34 0.78657 0.00000 0.00000 0.00001 0.00001 0.78658 D35 -0.51626 -0.00000 0.00000 0.00001 0.00001 -0.51625 D36 -0.88075 0.00000 0.00000 0.00001 0.00001 -0.88074 D37 2.89068 0.00000 0.00000 0.00001 0.00001 2.89069 D38 1.58785 0.00000 0.00000 0.00001 0.00001 1.58786 D39 -0.04510 0.00000 0.00000 0.00000 0.00000 -0.04509 D40 -2.56303 0.00000 0.00000 0.00000 0.00000 -2.56302 D41 2.45540 0.00000 0.00000 0.00000 0.00000 2.45540 D42 -0.06254 -0.00000 0.00000 0.00000 0.00000 -0.06254 D43 0.07343 -0.00000 0.00000 -0.00001 -0.00001 0.07342 D44 2.66170 0.00000 0.00000 -0.00000 -0.00000 2.66170 D45 -2.38733 0.00000 0.00000 -0.00001 -0.00001 -2.38733 D46 0.20094 0.00000 0.00000 -0.00000 -0.00000 0.20094 D47 -2.88943 -0.00000 0.00000 0.00000 0.00000 -2.88943 D48 0.26671 -0.00000 0.00000 0.00000 0.00000 0.26671 D49 -0.30208 -0.00000 0.00000 0.00000 0.00000 -0.30208 D50 2.85406 0.00000 0.00000 0.00000 0.00000 2.85406 D51 2.27139 0.00000 0.00000 0.00000 0.00000 2.27139 D52 -0.85566 0.00000 0.00000 0.00000 0.00000 -0.85565 D53 0.10088 -0.00000 0.00000 -0.00000 -0.00000 0.10088 D54 3.08463 -0.00000 0.00000 -0.00000 -0.00000 3.08463 D55 -2.44612 -0.00000 0.00000 -0.00000 -0.00000 -2.44612 D56 0.53763 0.00000 0.00000 -0.00000 -0.00000 0.53763 D57 1.27399 0.00000 0.00000 -0.00000 -0.00000 1.27399 D58 -2.02545 0.00000 0.00000 -0.00000 -0.00000 -2.02545 D59 -0.19238 0.00000 0.00000 0.00000 0.00000 -0.19238 D60 -2.54930 -0.00000 0.00000 0.00000 0.00000 -2.54930 D61 2.32753 0.00000 0.00000 0.00000 0.00000 2.32753 D62 -0.02939 0.00000 0.00000 0.00000 0.00000 -0.02939 D63 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D64 -0.20508 0.00000 0.00000 -0.00000 -0.00000 -0.20508 D65 -0.01840 -0.00000 0.00000 -0.00000 -0.00000 -0.01840 D66 2.92186 -0.00000 0.00000 -0.00000 -0.00000 2.92185 D67 -2.82269 -0.00000 0.00000 -0.00000 -0.00000 -2.82269 D68 0.53623 -0.00000 0.00000 -0.00000 -0.00000 0.53623 D69 0.51590 -0.00000 0.00000 -0.00000 -0.00000 0.51590 D70 -2.40836 0.00000 0.00000 0.00000 0.00000 -2.40836 D71 -0.28212 0.00000 0.00000 0.00000 0.00000 -0.28212 D72 2.62557 -0.00000 0.00000 -0.00000 -0.00000 2.62557 D73 2.72193 0.00000 0.00000 0.00000 0.00000 2.72193 D74 -0.25477 -0.00000 0.00000 0.00000 0.00000 -0.25477 D75 -0.14304 0.00000 0.00000 0.00003 0.00003 -0.14301 D76 2.98584 0.00000 0.00000 0.00003 0.00003 2.98588 D77 1.17346 -0.00000 0.00000 0.00003 0.00003 1.17348 D78 -1.98084 0.00000 0.00000 0.00003 0.00003 -1.98081 D79 -2.75551 -0.00000 0.00000 0.00002 0.00002 -2.75548 D80 0.37338 0.00000 0.00000 0.00003 0.00003 0.37341 D81 0.01168 -0.00000 0.00000 -0.00001 -0.00001 0.01167 D82 -3.13821 -0.00000 0.00000 -0.00001 -0.00001 -3.13821 D83 -3.12471 0.00000 0.00000 -0.00000 -0.00000 -3.12471 D84 0.00860 -0.00000 0.00000 -0.00001 -0.00001 0.00859 D85 -3.00729 -0.00000 0.00000 -0.00006 -0.00006 -3.00735 D86 0.13501 -0.00000 0.00000 -0.00005 -0.00005 0.13495 D87 0.14294 -0.00000 0.00000 -0.00006 -0.00006 0.14289 D88 -2.99795 -0.00000 0.00000 -0.00005 -0.00005 -2.99800 D89 -3.13341 0.00000 0.00000 0.00000 0.00000 -3.13341 D90 0.01837 0.00000 0.00000 -0.00000 -0.00000 0.01837 D91 0.00748 0.00000 0.00000 -0.00000 -0.00000 0.00748 D92 -3.12392 -0.00000 0.00000 -0.00001 -0.00001 -3.12392 D93 3.13491 -0.00000 0.00000 -0.00000 -0.00000 3.13491 D94 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 0.00000 0.00000 0.00000 -0.00599 D96 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12769 0.00000 0.00000 0.00001 0.00001 3.12769 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00337 -0.00000 0.00000 0.00000 0.00000 -0.00337 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-4.224625D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582940 5.331177 7.264162 2 9 0 -1.125992 7.964957 3.820288 3 9 0 3.877121 9.621356 3.832067 4 8 0 3.100062 5.639920 4.899416 5 1 0 3.275047 5.388970 3.970565 6 7 0 5.296533 7.400571 0.961274 7 7 0 4.415952 5.999770 2.488724 8 7 0 4.967702 7.072049 3.097010 9 7 0 2.037273 7.549104 8.475047 10 7 0 -0.334787 9.377348 15.478872 11 6 0 4.635317 6.244835 1.209130 12 6 0 5.483618 7.895696 2.170844 13 6 0 4.926141 7.189488 4.545731 14 6 0 3.519096 6.945267 5.055736 15 6 0 2.407051 8.020739 4.910712 16 6 0 1.047507 7.532799 4.565306 17 6 0 0.103330 8.392334 4.139309 18 6 0 0.339789 9.824206 4.264450 19 6 0 1.628897 10.191350 4.202023 20 6 0 2.656154 9.361241 4.347069 21 6 0 3.043534 7.598237 6.287093 22 6 0 2.260686 6.935950 7.350820 23 6 0 0.956834 5.544688 8.846206 24 6 0 1.298801 6.773318 9.341072 25 6 0 0.947373 7.316155 10.666786 26 6 0 0.338656 6.517195 11.643174 27 6 0 0.005195 7.042987 12.881088 28 6 0 0.283780 8.385933 13.160662 29 6 0 0.896927 9.192548 12.196418 30 6 0 1.225010 8.656940 10.959961 31 6 0 -0.058867 8.935595 14.444994 32 1 0 4.306178 5.565914 0.436102 33 1 0 5.967427 8.828017 2.423260 34 1 0 0.817142 6.480090 4.671951 35 1 0 -0.478049 10.459493 4.598665 36 1 0 3.666328 8.391663 6.688365 37 1 0 0.375659 4.764092 9.314543 38 1 0 0.129894 5.471849 11.442332 39 1 0 -0.464938 6.421837 13.635084 40 1 0 1.110972 10.231563 12.420679 41 1 0 1.699950 9.271297 10.204336 42 1 0 5.297177 8.175360 4.815660 43 1 0 5.570581 6.422101 4.984012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112278 0.000000 3 F 5.953837 5.270193 0.000000 4 O 2.826483 4.942657 4.194626 0.000000 5 H 3.703289 5.101709 4.277237 0.977936 0.000000 6 N 7.602603 7.052753 3.897188 4.840800 4.145935 7 N 5.592655 6.028944 3.900102 2.769927 1.967383 8 N 5.643793 6.201090 2.868561 2.964412 2.541836 9 N 2.567461 5.643223 5.407082 4.190423 5.146709 10 N 9.355780 11.770448 12.387404 11.734200 12.703510 11 C 6.842163 6.555124 4.342299 4.042418 3.195053 12 C 6.908974 6.812665 2.884163 4.267899 3.794793 13 C 4.692566 6.144586 2.742944 2.420912 2.509739 14 C 3.351288 4.913547 2.964287 1.379840 1.912908 15 C 3.667646 3.697909 2.426223 2.479656 2.926346 16 C 3.523869 2.337929 3.592551 2.812046 3.148278 17 C 4.617861 1.340022 3.980752 4.139318 4.371322 18 C 5.543555 2.408859 3.569429 5.052776 5.326671 19 C 5.744570 3.562578 2.348674 4.833860 5.081952 20 C 5.089464 4.065924 1.350424 3.788189 4.037786 21 C 2.868372 4.858453 3.288621 2.400803 3.209480 22 C 1.744174 4.999310 4.712313 2.897176 3.853336 23 C 1.714776 5.954471 7.091465 4.492176 5.400947 24 C 2.544417 6.146436 6.716262 4.925184 5.887640 25 C 3.990229 7.182919 7.785291 6.380156 7.346528 26 C 4.704320 8.089423 9.119756 7.339840 8.292419 27 C 6.080249 9.177566 10.174703 8.674900 9.634579 28 C 6.766687 9.455542 10.072788 9.149876 10.118663 29 C 6.301424 8.703950 8.889758 8.409591 9.369488 30 C 4.984751 7.548575 7.666203 7.024845 7.983353 31 C 8.200713 10.722186 11.340039 10.581038 11.550202 32 H 7.354831 6.834954 5.306908 4.623998 3.686051 33 H 7.408505 7.281013 2.642632 4.951474 4.633584 34 H 2.937006 2.589582 4.465022 2.443226 2.779169 35 H 6.136137 2.692287 4.500850 6.010127 6.339593 36 H 3.746815 5.601275 3.116892 3.330629 4.068869 37 H 2.446053 6.533554 8.118546 5.261444 6.111875 38 H 4.425860 8.117167 9.443317 7.187482 8.107167 39 H 6.780264 9.957331 11.188813 9.467445 10.414280 40 H 7.129249 9.171054 9.043682 9.033774 9.976890 41 H 4.917606 7.102714 6.743028 6.579468 7.510878 42 H 5.280160 6.503241 2.252758 3.356007 3.545019 43 H 4.721279 6.969846 3.798686 2.592764 2.713652 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191559 6.625301 6.143149 0.000000 10 N 15.696499 14.238030 13.665332 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825887 15.431789 12 C 1.320307 2.198975 1.342515 7.193079 14.599751 13 C 3.609721 2.430433 1.454067 4.890235 12.328733 14 C 4.486782 2.878866 2.439496 3.775196 11.375816 15 C 4.932726 3.739790 3.278180 3.614368 11.002003 16 C 5.573218 4.243677 4.211426 4.033110 11.154328 17 C 6.168700 5.200721 5.147004 4.821804 11.390693 18 C 6.430731 5.864693 5.509525 5.078058 11.243576 19 C 5.634045 5.317181 4.700927 5.040533 11.475451 20 C 4.720110 4.224905 3.485154 4.550502 11.526623 21 C 5.786141 4.343529 3.762436 2.408759 9.953245 22 C 7.089326 5.400147 5.043943 1.299906 8.874803 23 C 9.189638 7.251908 7.174478 2.307117 7.768515 24 C 9.305715 7.567673 7.248336 1.377382 6.864559 25 C 10.635755 8.980235 8.574622 2.458834 5.389677 26 C 11.809484 10.034742 9.735135 3.739942 4.831830 27 C 13.046383 11.337739 10.970665 4.878390 3.509033 28 C 13.225873 11.690119 11.177768 5.072475 2.596079 29 C 12.198205 10.808178 10.191514 4.224914 3.510808 30 C 10.868741 9.434221 8.851306 2.839344 4.834512 31 C 14.589288 13.099445 12.550535 6.477378 1.157662 32 H 2.150017 2.100842 3.128336 8.585197 16.197238 33 H 2.150605 3.226506 2.129979 7.328428 14.507539 34 H 5.889088 4.236582 4.478616 4.134615 11.247692 35 H 7.478865 6.949261 6.586801 5.461094 10.934828 36 H 6.036506 4.890815 4.041384 2.560461 9.708425 37 H 10.047046 8.027619 8.066674 3.349925 7.732129 38 H 11.843425 9.940628 9.778007 4.093636 5.635823 39 H 13.956287 12.175491 11.873809 5.844465 3.485906 40 H 12.524033 11.290470 10.572970 4.860209 3.488904 41 H 10.093029 8.809667 8.125821 2.463773 5.654390 42 H 3.931487 3.305205 2.068721 4.940677 12.118906 43 H 4.149088 2.781726 2.084867 5.093302 12.399554 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479922 2.539606 0.000000 14 C 4.066072 3.617356 1.516418 0.000000 15 C 4.671266 4.121623 2.677686 1.553807 0.000000 16 C 5.078893 5.054128 3.893847 2.587366 1.485177 17 C 5.808323 5.750565 4.987136 3.821164 2.457697 18 C 6.371691 5.878887 5.296743 4.361469 2.818461 19 C 5.794045 4.924895 4.472262 3.852107 2.412326 20 C 4.845177 3.857243 3.147828 2.661542 1.475362 21 C 5.491010 4.794371 2.596849 1.472674 1.574180 22 C 6.620942 6.175804 3.877816 2.617459 2.674381 23 C 8.505667 8.401158 6.079049 4.784816 4.870530 24 C 8.805687 8.377624 6.027112 4.829428 4.734169 25 C 10.207641 9.648544 7.301640 6.183461 5.979923 26 C 11.287372 10.867195 8.477658 7.327536 7.201732 27 C 12.582118 12.060247 9.680669 8.578647 8.381635 28 C 12.898035 12.167774 9.859007 8.844920 8.526624 29 C 11.974351 11.100977 8.875800 7.931921 7.532272 30 C 10.607882 9.796112 7.549446 6.561442 6.196401 31 C 14.299079 13.507600 11.220276 10.243113 9.890411 32 H 1.080202 3.134259 4.461995 4.884991 5.445639 33 H 3.149835 1.080281 2.876446 4.058202 4.417623 34 H 5.159936 5.480462 4.171696 2.768435 2.226750 35 H 7.443038 6.928841 6.316724 5.341897 3.790606 36 H 5.964045 4.894539 2.761020 2.186141 2.209845 37 H 9.275506 9.323658 7.023602 5.725046 5.841748 38 H 11.207800 10.977152 8.574227 7.378770 7.371861 39 H 13.433104 12.999475 10.595723 9.473738 9.323061 40 H 12.410232 11.385755 9.264153 8.416720 7.935185 41 H 9.934264 8.985845 6.838278 5.935300 5.485102 42 H 4.143917 2.666087 1.087416 2.175394 2.895820 43 H 3.893056 3.176942 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745521 2.359607 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636847 3.726710 4.044288 3.615654 2.649895 22 C 3.096308 4.133890 4.643011 4.572932 3.880845 23 C 4.720901 5.567085 6.299802 6.603906 6.139707 24 C 4.842303 5.577517 5.999975 6.180754 5.786175 25 C 6.106146 6.669222 6.902853 7.108050 6.858654 26 C 7.185412 7.738186 8.085907 8.398504 8.166551 27 C 8.395151 8.845850 9.060551 9.374154 9.232084 28 C 8.671290 9.023160 9.011900 9.237212 9.179260 29 C 7.810974 8.135548 7.976560 8.089730 8.045845 30 C 6.495138 6.917332 6.853904 6.941705 6.802541 31 C 10.039927 10.321268 10.227024 10.456764 10.465209 32 H 5.615861 6.274259 6.965741 6.537940 5.694098 33 H 5.520105 6.125543 6.004389 4.883187 3.866509 34 H 1.082884 2.109482 3.402504 3.827954 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478973 4.380941 4.358143 3.684005 2.728040 37 H 5.538264 6.326243 7.149089 7.560661 7.142145 38 H 7.237611 7.865372 8.396967 8.771703 8.476563 39 H 9.261890 9.714707 10.001624 10.371886 10.229787 40 H 8.306277 8.542786 8.202727 8.235057 8.266089 41 H 5.936895 6.332956 6.118660 6.072834 5.935487 42 H 4.305259 5.242192 5.253401 4.230490 2.932728 43 H 4.676234 5.872493 6.281184 5.509594 4.187855 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096936 4.721637 3.025053 2.507420 1.400788 27 C 7.281523 5.973488 4.408037 3.778605 2.421870 28 C 7.448668 6.305939 5.209627 4.268497 2.793599 29 C 6.486129 5.516511 4.953221 3.763931 2.421398 30 C 5.124800 4.130415 3.771737 2.484810 1.400264 31 C 8.829765 7.726979 6.623921 5.706901 4.232016 32 H 6.321290 7.339916 9.052535 9.476319 10.909253 33 H 4.999071 6.449860 8.782967 8.594997 9.769462 34 H 2.969134 3.077006 4.280057 4.703048 6.054255 35 H 4.841397 5.243128 6.652504 6.263825 6.981010 36 H 1.085548 2.129267 4.483626 3.906543 4.937334 37 H 4.931063 3.482312 1.080016 2.211308 2.944222 38 H 6.291845 4.839869 2.725621 2.734129 2.161298 39 H 8.227166 6.869156 5.071901 4.655411 3.406643 40 H 6.949106 6.155191 5.896390 4.634514 3.406246 41 H 4.466446 3.729721 4.035387 2.673208 2.145416 42 H 2.752652 4.145293 6.481073 6.199361 7.341301 43 H 3.076895 4.101369 6.080547 6.111908 7.380197 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722482 2.455986 1.438417 2.456758 3.724438 32 H 11.926636 13.249826 13.639891 12.770298 11.392965 33 H 11.046709 12.169664 12.156936 11.016237 9.767039 34 H 6.987723 8.268376 8.716359 7.998837 6.666641 35 H 8.113805 8.972434 8.842388 7.824421 6.827569 36 H 6.255971 7.319334 7.302896 6.216884 4.927164 37 H 2.915006 4.248629 5.283825 5.309251 4.310808 38 H 1.084743 2.134020 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599500 9.712799 9.737430 8.652888 7.386941 43 H 8.469151 9.681055 9.933000 9.029796 7.719486 31 32 33 34 35 31 C 0.000000 32 H 15.055146 0.000000 33 H 13.448044 4.165316 0.000000 34 H 10.114804 5.563408 6.090550 0.000000 35 H 9.972371 8.010174 6.995589 4.185515 0.000000 36 H 8.621962 6.890940 4.865859 3.979685 5.081204 37 H 6.626596 9.742618 9.760795 4.969226 7.443515 38 H 4.587935 11.772310 11.255413 6.879456 8.490110 39 H 2.672045 14.060913 13.148004 9.054549 9.897460 40 H 2.673183 13.251706 11.202834 8.614097 7.985039 41 H 4.603185 10.767576 8.885550 6.259190 6.130175 42 H 11.044873 5.193439 2.568808 4.792213 6.214305 43 H 11.292409 4.797422 3.536011 4.764024 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605443 2.255838 0.000000 39 H 8.318923 4.703381 2.462613 0.000000 40 H 6.540222 6.331035 4.957273 4.297940 0.000000 41 H 4.123403 4.781252 4.293426 4.957438 2.486198 42 H 2.492685 7.489862 8.827376 10.679843 8.921244 43 H 3.226480 6.963455 8.497879 10.548390 9.471226 41 42 43 41 H 0.000000 42 H 6.571069 0.000000 43 H 7.095878 1.782417 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): 0.3255897 0.0636696 0.0617264 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 2864.6338158858 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000101 -0.000062 0.000042 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3184. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 2406 1978. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2687. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3130 2943. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001617 -0.000000467 0.000000099 2 9 -0.000000636 -0.000002210 0.000000377 3 9 -0.000001755 0.000001284 -0.000000125 4 8 0.000001033 0.000000827 0.000000060 5 1 0.000001270 0.000000932 -0.000000445 6 7 -0.000000825 0.000002410 -0.000000316 7 7 0.000000844 0.000001728 -0.000000534 8 7 0.000000024 0.000002363 -0.000000165 9 7 0.000000120 -0.000000164 0.000000071 10 7 -0.000000148 -0.000002146 0.000000354 11 6 0.000000282 0.000001835 -0.000000536 12 6 -0.000000748 0.000002487 -0.000000365 13 6 -0.000000181 0.000002066 -0.000000442 14 6 0.000000429 0.000001160 -0.000000229 15 6 -0.000000599 -0.000000001 0.000000025 16 6 -0.000000320 -0.000000705 0.000000104 17 6 -0.000000868 -0.000001281 0.000000283 18 6 -0.000001774 -0.000001210 0.000000300 19 6 -0.000002383 -0.000000287 0.000000153 20 6 -0.000001443 0.000000575 0.000000078 21 6 0.000000030 0.000000579 -0.000000032 22 6 0.000000314 0.000000110 -0.000000117 23 6 0.000001512 -0.000000821 -0.000000024 24 6 0.000001007 -0.000000757 0.000000132 25 6 0.000000618 -0.000001058 0.000000130 26 6 0.000001278 -0.000001442 0.000000198 27 6 0.000001127 -0.000001820 0.000000173 28 6 0.000000235 -0.000001579 0.000000193 29 6 -0.000000521 -0.000001104 0.000000128 30 6 -0.000000309 -0.000000785 0.000000184 31 6 -0.000000238 -0.000001790 0.000000422 32 1 0.000000746 0.000001752 -0.000000331 33 1 -0.000001397 0.000002884 -0.000000383 34 1 0.000000526 -0.000000895 0.000000097 35 1 -0.000002304 -0.000001785 0.000000412 36 1 -0.000000531 0.000001116 -0.000000139 37 1 0.000002308 -0.000001378 0.000000135 38 1 0.000002070 -0.000001643 0.000000179 39 1 0.000001641 -0.000002153 0.000000295 40 1 -0.000001208 -0.000000950 0.000000235 41 1 -0.000000806 -0.000000446 0.000000111 42 1 -0.000000669 0.000002308 -0.000000335 43 1 0.000000631 0.000002459 -0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002884 RMS 0.000001105 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 0.000000093 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= 7.91D-11 DEPred=-4.22D-11 R=-1.87D+00 Trust test=-1.87D+00 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.46197233D-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: 0.49681 0.50319 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 -0.00000 0.00000 0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 -0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 -0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 -0.00000 0.00000 -0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 -0.00000 -0.00000 0.00000 -0.00000 2.60287 R15 2.18766 -0.00000 -0.00000 0.00000 -0.00000 2.18766 R16 2.04129 -0.00000 0.00000 -0.00000 0.00000 2.04129 R17 2.04143 0.00000 -0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 0.00000 -0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 0.00000 0.00000 -0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 -0.00000 0.00000 2.78803 R25 2.97477 0.00000 -0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 0.00000 0.00000 -0.00000 0.00000 2.54359 R27 2.04635 0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 -0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 -0.00000 -0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 -0.00000 0.00000 -0.00000 2.05637 R31 2.51083 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 3.08463 D55 -2.44612 -0.00000 0.00000 0.00000 0.00000 -2.44612 D56 0.53763 -0.00000 0.00000 0.00000 0.00000 0.53763 D57 1.27399 -0.00000 0.00000 0.00000 0.00000 1.27399 D58 -2.02545 -0.00000 0.00000 0.00000 0.00000 -2.02545 D59 -0.19238 -0.00000 -0.00000 -0.00000 -0.00000 -0.19238 D60 -2.54930 -0.00000 -0.00000 -0.00000 -0.00000 -2.54930 D61 2.32753 -0.00000 -0.00000 -0.00000 -0.00000 2.32753 D62 -0.02939 -0.00000 -0.00000 -0.00000 -0.00000 -0.02939 D63 3.13785 -0.00000 -0.00000 -0.00000 -0.00000 3.13785 D64 -0.20508 0.00000 0.00000 0.00000 0.00000 -0.20508 D65 -0.01840 0.00000 0.00000 0.00000 0.00000 -0.01840 D66 2.92185 0.00000 0.00000 0.00000 0.00000 2.92185 D67 -2.82269 0.00000 0.00000 0.00000 0.00000 -2.82269 D68 0.53623 0.00000 0.00000 0.00000 0.00000 0.53623 D69 0.51590 0.00000 0.00000 -0.00000 0.00000 0.51590 D70 -2.40836 -0.00000 -0.00000 0.00000 0.00000 -2.40836 D71 -0.28212 -0.00000 -0.00000 0.00000 -0.00000 -0.28212 D72 2.62557 0.00000 0.00000 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-0.00000 0.00000 0.01837 D91 0.00748 -0.00000 0.00000 -0.00000 0.00000 0.00748 D92 -3.12392 0.00000 0.00000 0.00000 0.00000 -3.12392 D93 3.13491 0.00000 0.00000 0.00000 0.00000 3.13491 D94 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D95 -0.00599 0.00000 -0.00000 -0.00000 -0.00000 -0.00599 D96 3.13684 -0.00000 -0.00000 -0.00000 -0.00000 3.13684 D97 -0.00384 0.00000 -0.00000 0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12769 -0.00000 -0.00000 0.00000 -0.00000 3.12769 D100 -0.00897 -0.00000 -0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 -0.00000 0.00000 -3.14007 D103 3.13534 -0.00000 -0.00000 -0.00000 -0.00000 3.13534 D104 -0.00337 0.00000 -0.00000 0.00000 -0.00000 -0.00337 D105 0.00283 -0.00000 -0.00000 0.00000 -0.00000 0.00283 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.543991D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582897 5.331195 7.264148 2 9 0 -1.125993 7.964966 3.820247 3 9 0 3.877120 9.621360 3.832066 4 8 0 3.100050 5.639926 4.899414 5 1 0 3.275052 5.388971 3.970569 6 7 0 5.296551 7.400556 0.961286 7 7 0 4.415989 5.999748 2.488740 8 7 0 4.967711 7.072043 3.097023 9 7 0 2.037255 7.549110 8.475044 10 7 0 -0.334732 9.377323 15.478901 11 6 0 4.635358 6.244807 1.209146 12 6 0 5.483617 7.895694 2.170855 13 6 0 4.926134 7.189492 4.545743 14 6 0 3.519084 6.945273 5.055736 15 6 0 2.407041 8.020745 4.910702 16 6 0 1.047500 7.532806 4.565284 17 6 0 0.103327 8.392342 4.139280 18 6 0 0.339785 9.824214 4.264423 19 6 0 1.628894 10.191357 4.202006 20 6 0 2.656150 9.361247 4.347060 21 6 0 3.043513 7.598245 6.287089 22 6 0 2.260659 6.935961 7.350813 23 6 0 0.956797 5.544703 8.846194 24 6 0 1.298780 6.773327 9.341067 25 6 0 0.947366 7.316157 10.666788 26 6 0 0.338674 6.517188 11.643184 27 6 0 0.005227 7.042973 12.881104 28 6 0 0.283803 8.385922 13.160677 29 6 0 0.896925 9.192546 12.196425 30 6 0 1.224994 8.656945 10.959961 31 6 0 -0.058827 8.935576 14.445016 32 1 0 4.306241 5.565873 0.436121 33 1 0 5.967405 8.828026 2.423266 34 1 0 0.817133 6.480097 4.671926 35 1 0 -0.478055 10.459501 4.598631 36 1 0 3.666305 8.391671 6.688363 37 1 0 0.375615 4.764111 9.314529 38 1 0 0.129923 5.471839 11.442343 39 1 0 -0.464884 6.421816 13.635107 40 1 0 1.110963 10.231563 12.420685 41 1 0 1.699916 9.271307 10.204330 42 1 0 5.297165 8.175367 4.815669 43 1 0 5.570571 6.422110 4.984036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112269 0.000000 3 F 5.953836 5.270192 0.000000 4 O 2.826488 4.942657 4.194626 0.000000 5 H 3.703295 5.101720 4.277240 0.977936 0.000000 6 N 7.602602 7.052751 3.897195 4.840794 4.145927 7 N 5.592664 6.028976 3.900125 2.769931 1.967384 8 N 5.643797 6.201096 2.868569 2.964410 2.541832 9 N 2.567461 5.643244 5.407085 4.190423 5.146711 10 N 9.355780 11.770517 12.387414 11.734198 12.703512 11 C 6.842168 6.555148 4.342320 4.042417 3.195050 12 C 6.908973 6.812652 2.884159 4.267893 3.794784 13 C 4.692572 6.144586 2.742945 2.420913 2.509736 14 C 3.351291 4.913547 2.964287 1.379840 1.912908 15 C 3.667642 3.697909 2.426223 2.479655 2.926351 16 C 3.523863 2.337929 3.592550 2.812046 3.148286 17 C 4.617852 1.340022 3.980751 4.139318 4.371332 18 C 5.543546 2.408859 3.569429 5.052776 5.326680 19 C 5.744563 3.562578 2.348675 4.833860 5.081959 20 C 5.089460 4.065924 1.350424 3.788189 4.037792 21 C 2.868373 4.858454 3.288621 2.400802 3.209481 22 C 1.744174 4.999315 4.712313 2.897177 3.853339 23 C 1.714776 5.954480 7.091467 4.492179 5.400952 24 C 2.544417 6.146461 6.716266 4.925185 5.887643 25 C 3.990229 7.182958 7.785296 6.380156 7.346531 26 C 4.704319 8.089478 9.119762 7.339838 8.292419 27 C 6.080248 9.177628 10.174710 8.674898 9.634580 28 C 6.766687 9.455599 10.072796 9.149874 10.118665 29 C 6.301424 8.703993 8.889766 8.409592 9.369492 30 C 4.984751 7.548609 7.666209 7.024846 7.983358 31 C 8.200713 10.722250 11.340048 10.581037 11.550204 32 H 7.354837 6.834992 5.306935 4.623999 3.686050 33 H 7.408500 7.280984 2.642609 4.951466 4.633574 34 H 2.937003 2.589582 4.465021 2.443225 2.779177 35 H 6.136125 2.692288 4.500850 6.010126 6.339602 36 H 3.746816 5.601276 3.116892 3.330628 4.068869 37 H 2.446053 6.533562 8.118547 5.261448 6.111882 38 H 4.425859 8.117226 9.443322 7.187477 8.107165 39 H 6.780264 9.957402 11.188821 9.467441 10.414279 40 H 7.129249 9.171094 9.043691 9.033776 9.976895 41 H 4.917606 7.102733 6.743034 6.579471 7.510884 42 H 5.280166 6.503237 2.252754 3.356008 3.545016 43 H 4.721287 6.969848 3.798686 2.592768 2.713651 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191558 6.625310 6.143148 0.000000 10 N 15.696500 14.238035 13.665325 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825894 15.431797 12 C 1.320307 2.198975 1.342515 7.193075 14.599743 13 C 3.609721 2.430432 1.454067 4.890230 12.328717 14 C 4.486780 2.878876 2.439497 3.775195 11.375813 15 C 4.932727 3.739813 3.278185 3.614376 11.002020 16 C 5.573215 4.243704 4.211431 4.033126 11.154365 17 C 6.168700 5.200754 5.147011 4.821822 11.390746 18 C 6.430736 5.864727 5.509534 5.078074 11.243630 19 C 5.634052 5.317214 4.700936 5.040543 11.475488 20 C 4.720116 4.224934 3.485163 4.550508 11.526644 21 C 5.786141 4.343540 3.762438 2.408758 9.953244 22 C 7.089326 5.400157 5.043944 1.299907 8.874803 23 C 9.189637 7.251917 7.174480 2.307117 7.768515 24 C 9.305714 7.567681 7.248335 1.377382 6.864559 25 C 10.635755 8.980241 8.574619 2.458834 5.389677 26 C 11.809480 10.034744 9.735128 3.739940 4.831830 27 C 13.046380 11.337741 10.970658 4.878389 3.509033 28 C 13.225873 11.690125 11.177763 5.072475 2.596079 29 C 12.198208 10.808187 10.191513 4.224916 3.510808 30 C 10.868744 9.434232 8.851307 2.839345 4.834512 31 C 14.589288 13.099451 12.550529 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585208 16.197253 33 H 2.150605 3.226506 2.129979 7.328418 14.507524 34 H 5.889081 4.236602 4.478618 4.134633 11.247729 35 H 7.478870 6.949296 6.586810 5.461112 10.934895 36 H 6.036508 4.890824 4.041386 2.560457 9.708417 37 H 10.047045 8.027628 8.066677 3.349926 7.732128 38 H 11.843418 9.940626 9.777996 4.093633 5.635824 39 H 13.956282 12.175490 11.873799 5.844463 3.485906 40 H 12.524039 11.290481 10.572971 4.860211 3.488903 41 H 10.093035 8.809681 8.125827 2.463776 5.654390 42 H 3.931488 3.305206 2.068721 4.940671 12.118889 43 H 4.149091 2.781717 2.084867 5.093289 12.399520 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479923 2.539607 0.000000 14 C 4.066077 3.617351 1.516418 0.000000 15 C 4.671282 4.121616 2.677687 1.553807 0.000000 16 C 5.078911 5.054118 3.893848 2.587367 1.485177 17 C 5.808347 5.750554 4.987136 3.821165 2.457697 18 C 6.371720 5.878879 5.296744 4.361470 2.818461 19 C 5.794074 4.924889 4.472263 3.852107 2.412326 20 C 4.845201 3.857238 3.147828 2.661542 1.475362 21 C 5.491017 4.794368 2.596849 1.472674 1.574180 22 C 6.620949 6.175800 3.877815 2.617460 2.674383 23 C 8.505673 8.401155 6.079050 4.784818 4.870533 24 C 8.805693 8.377619 6.027107 4.829428 4.734176 25 C 10.207647 9.648539 7.301631 6.183461 5.979934 26 C 11.287375 10.867186 8.477644 7.327532 7.201745 27 C 12.582122 12.060237 9.680653 8.578643 8.381650 28 C 12.898042 12.167768 9.858994 8.844918 8.526639 29 C 11.974362 11.100974 8.875792 7.931922 7.532285 30 C 10.607893 9.796110 7.549440 6.561444 6.196412 31 C 14.299087 13.507593 11.220261 10.243111 9.890428 32 H 1.080202 3.134259 4.461995 4.884998 5.445662 33 H 3.149835 1.080281 2.876447 4.058193 4.417605 34 H 5.159947 5.480451 4.171696 2.768436 2.226750 35 H 7.443067 6.928834 6.316725 5.341897 3.790607 36 H 5.964052 4.894538 2.761019 2.186141 2.209845 37 H 9.275511 9.323657 7.023604 5.725049 5.841750 38 H 11.207799 10.977140 8.574209 7.378765 7.371873 39 H 13.433105 12.999464 10.595704 9.473733 9.323077 40 H 12.410245 11.385754 9.264147 8.416722 7.935198 41 H 9.934277 8.985846 6.838278 5.935303 5.485110 42 H 4.143918 2.666088 1.087416 2.175393 2.895818 43 H 3.893052 3.176948 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359607 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636848 3.726711 4.044287 3.615653 2.649894 22 C 3.096312 4.133893 4.643012 4.572932 3.880845 23 C 4.720908 5.567091 6.299805 6.603907 6.139708 24 C 4.842319 5.577536 5.999991 6.180764 5.786181 25 C 6.106170 6.669253 6.902882 7.108069 6.858666 26 C 7.185442 7.738228 8.085947 8.398530 8.166566 27 C 8.395185 8.845899 9.060597 9.374186 9.232102 28 C 8.671321 9.023205 9.011945 9.237242 9.179277 29 C 7.811000 8.135583 7.976595 8.089755 8.045860 30 C 6.495159 6.917359 6.853929 6.941723 6.802552 31 C 10.039962 10.321318 10.227074 10.456799 10.465229 32 H 5.615889 6.274296 6.965783 6.537979 5.694129 33 H 5.520082 6.125515 6.004361 4.883161 3.866486 34 H 1.082884 2.109482 3.402504 3.827953 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380941 4.358142 3.684004 2.728039 37 H 5.538270 6.326248 7.149091 7.560661 7.142146 38 H 7.237643 7.865417 8.397008 8.771729 8.476577 39 H 9.261927 9.714761 10.001676 10.371921 10.229806 40 H 8.306301 8.542818 8.202759 8.235080 8.266104 41 H 5.936908 6.332971 6.118673 6.072844 5.935494 42 H 4.305257 5.242189 5.253398 4.230486 2.932724 43 H 4.676235 5.872494 6.281185 5.509593 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096933 4.721636 3.025054 2.507420 1.400788 27 C 7.281521 5.973487 4.408038 3.778605 2.421870 28 C 7.448667 6.305939 5.209626 4.268496 2.793599 29 C 6.486130 5.516512 4.953220 3.763931 2.421398 30 C 5.124802 4.130417 3.771735 2.484810 1.400264 31 C 8.829765 7.726979 6.623920 5.706901 4.232016 32 H 6.321301 7.339925 9.052544 9.476330 10.909265 33 H 4.999062 6.449852 8.782961 8.594988 9.769451 34 H 2.969137 3.077013 4.280068 4.703067 6.054281 35 H 4.841397 5.243129 6.652506 6.263843 6.981044 36 H 1.085548 2.129266 4.483625 3.906539 4.937329 37 H 4.931064 3.482313 1.080016 2.211308 2.944221 38 H 6.291841 4.839866 2.725623 2.734128 2.161297 39 H 8.227163 6.869155 5.071902 4.655411 3.406643 40 H 6.949108 6.155193 5.896389 4.634514 3.406246 41 H 4.466449 3.729724 4.035386 2.673208 2.145416 42 H 2.752652 4.145293 6.481074 6.199357 7.341293 43 H 3.076892 4.101365 6.080545 6.111896 7.380177 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722482 2.455987 1.438417 2.456758 3.724438 32 H 11.926644 13.249836 13.639905 12.770314 11.392981 33 H 11.046695 12.169649 12.156923 11.016227 9.767031 34 H 6.987756 8.268411 8.716392 7.998864 6.666663 35 H 8.113853 8.972491 8.842443 7.824463 6.827599 36 H 6.255962 7.319325 7.302890 6.216881 4.927161 37 H 2.915008 4.248630 5.283824 5.309248 4.310805 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599486 9.712784 9.737417 8.652879 7.386936 43 H 8.469123 9.681024 9.932972 9.029775 7.719470 31 32 33 34 35 31 C 0.000000 32 H 15.055161 0.000000 33 H 13.448030 4.165316 0.000000 34 H 10.114839 5.563427 6.090529 0.000000 35 H 9.972432 8.010217 6.995561 4.185516 0.000000 36 H 8.621955 6.890949 4.865852 3.979688 5.081204 37 H 6.626595 9.742626 9.760790 4.969236 7.443516 38 H 4.587935 11.772315 11.255396 6.879490 8.490160 39 H 2.672045 14.060921 13.147987 9.054589 9.897524 40 H 2.673183 13.251725 11.202826 8.614121 7.985077 41 H 4.603185 10.767594 8.885545 6.259205 6.130190 42 H 11.044858 5.193441 2.568808 4.792211 6.214302 43 H 11.292378 4.797416 3.536022 4.764026 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605433 2.255845 0.000000 39 H 8.318913 4.703384 2.462614 0.000000 40 H 6.540220 6.331032 4.957273 4.297940 0.000000 41 H 4.123405 4.781248 4.293426 4.957438 2.486198 42 H 2.492684 7.489864 8.827359 10.679824 8.921238 43 H 3.226474 6.963455 8.497847 10.548354 9.471208 41 42 43 41 H 0.000000 42 H 6.571070 0.000000 43 H 7.095870 1.782416 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): 0.3255881 0.0636695 0.0617263 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 2864.6324961870 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000051 0.000031 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2935. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2648 611. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 67. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2661 607. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001653 -0.000000445 -0.000000016 2 9 -0.000000498 -0.000002183 0.000000448 3 9 -0.000001689 0.000001340 -0.000000166 4 8 0.000001126 0.000000698 -0.000000195 5 1 0.000001203 0.000000922 -0.000000186 6 7 -0.000000475 0.000002545 -0.000000409 7 7 0.000000532 0.000001844 -0.000000263 8 7 -0.000000053 0.000002059 -0.000000465 9 7 0.000000199 -0.000000156 -0.000000066 10 7 -0.000000290 -0.000002108 0.000000277 11 6 0.000000202 0.000001915 -0.000000211 12 6 -0.000000772 0.000002516 -0.000000295 13 6 0.000000059 0.000002031 -0.000000421 14 6 0.000000260 0.000000977 -0.000000179 15 6 -0.000000401 0.000000272 -0.000000031 16 6 -0.000000313 -0.000000714 0.000000089 17 6 -0.000001114 -0.000001232 0.000000215 18 6 -0.000001770 -0.000001273 0.000000338 19 6 -0.000002203 -0.000000286 0.000000157 20 6 -0.000001777 0.000000532 0.000000035 21 6 -0.000000085 0.000000617 -0.000000031 22 6 0.000000536 0.000000108 0.000000030 23 6 0.000001705 -0.000000958 0.000000071 24 6 0.000000851 -0.000000707 0.000000024 25 6 0.000000631 -0.000001012 0.000000161 26 6 0.000001321 -0.000001471 0.000000120 27 6 0.000001028 -0.000001933 0.000000157 28 6 0.000000182 -0.000001653 0.000000131 29 6 -0.000000411 -0.000001002 0.000000083 30 6 -0.000000237 -0.000000877 0.000000089 31 6 -0.000000138 -0.000001720 0.000000718 32 1 0.000000633 0.000001774 -0.000000383 33 1 -0.000001370 0.000002867 -0.000000414 34 1 0.000000524 -0.000000949 0.000000128 35 1 -0.000002292 -0.000001796 0.000000421 36 1 -0.000000594 0.000001096 -0.000000160 37 1 0.000002300 -0.000001352 0.000000100 38 1 0.000002009 -0.000001603 0.000000159 39 1 0.000001562 -0.000002120 0.000000291 40 1 -0.000001202 -0.000000914 0.000000268 41 1 -0.000000777 -0.000000464 0.000000143 42 1 -0.000000636 0.000002326 -0.000000328 43 1 0.000000580 0.000002489 -0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002867 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 0.000000363 RMS 0.000000068 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= -7.82D-11 DEPred=-3.54D-11 R= 2.21D+00 Trust test= 2.21D+00 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-8.75211441D-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: 0.50941 0.49059 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 -0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 -0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 -0.00000 0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 -0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 -0.00000 0.00000 2.55942 R8 2.49502 -0.00000 -0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 -0.00000 0.00000 -0.00000 2.55234 R10 2.49668 -0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 0.00000 0.00000 0.00000 2.74779 R13 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0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 -0.00000 0.00000 -0.00000 3.14124 D111 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.630257D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582913 5.331187 7.264154 2 9 0 -1.125994 7.964958 3.820263 3 9 0 3.877116 9.621359 3.832064 4 8 0 3.100057 5.639924 4.899414 5 1 0 3.275053 5.388971 3.970566 6 7 0 5.296546 7.400563 0.961281 7 7 0 4.415980 5.999756 2.488734 8 7 0 4.967709 7.072047 3.097018 9 7 0 2.037260 7.549107 8.475044 10 7 0 -0.334748 9.377334 15.478891 11 6 0 4.635348 6.244817 1.209140 12 6 0 5.483617 7.895697 2.170851 13 6 0 4.926136 7.189493 4.545739 14 6 0 3.519088 6.945271 5.055736 15 6 0 2.407043 8.020742 4.910705 16 6 0 1.047502 7.532801 4.565291 17 6 0 0.103326 8.392336 4.139291 18 6 0 0.339782 9.824208 4.264435 19 6 0 1.628890 10.191352 4.202014 20 6 0 2.656148 9.361245 4.347063 21 6 0 3.043520 7.598242 6.287090 22 6 0 2.260667 6.935956 7.350815 23 6 0 0.956811 5.544697 8.846199 24 6 0 1.298787 6.773323 9.341068 25 6 0 0.947368 7.316156 10.666787 26 6 0 0.338658 6.517193 11.643177 27 6 0 0.005207 7.042982 12.881095 28 6 0 0.283796 8.385927 13.160671 29 6 0 0.896936 9.192545 12.196425 30 6 0 1.225009 8.656940 10.959964 31 6 0 -0.058839 8.935585 14.445009 32 1 0 4.306225 5.565887 0.436114 33 1 0 5.967411 8.828027 2.423264 34 1 0 0.817137 6.480091 4.671933 35 1 0 -0.478057 10.459494 4.598647 36 1 0 3.666312 8.391668 6.688364 37 1 0 0.375633 4.764103 9.314535 38 1 0 0.129895 5.471848 11.442334 39 1 0 -0.464919 6.421830 13.635093 40 1 0 1.110985 10.231559 12.420688 41 1 0 1.699945 9.271298 10.204338 42 1 0 5.297167 8.175368 4.815665 43 1 0 5.570576 6.422111 4.984028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112271 0.000000 3 F 5.953838 5.270191 0.000000 4 O 2.826489 4.942657 4.194626 0.000000 5 H 3.703295 5.101717 4.277238 0.977936 0.000000 6 N 7.602604 7.052754 3.897192 4.840796 4.145930 7 N 5.592664 6.028969 3.900118 2.769930 1.967384 8 N 5.643798 6.201096 2.868567 2.964411 2.541833 9 N 2.567461 5.643235 5.407085 4.190424 5.146712 10 N 9.355781 11.770493 12.387411 11.734201 12.703513 11 C 6.842169 6.555144 4.342313 4.042417 3.195051 12 C 6.908976 6.812659 2.884160 4.267896 3.794787 13 C 4.692571 6.144587 2.742945 2.420913 2.509737 14 C 3.351291 4.913547 2.964288 1.379840 1.912908 15 C 3.667644 3.697909 2.426223 2.479655 2.926349 16 C 3.523865 2.337929 3.592550 2.812046 3.148283 17 C 4.617854 1.340022 3.980751 4.139318 4.371329 18 C 5.543547 2.408859 3.569429 5.052776 5.326677 19 C 5.744564 3.562577 2.348675 4.833859 5.081956 20 C 5.089461 4.065924 1.350424 3.788189 4.037790 21 C 2.868373 4.858453 3.288623 2.400803 3.209481 22 C 1.744174 4.999312 4.712314 2.897178 3.853339 23 C 1.714776 5.954475 7.091467 4.492180 5.400953 24 C 2.544417 6.146451 6.716266 4.925187 5.887644 25 C 3.990229 7.182943 7.785295 6.380158 7.346532 26 C 4.704320 8.089451 9.119760 7.339841 8.292422 27 C 6.080249 9.177600 10.174708 8.674901 9.634582 28 C 6.766687 9.455578 10.072793 9.149876 10.118666 29 C 6.301424 8.703983 8.889764 8.409592 9.369491 30 C 4.984751 7.548602 7.666208 7.024846 7.983357 31 C 8.200713 10.722228 11.340045 10.581039 11.550205 32 H 7.354838 6.834984 5.306926 4.623999 3.686050 33 H 7.408504 7.280995 2.642617 4.951469 4.633577 34 H 2.937005 2.589582 4.465021 2.443225 2.779174 35 H 6.136127 2.692288 4.500850 6.010126 6.339599 36 H 3.746816 5.601275 3.116894 3.330628 4.068869 37 H 2.446053 6.533559 8.118548 5.261449 6.111882 38 H 4.425859 8.117193 9.443321 7.187483 8.107169 39 H 6.780264 9.957368 11.188818 9.467446 10.414282 40 H 7.129249 9.171089 9.043688 9.033775 9.976893 41 H 4.917606 7.102737 6.743033 6.579469 7.510881 42 H 5.280165 6.503238 2.252755 3.356008 3.545017 43 H 4.721287 6.969848 3.798686 2.592768 2.713653 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191559 6.625308 6.143149 0.000000 10 N 15.696499 14.238035 13.665327 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825893 15.431796 12 C 1.320307 2.198975 1.342515 7.193077 14.599745 13 C 3.609721 2.430433 1.454067 4.890232 12.328722 14 C 4.486781 2.878873 2.439497 3.775196 11.375815 15 C 4.932727 3.739807 3.278184 3.614373 11.002014 16 C 5.573217 4.243697 4.211431 4.033120 11.154353 17 C 6.168703 5.200746 5.147011 4.821814 11.390727 18 C 6.430737 5.864720 5.509533 5.078064 11.243607 19 C 5.634052 5.317206 4.700935 5.040537 11.475472 20 C 4.720115 4.224926 3.485161 4.550505 11.526635 21 C 5.786142 4.343537 3.762438 2.408758 9.953244 22 C 7.089327 5.400155 5.043945 1.299907 8.874803 23 C 9.189639 7.251917 7.174481 2.307117 7.768516 24 C 9.305715 7.567681 7.248337 1.377382 6.864560 25 C 10.635756 8.980241 8.574621 2.458834 5.389678 26 C 11.809483 10.034746 9.735133 3.739941 4.831830 27 C 13.046382 11.337743 10.970662 4.878390 3.509033 28 C 13.225873 11.690124 11.177765 5.072475 2.596079 29 C 12.198206 10.808184 10.191512 4.224914 3.510808 30 C 10.868742 9.434229 8.851305 2.839344 4.834513 31 C 14.589288 13.099450 12.550531 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585206 16.197250 33 H 2.150605 3.226506 2.129979 7.328422 14.507527 34 H 5.889084 4.236597 4.478618 4.134628 11.247720 35 H 7.478872 6.949288 6.586809 5.461101 10.934867 36 H 6.036508 4.890822 4.041385 2.560458 9.708419 37 H 10.047048 8.027628 8.066678 3.349925 7.732129 38 H 11.843423 9.940632 9.778004 4.093636 5.635824 39 H 13.956286 12.175494 11.873806 5.844464 3.485906 40 H 12.524035 11.290477 10.572968 4.860209 3.488904 41 H 10.093031 8.809675 8.125822 2.463773 5.654391 42 H 3.931488 3.305206 2.068721 4.940673 12.118893 43 H 4.149091 2.781721 2.084867 5.093293 12.399530 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479923 2.539607 0.000000 14 C 4.066076 3.617353 1.516419 0.000000 15 C 4.671278 4.121619 2.677687 1.553806 0.000000 16 C 5.078907 5.054123 3.893848 2.587367 1.485177 17 C 5.808343 5.750560 4.987136 3.821165 2.457697 18 C 6.371715 5.878885 5.296744 4.361470 2.818461 19 C 5.794068 4.924893 4.472262 3.852107 2.412326 20 C 4.845195 3.857241 3.147828 2.661543 1.475363 21 C 5.491016 4.794369 2.596849 1.472674 1.574180 22 C 6.620948 6.175802 3.877816 2.617460 2.674382 23 C 8.505673 8.401158 6.079051 4.784818 4.870532 24 C 8.805693 8.377622 6.027110 4.829429 4.734174 25 C 10.207647 9.648541 7.301635 6.183461 5.979930 26 C 11.287377 10.867191 8.477652 7.327535 7.201739 27 C 12.582123 12.060242 9.680660 8.578646 8.381643 28 C 12.898041 12.167770 9.858998 8.844919 8.526633 29 C 11.974359 11.100973 8.875792 7.931921 7.532281 30 C 10.607890 9.796109 7.549439 6.561442 6.196409 31 C 14.299085 13.507595 11.220265 10.243113 9.890422 32 H 1.080202 3.134259 4.461995 4.884996 5.445656 33 H 3.149835 1.080281 2.876446 4.058196 4.417612 34 H 5.159944 5.480455 4.171696 2.768436 2.226750 35 H 7.443062 6.928839 6.316725 5.341897 3.790606 36 H 5.964050 4.894539 2.761019 2.186141 2.209845 37 H 9.275512 9.323659 7.023605 5.725049 5.841750 38 H 11.207803 10.977148 8.574220 7.378770 7.371867 39 H 13.433108 12.999470 10.595714 9.473737 9.323070 40 H 12.410240 11.385751 9.264144 8.416720 7.935195 41 H 9.934272 8.985842 6.838272 5.935300 5.485109 42 H 4.143918 2.666088 1.087416 2.175393 2.895817 43 H 3.893054 3.176946 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359606 1.341824 0.000000 20 C 2.445113 2.738404 2.363623 1.328675 0.000000 21 C 2.636847 3.726710 4.044286 3.615652 2.649894 22 C 3.096310 4.133890 4.643009 4.572930 3.880845 23 C 4.720906 5.567087 6.299801 6.603904 6.139707 24 C 4.842313 5.577528 5.999982 6.180758 5.786178 25 C 6.106162 6.669241 6.902868 7.108059 6.858661 26 C 7.185429 7.738207 8.085924 8.398515 8.166558 27 C 8.395171 8.845876 9.060573 9.374168 9.232093 28 C 8.671311 9.023188 9.011925 9.237228 9.179270 29 C 7.810994 8.135574 7.976583 8.089746 8.045855 30 C 6.495155 6.917353 6.853922 6.941716 6.802549 31 C 10.039951 10.321300 10.227053 10.456783 10.465221 32 H 5.615882 6.274288 6.965774 6.537970 5.694121 33 H 5.520090 6.125526 6.004373 4.883172 3.866495 34 H 1.082884 2.109482 3.402504 3.827953 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380941 4.358141 3.684003 2.728039 37 H 5.538268 6.326245 7.149088 7.560659 7.142146 38 H 7.237627 7.865391 8.396982 8.771712 8.476569 39 H 9.261910 9.714734 10.001647 10.371900 10.229796 40 H 8.306298 8.542813 8.202752 8.235074 8.266099 41 H 5.936910 6.332974 6.118676 6.072844 5.935494 42 H 4.305257 5.242189 5.253398 4.230486 2.932724 43 H 4.676235 5.872495 6.281185 5.509592 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096935 4.721637 3.025054 2.507420 1.400788 27 C 7.281522 5.973488 4.408038 3.778605 2.421870 28 C 7.448667 6.305939 5.209627 4.268497 2.793599 29 C 6.486129 5.516511 4.953221 3.763931 2.421398 30 C 5.124800 4.130416 3.771736 2.484810 1.400264 31 C 8.829765 7.726979 6.623921 5.706902 4.232016 32 H 6.321298 7.339924 9.052544 9.476328 10.909263 33 H 4.999066 6.449856 8.782964 8.594991 9.769455 34 H 2.969137 3.077011 4.280066 4.703062 6.054274 35 H 4.841395 5.243125 6.652501 6.263831 6.981026 36 H 1.085548 2.129266 4.483625 3.906540 4.937330 37 H 4.931064 3.482312 1.080016 2.211308 2.944222 38 H 6.291844 4.839869 2.725621 2.734129 2.161298 39 H 8.227165 6.869156 5.071902 4.655412 3.406643 40 H 6.949106 6.155191 5.896390 4.634514 3.406246 41 H 4.466446 3.729722 4.035387 2.673208 2.145416 42 H 2.752651 4.145293 6.481074 6.199359 7.341295 43 H 3.076892 4.101367 6.080547 6.111901 7.380184 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926644 13.249835 13.639902 12.770310 11.392977 33 H 11.046701 12.169655 12.156926 11.016228 9.767031 34 H 6.987744 8.268399 8.716383 7.998860 6.666661 35 H 8.113825 8.972460 8.842418 7.824449 6.827590 36 H 6.255966 7.319328 7.302891 6.216879 4.927159 37 H 2.915007 4.248630 5.283825 5.309251 4.310807 38 H 1.084743 2.134020 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599493 9.712791 9.737420 8.652878 7.386934 43 H 8.469137 9.681037 9.932981 9.029778 7.719471 31 32 33 34 35 31 C 0.000000 32 H 15.055158 0.000000 33 H 13.448033 4.165316 0.000000 34 H 10.114830 5.563422 6.090536 0.000000 35 H 9.972405 8.010208 6.995573 4.185516 0.000000 36 H 8.621956 6.890947 4.865855 3.979688 5.081202 37 H 6.626596 9.742627 9.760793 4.969235 7.443511 38 H 4.587935 11.772317 11.255405 6.879475 8.490127 39 H 2.672046 14.060921 13.147995 9.054574 9.897487 40 H 2.673183 13.251719 11.202824 8.614120 7.985069 41 H 4.603185 10.767589 8.885543 6.259208 6.130193 42 H 11.044862 5.193441 2.568808 4.792211 6.214301 43 H 11.292387 4.797419 3.536018 4.764026 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605439 2.255840 0.000000 39 H 8.318917 4.703382 2.462613 0.000000 40 H 6.540217 6.331035 4.957273 4.297940 0.000000 41 H 4.123399 4.781251 4.293426 4.957438 2.486198 42 H 2.492684 7.489864 8.827369 10.679834 8.921234 43 H 3.226475 6.963456 8.497866 10.548371 9.471207 41 42 43 41 H 0.000000 42 H 6.571062 0.000000 43 H 7.095864 1.782416 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): 0.3255886 0.0636696 0.0617263 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 2864.6327868034 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000024 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2326 1842. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1850 687. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001646 -0.000000384 -0.000000082 2 9 -0.000000696 -0.000002232 0.000000362 3 9 -0.000001817 0.000001343 -0.000000095 4 8 0.000001105 0.000000759 -0.000000127 5 1 0.000001247 0.000000847 -0.000000264 6 7 -0.000000550 0.000002439 -0.000000306 7 7 0.000000543 0.000001612 -0.000000319 8 7 -0.000000060 0.000002152 -0.000000289 9 7 0.000000255 -0.000000202 0.000000055 10 7 -0.000000235 -0.000002114 0.000000367 11 6 0.000000358 0.000002016 -0.000000280 12 6 -0.000000846 0.000002633 -0.000000506 13 6 -0.000000035 0.000002036 -0.000000302 14 6 0.000000243 0.000001170 -0.000000178 15 6 -0.000000600 0.000000198 -0.000000114 16 6 -0.000000228 -0.000000680 0.000000159 17 6 -0.000000810 -0.000001356 0.000000335 18 6 -0.000001925 -0.000001287 0.000000281 19 6 -0.000002120 -0.000000110 0.000000137 20 6 -0.000001521 0.000000338 0.000000033 21 6 -0.000000070 0.000000601 -0.000000101 22 6 0.000000556 0.000000057 -0.000000067 23 6 0.000001700 -0.000000918 0.000000071 24 6 0.000000818 -0.000000682 0.000000065 25 6 0.000000618 -0.000001007 0.000000141 26 6 0.000001347 -0.000001448 0.000000139 27 6 0.000001120 -0.000001721 0.000000259 28 6 0.000000193 -0.000001586 0.000000222 29 6 -0.000000538 -0.000001123 0.000000229 30 6 -0.000000318 -0.000000848 0.000000159 31 6 -0.000000086 -0.000001875 0.000000285 32 1 0.000000692 0.000001784 -0.000000310 33 1 -0.000001425 0.000002877 -0.000000402 34 1 0.000000532 -0.000000839 0.000000113 35 1 -0.000002327 -0.000001755 0.000000425 36 1 -0.000000603 0.000001084 -0.000000157 37 1 0.000002275 -0.000001368 0.000000106 38 1 0.000002038 -0.000001631 0.000000165 39 1 0.000001631 -0.000002131 0.000000272 40 1 -0.000001238 -0.000000964 0.000000225 41 1 -0.000000825 -0.000000447 0.000000115 42 1 -0.000000643 0.000002292 -0.000000353 43 1 0.000000600 0.000002471 -0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002877 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 0.000000141 RMS 0.000000042 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= -1.00D-11 DEPred=-1.63D-11 R= 6.14D-01 Trust test= 6.14D-01 RLast= 4.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-3.63597610D-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= 2.24700282D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 -0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60287 -0.00000 0.00000 -0.00000 -0.00000 2.60287 R15 2.18766 -0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 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0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 -0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 -0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A7 2.27676 0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 -0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 -0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 -0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 -0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A26 2.03695 0.00000 0.00000 0.00000 0.00000 2.03695 A27 2.14564 -0.00000 0.00000 -0.00000 -0.00000 2.14564 A28 1.94359 0.00000 0.00000 0.00000 0.00000 1.94359 A29 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A30 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A31 2.10126 -0.00000 0.00000 -0.00000 -0.00000 2.10126 A32 2.08428 0.00000 0.00000 0.00000 0.00000 2.08428 A33 2.09755 0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11204 0.00000 0.00000 -0.00000 -0.00000 2.11204 A35 2.07474 -0.00000 0.00000 -0.00000 -0.00000 2.07474 A36 2.07906 0.00000 0.00000 0.00000 0.00000 2.07906 A37 2.00525 0.00000 0.00000 0.00000 0.00000 2.00525 A38 2.06947 0.00000 0.00000 -0.00000 -0.00000 2.06947 A39 2.18534 -0.00000 0.00000 -0.00000 -0.00000 2.18534 A40 2.17335 -0.00000 0.00000 -0.00000 -0.00000 2.17335 A41 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 A42 2.13774 -0.00000 0.00000 -0.00000 -0.00000 2.13774 A43 2.07011 0.00000 0.00000 0.00000 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2.98585 D77 1.17348 -0.00000 0.00000 -0.00002 -0.00002 1.17346 D78 -1.98082 -0.00000 0.00000 -0.00002 -0.00002 -1.98084 D79 -2.75549 0.00000 0.00000 -0.00001 -0.00001 -2.75551 D80 0.37340 -0.00000 0.00000 -0.00002 -0.00002 0.37338 D81 0.01167 -0.00000 0.00000 0.00000 0.00000 0.01167 D82 -3.13821 0.00000 0.00000 0.00000 0.00000 -3.13821 D83 -3.12471 -0.00000 0.00000 0.00000 0.00000 -3.12471 D84 0.00859 0.00000 0.00000 0.00000 0.00000 0.00860 D85 -3.00734 0.00000 0.00000 0.00004 0.00004 -3.00730 D86 0.13496 0.00000 0.00000 0.00004 0.00004 0.13499 D87 0.14289 0.00000 0.00000 0.00004 0.00004 0.14293 D88 -2.99800 0.00000 0.00000 0.00004 0.00004 -2.99796 D89 -3.13341 -0.00000 0.00000 -0.00000 -0.00000 -3.13341 D90 0.01837 -0.00000 0.00000 0.00000 0.00000 0.01837 D91 0.00748 -0.00000 0.00000 0.00000 0.00000 0.00748 D92 -3.12392 0.00000 0.00000 0.00000 0.00000 -3.12392 D93 3.13491 0.00000 0.00000 0.00000 0.00000 3.13491 D94 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D95 -0.00599 0.00000 0.00000 -0.00000 -0.00000 -0.00599 D96 3.13684 0.00000 0.00000 -0.00000 -0.00000 3.13683 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12769 -0.00000 0.00000 -0.00000 -0.00000 3.12769 D100 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14006 D103 3.13534 -0.00000 0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 0.00000 0.00000 -0.00000 -0.00000 -0.00337 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.639653D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582868 5.331210 7.264137 2 9 0 -1.125992 7.964974 3.820217 3 9 0 3.877122 9.621363 3.832065 4 8 0 3.100042 5.639932 4.899416 5 1 0 3.275056 5.388970 3.970575 6 7 0 5.296558 7.400542 0.961295 7 7 0 4.416014 5.999729 2.488755 8 7 0 4.967717 7.072038 3.097033 9 7 0 2.037245 7.549116 8.475042 10 7 0 -0.334696 9.377302 15.478923 11 6 0 4.635383 6.244784 1.209160 12 6 0 5.483612 7.895691 2.170861 13 6 0 4.926129 7.189495 4.545752 14 6 0 3.519076 6.945279 5.055737 15 6 0 2.407034 8.020752 4.910695 16 6 0 1.047495 7.532813 4.565269 17 6 0 0.103326 8.392350 4.139257 18 6 0 0.339784 9.824221 4.264400 19 6 0 1.628894 10.191363 4.201991 20 6 0 2.656148 9.361253 4.347052 21 6 0 3.043500 7.598254 6.287086 22 6 0 2.260641 6.935970 7.350807 23 6 0 0.956773 5.544715 8.846185 24 6 0 1.298767 6.773333 9.341063 25 6 0 0.947362 7.316158 10.666789 26 6 0 0.338690 6.517181 11.643191 27 6 0 0.005253 7.042961 12.881116 28 6 0 0.283818 8.385912 13.160688 29 6 0 0.896921 9.192544 12.196430 30 6 0 1.224980 8.656948 10.959961 31 6 0 -0.058801 8.935560 14.445033 32 1 0 4.306280 5.565839 0.436139 33 1 0 5.967385 8.828033 2.423268 34 1 0 0.817127 6.480105 4.671911 35 1 0 -0.478057 10.459510 4.598600 36 1 0 3.666290 8.391680 6.688362 37 1 0 0.375586 4.764126 9.314518 38 1 0 0.129949 5.471830 11.442351 39 1 0 -0.464843 6.421797 13.635124 40 1 0 1.110952 10.231562 12.420689 41 1 0 1.699888 9.271317 10.204326 42 1 0 5.297159 8.175371 4.815675 43 1 0 5.570564 6.422115 4.984053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112262 0.000000 3 F 5.953833 5.270191 0.000000 4 O 2.826487 4.942657 4.194626 0.000000 5 H 3.703294 5.101728 4.277244 0.977936 0.000000 6 N 7.602594 7.052742 3.897200 4.840788 4.145920 7 N 5.592665 6.028997 3.900143 2.769932 1.967384 8 N 5.643796 6.201098 2.868576 2.964409 2.541828 9 N 2.567461 5.643262 5.407087 4.190420 5.146711 10 N 9.355780 11.770567 12.387423 11.734194 12.703510 11 C 6.842164 6.555160 4.342336 4.042414 3.195046 12 C 6.908967 6.812638 2.884156 4.267888 3.794777 13 C 4.692572 6.144587 2.742945 2.420913 2.509734 14 C 3.351291 4.913548 2.964287 1.379839 1.912909 15 C 3.667639 3.697909 2.426223 2.479655 2.926356 16 C 3.523857 2.337929 3.592550 2.812046 3.148294 17 C 4.617845 1.340022 3.980751 4.139318 4.371340 18 C 5.543540 2.408858 3.569429 5.052776 5.326688 19 C 5.744558 3.562577 2.348675 4.833860 5.081966 20 C 5.089456 4.065924 1.350424 3.788189 4.037798 21 C 2.868373 4.858455 3.288620 2.400802 3.209482 22 C 1.744174 4.999320 4.712313 2.897176 3.853339 23 C 1.714776 5.954488 7.091466 4.492177 5.400951 24 C 2.544417 6.146479 6.716267 4.925182 5.887642 25 C 3.990229 7.182987 7.785301 6.380153 7.346529 26 C 4.704319 8.089519 9.119766 7.339831 8.292415 27 C 6.080248 9.177675 10.174716 8.674891 9.634576 28 C 6.766686 9.455641 10.072803 9.149870 10.118663 29 C 6.301423 8.704025 8.889774 8.409590 9.369493 30 C 4.984750 7.548632 7.666215 7.024845 7.983359 31 C 8.200712 10.722297 11.340057 10.581032 11.550203 32 H 7.354834 6.835014 5.306955 4.623997 3.686047 33 H 7.408492 7.280957 2.642590 4.951459 4.633567 34 H 2.936998 2.589582 4.465021 2.443225 2.779184 35 H 6.136120 2.692287 4.500851 6.010126 6.339610 36 H 3.746817 5.601277 3.116890 3.330628 4.068869 37 H 2.446053 6.533568 8.118546 5.261446 6.111881 38 H 4.425858 8.117271 9.443324 7.187469 8.107158 39 H 6.780264 9.957455 11.188827 9.467434 10.414273 40 H 7.129249 9.171121 9.043700 9.033775 9.976898 41 H 4.917606 7.102745 6.743040 6.579472 7.510887 42 H 5.280168 6.503236 2.252751 3.356008 3.545014 43 H 4.721290 6.969849 3.798685 2.592770 2.713648 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191556 6.625313 6.143146 0.000000 10 N 15.696500 14.238036 13.665321 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431801 12 C 1.320307 2.198976 1.342515 7.193070 14.599739 13 C 3.609721 2.430431 1.454067 4.890225 12.328706 14 C 4.486776 2.878881 2.439497 3.775194 11.375812 15 C 4.932724 3.739829 3.278188 3.614382 11.002034 16 C 5.573209 4.243722 4.211433 4.033137 11.154390 17 C 6.168694 5.200775 5.147014 4.821838 11.390786 18 C 6.430733 5.864750 5.509538 5.078089 11.243673 19 C 5.634053 5.317236 4.700942 5.040554 11.475521 20 C 4.720117 4.224954 3.485168 4.550515 11.526662 21 C 5.786139 4.343546 3.762439 2.408758 9.953245 22 C 7.089322 5.400160 5.043943 1.299907 8.874803 23 C 9.189631 7.251917 7.174478 2.307117 7.768514 24 C 9.305710 7.567682 7.248333 1.377382 6.864559 25 C 10.635752 8.980243 8.574616 2.458834 5.389677 26 C 11.809474 10.034740 9.735120 3.739939 4.831830 27 C 13.046375 11.337738 10.970650 4.878388 3.509033 28 C 13.225872 11.690126 11.177759 5.072475 2.596079 29 C 12.198210 10.808192 10.191513 4.224917 3.510808 30 C 10.868746 9.434238 8.851308 2.839347 4.834512 31 C 14.589288 13.099452 12.550525 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585212 16.197260 33 H 2.150605 3.226506 2.129980 7.328410 14.507516 34 H 5.889072 4.236616 4.478618 4.134644 11.247753 35 H 7.478868 6.949318 6.586815 5.461130 10.934950 36 H 6.036507 4.890829 4.041387 2.560455 9.708414 37 H 10.047039 8.027628 8.066674 3.349926 7.732127 38 H 11.843408 9.940619 9.777985 4.093631 5.635824 39 H 13.956275 12.175485 11.873789 5.844462 3.485906 40 H 12.524044 11.290490 10.572974 4.860213 3.488903 41 H 10.093040 8.809691 8.125832 2.463779 5.654390 42 H 3.931489 3.305207 2.068721 4.940668 12.118881 43 H 4.149093 2.781709 2.084866 5.093278 12.399497 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617346 1.516418 0.000000 15 C 4.671291 4.121609 2.677687 1.553807 0.000000 16 C 5.078920 5.054107 3.893848 2.587367 1.485177 17 C 5.808360 5.750542 4.987137 3.821165 2.457697 18 C 6.371737 5.878868 5.296744 4.361470 2.818461 19 C 5.794092 4.924880 4.472263 3.852107 2.412326 20 C 4.845216 3.857231 3.147829 2.661542 1.475362 21 C 5.491020 4.794363 2.596848 1.472674 1.574181 22 C 6.620949 6.175795 3.877814 2.617459 2.674384 23 C 8.505670 8.401149 6.079047 4.784817 4.870534 24 C 8.805693 8.377614 6.027102 4.829427 4.734181 25 C 10.207648 9.648534 7.301625 6.183459 5.979942 26 C 11.287372 10.867177 8.477632 7.327528 7.201755 27 C 12.582120 12.060229 9.680640 8.578639 8.381661 28 C 12.898045 12.167763 9.858985 8.844916 8.526651 29 C 11.974368 11.100972 8.875787 7.931922 7.532295 30 C 10.607899 9.796109 7.549438 6.561444 6.196420 31 C 14.299090 13.507589 11.220251 10.243110 9.890441 32 H 1.080202 3.134259 4.461994 4.885001 5.445675 33 H 3.149835 1.080281 2.876448 4.058185 4.417588 34 H 5.159951 5.480439 4.171696 2.768436 2.226750 35 H 7.443084 6.928823 6.316726 5.341898 3.790607 36 H 5.964055 4.894535 2.761018 2.186141 2.209845 37 H 9.275508 9.323651 7.023603 5.725048 5.841751 38 H 11.207791 10.977127 8.574194 7.378758 7.371882 39 H 13.433101 12.999454 10.595689 9.473728 9.323089 40 H 12.410254 11.385756 9.264145 8.416724 7.935208 41 H 9.934286 8.985849 6.838280 5.935307 5.485117 42 H 4.143919 2.666088 1.087416 2.175393 2.895817 43 H 3.893048 3.176953 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359607 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636849 3.726712 4.044288 3.615653 2.649894 22 C 3.096315 4.133897 4.643016 4.572935 3.880846 23 C 4.720912 5.567097 6.299810 6.603910 6.139709 24 C 4.842330 5.577551 6.000006 6.180775 5.786187 25 C 6.106186 6.669277 6.902906 7.108087 6.858676 26 C 7.185464 7.738260 8.085980 8.398553 8.166578 27 C 8.395209 8.845935 9.060636 9.374213 9.232116 28 C 8.671344 9.023238 9.011981 9.237269 9.179292 29 C 7.811017 8.135609 7.976624 8.089776 8.045873 30 C 6.495173 6.917379 6.853951 6.941739 6.802563 31 C 10.039986 10.321356 10.227115 10.456829 10.465246 32 H 5.615904 6.274318 6.965808 6.538005 5.694150 33 H 5.520061 6.125490 6.004335 4.883136 3.866465 34 H 1.082884 2.109482 3.402504 3.827954 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380942 4.358143 3.684004 2.728038 37 H 5.538272 6.326252 7.149094 7.560663 7.142146 38 H 7.237665 7.865451 8.397043 8.771753 8.476589 39 H 9.261954 9.714802 10.001719 10.371951 10.229822 40 H 8.306317 8.542841 8.202786 8.235101 8.266117 41 H 5.936916 6.332982 6.118686 6.072854 5.935502 42 H 4.305256 5.242187 5.253397 4.230484 2.932723 43 H 4.676236 5.872495 6.281185 5.509593 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540215 1.475023 0.000000 26 C 6.096932 4.721635 3.025055 2.507419 1.400788 27 C 7.281520 5.973486 4.408038 3.778604 2.421870 28 C 7.448668 6.305939 5.209625 4.268496 2.793599 29 C 6.486132 5.516513 4.953218 3.763931 2.421398 30 C 5.124804 4.130418 3.771734 2.484810 1.400264 31 C 8.829765 7.726979 6.623920 5.706901 4.232016 32 H 6.321305 7.339928 9.052542 9.476331 10.909269 33 H 4.999054 6.449844 8.782953 8.594979 9.769443 34 H 2.969138 3.077017 4.280073 4.703078 6.054296 35 H 4.841398 5.243133 6.652513 6.263861 6.981074 36 H 1.085548 2.129266 4.483625 3.906538 4.937327 37 H 4.931064 3.482313 1.080016 2.211308 2.944220 38 H 6.291837 4.839864 2.725624 2.734128 2.161297 39 H 8.227161 6.869154 5.071903 4.655411 3.406643 40 H 6.949111 6.155194 5.896387 4.634514 3.406246 41 H 4.466453 3.729726 4.035384 2.673208 2.145417 42 H 2.752652 4.145293 6.481073 6.199354 7.341288 43 H 3.076890 4.101361 6.080540 6.111886 7.380163 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926644 13.249837 13.639910 12.770323 11.392989 33 H 11.046683 12.169638 12.156915 11.016223 9.767026 34 H 6.987776 8.268434 8.716413 7.998880 6.666676 35 H 8.113895 8.972539 8.842489 7.824499 6.827626 36 H 6.255957 7.319320 7.302886 6.216880 4.927162 37 H 2.915010 4.248630 5.283822 5.309246 4.310803 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083499 42 H 8.599476 9.712773 9.737410 8.652877 7.386935 43 H 8.469101 9.681000 9.932952 9.029762 7.719460 31 32 33 34 35 31 C 0.000000 32 H 15.055167 0.000000 33 H 13.448022 4.165316 0.000000 34 H 10.114862 5.563437 6.090510 0.000000 35 H 9.972484 8.010243 6.995535 4.185516 0.000000 36 H 8.621952 6.890955 4.865847 3.979689 5.081205 37 H 6.626594 9.742624 9.760782 4.969240 7.443520 38 H 4.587935 11.772310 11.255381 6.879512 8.490203 39 H 2.672045 14.060920 13.147974 9.054614 9.897578 40 H 2.673183 13.251737 11.202824 8.614136 7.985110 41 H 4.603185 10.767605 8.885544 6.259213 6.130205 42 H 11.044850 5.193442 2.568809 4.792211 6.214301 43 H 11.292356 4.797410 3.536032 4.764028 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605425 2.255850 0.000000 39 H 8.318906 4.703385 2.462614 0.000000 40 H 6.540222 6.331029 4.957273 4.297940 0.000000 41 H 4.123409 4.781245 4.293426 4.957438 2.486198 42 H 2.492685 7.489864 8.827345 10.679811 8.921238 43 H 3.226471 6.963452 8.497820 10.548326 9.471198 41 42 43 41 H 0.000000 42 H 6.571074 0.000000 43 H 7.095868 1.782416 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): 0.3255872 0.0636695 0.0617262 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 2864.6318428202 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000061 0.000040 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2999. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2413 1999. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2999. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 3293 2688. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 3 cycles NFock= 3 Conv=0.95D-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 0.000001579 -0.000000456 0.000000076 2 9 -0.000000388 -0.000002179 0.000000493 3 9 -0.000001608 0.000001361 -0.000000215 4 8 0.000001191 0.000000680 -0.000000341 5 1 0.000001181 0.000000964 -0.000000079 6 7 -0.000000378 0.000002526 -0.000000477 7 7 0.000000544 0.000001948 -0.000000233 8 7 -0.000000064 0.000002067 -0.000000529 9 7 0.000000221 -0.000000034 -0.000000141 10 7 -0.000000319 -0.000002097 0.000000293 11 6 0.000000152 0.000001909 -0.000000291 12 6 -0.000000800 0.000002465 -0.000000181 13 6 0.000000129 0.000002016 -0.000000429 14 6 0.000000227 0.000000870 -0.000000182 15 6 -0.000000277 0.000000201 0.000000073 16 6 -0.000000382 -0.000000728 0.000000029 17 6 -0.000001228 -0.000001087 0.000000120 18 6 -0.000001694 -0.000001233 0.000000386 19 6 -0.000002374 -0.000000458 0.000000182 20 6 -0.000001850 0.000000709 0.000000012 21 6 -0.000000139 0.000000707 -0.000000002 22 6 0.000000573 0.000000031 0.000000061 23 6 0.000001760 -0.000001044 0.000000028 24 6 0.000000829 -0.000000818 -0.000000001 25 6 0.000000663 -0.000000972 0.000000156 26 6 0.000001233 -0.000001547 0.000000291 27 6 0.000001056 -0.000001571 0.000000282 28 6 0.000000100 -0.000001616 0.000000304 29 6 -0.000000554 -0.000001160 0.000000404 30 6 -0.000000200 -0.000000736 0.000000164 31 6 0.000000047 -0.000001930 0.000000215 32 1 0.000000623 0.000001758 -0.000000401 33 1 -0.000001396 0.000002857 -0.000000417 34 1 0.000000525 -0.000001011 0.000000132 35 1 -0.000002227 -0.000001851 0.000000421 36 1 -0.000000585 0.000001113 -0.000000145 37 1 0.000002282 -0.000001338 0.000000090 38 1 0.000001983 -0.000001610 0.000000112 39 1 0.000001587 -0.000002094 0.000000186 40 1 -0.000001198 -0.000000988 0.000000206 41 1 -0.000000752 -0.000000467 0.000000097 42 1 -0.000000645 0.000002341 -0.000000322 43 1 0.000000571 0.000002502 -0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002857 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 0.000000367 RMS 0.000000093 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= 3.87D-11 DEPred=-1.64D-11 R=-2.36D+00 Trust test=-2.36D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.84015016D-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: 0.30306 0.69694 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 -0.00000 0.00000 3.29601 R2 3.24046 -0.00000 -0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 -0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 -0.00000 0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 -0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 -0.00000 0.00000 2.49502 R9 2.55234 -0.00000 -0.00000 0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 -0.00000 -0.00000 0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 -0.00000 0.00000 2.74779 R13 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D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00091 0.00000 -0.00000 0.00000 -0.00000 0.00091 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 0.000022 0.000004 NO Predicted change in Energy=-4.382900D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582898 5.331196 7.264147 2 9 0 -1.125995 7.964962 3.820248 3 9 0 3.877115 9.621361 3.832061 4 8 0 3.100053 5.639927 4.899415 5 1 0 3.275056 5.388970 3.970571 6 7 0 5.296551 7.400554 0.961286 7 7 0 4.415994 5.999745 2.488743 8 7 0 4.967712 7.072045 3.097024 9 7 0 2.037255 7.549111 8.475043 10 7 0 -0.334728 9.377322 15.478903 11 6 0 4.635363 6.244803 1.209148 12 6 0 5.483614 7.895695 2.170854 13 6 0 4.926134 7.189496 4.545743 14 6 0 3.519084 6.945275 5.055736 15 6 0 2.407039 8.020745 4.910701 16 6 0 1.047499 7.532804 4.565283 17 6 0 0.103324 8.392339 4.139280 18 6 0 0.339781 9.824211 4.264424 19 6 0 1.628889 10.191355 4.202006 20 6 0 2.656146 9.361248 4.347058 21 6 0 3.043512 7.598248 6.287088 22 6 0 2.260658 6.935962 7.350812 23 6 0 0.956798 5.544704 8.846193 24 6 0 1.298780 6.773327 9.341066 25 6 0 0.947366 7.316157 10.666787 26 6 0 0.338664 6.517190 11.643180 27 6 0 0.005219 7.042976 12.881100 28 6 0 0.283805 8.385921 13.160677 29 6 0 0.896936 9.192543 12.196429 30 6 0 1.225004 8.656942 10.959965 31 6 0 -0.058824 8.935575 14.445017 32 1 0 4.306248 5.565866 0.436125 33 1 0 5.967399 8.828030 2.423264 34 1 0 0.817134 6.480095 4.671924 35 1 0 -0.478060 10.459498 4.598634 36 1 0 3.666303 8.391674 6.688362 37 1 0 0.375617 4.764111 9.314528 38 1 0 0.129905 5.471845 11.442336 39 1 0 -0.464901 6.421820 13.635100 40 1 0 1.110982 10.231557 12.420692 41 1 0 1.699933 9.271303 10.204337 42 1 0 5.297163 8.175372 4.815668 43 1 0 5.570573 6.422116 4.984038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112266 0.000000 3 F 5.953836 5.270191 0.000000 4 O 2.826487 4.942658 4.194626 0.000000 5 H 3.703294 5.101723 4.277241 0.977936 0.000000 6 N 7.602599 7.052752 3.897195 4.840793 4.145926 7 N 5.592663 6.028982 3.900127 2.769930 1.967384 8 N 5.643796 6.201098 2.868570 2.964410 2.541831 9 N 2.567461 5.643244 5.407087 4.190422 5.146711 10 N 9.355780 11.770518 12.387417 11.734197 12.703511 11 C 6.842166 6.555153 4.342321 4.042416 3.195049 12 C 6.908971 6.812653 2.884158 4.267892 3.794783 13 C 4.692571 6.144587 2.742945 2.420913 2.509736 14 C 3.351291 4.913548 2.964288 1.379840 1.912908 15 C 3.667641 3.697909 2.426223 2.479655 2.926352 16 C 3.523861 2.337929 3.592550 2.812047 3.148288 17 C 4.617849 1.340022 3.980751 4.139319 4.371335 18 C 5.543542 2.408859 3.569429 5.052776 5.326683 19 C 5.744560 3.562577 2.348675 4.833860 5.081961 20 C 5.089459 4.065924 1.350424 3.788189 4.037794 21 C 2.868373 4.858454 3.288623 2.400802 3.209482 22 C 1.744174 4.999314 4.712315 2.897177 3.853338 23 C 1.714776 5.954477 7.091468 4.492178 5.400951 24 C 2.544417 6.146459 6.716268 4.925184 5.887643 25 C 3.990229 7.182957 7.785299 6.380155 7.346530 26 C 4.704320 8.089470 9.119764 7.339837 8.292419 27 C 6.080249 9.177622 10.174712 8.674897 9.634579 28 C 6.766687 9.455599 10.072799 9.149873 10.118664 29 C 6.301424 8.704000 8.889770 8.409590 9.369491 30 C 4.984751 7.548615 7.666213 7.024845 7.983357 31 C 8.200713 10.722251 11.340052 10.581036 11.550203 32 H 7.354835 6.834999 5.306936 4.623998 3.686049 33 H 7.408499 7.280981 2.642607 4.951465 4.633573 34 H 2.937002 2.589582 4.465021 2.443226 2.779178 35 H 6.136121 2.692288 4.500851 6.010126 6.339605 36 H 3.746816 5.601275 3.116894 3.330628 4.068869 37 H 2.446053 6.533560 8.118548 5.261447 6.111880 38 H 4.425859 8.117212 9.443323 7.187478 8.107165 39 H 6.780264 9.957392 11.188822 9.467441 10.414278 40 H 7.129249 9.171105 9.043695 9.033774 9.976894 41 H 4.917606 7.102745 6.743038 6.579469 7.510883 42 H 5.280166 6.503237 2.252754 3.356008 3.545016 43 H 4.721288 6.969849 3.798686 2.592769 2.713651 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191558 6.625309 6.143148 0.000000 10 N 15.696499 14.238035 13.665325 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825894 15.431797 12 C 1.320307 2.198975 1.342515 7.193074 14.599743 13 C 3.609721 2.430432 1.454067 4.890229 12.328715 14 C 4.486779 2.878876 2.439497 3.775195 11.375813 15 C 4.932726 3.739815 3.278186 3.614376 11.002021 16 C 5.573215 4.243707 4.211432 4.033127 11.154366 17 C 6.168702 5.200759 5.147013 4.821822 11.390747 18 C 6.430739 5.864734 5.509537 5.078072 11.243629 19 C 5.634055 5.317219 4.700939 5.040542 11.475488 20 C 4.720117 4.224937 3.485165 4.550509 11.526646 21 C 5.786141 4.343540 3.762438 2.408758 9.953244 22 C 7.089325 5.400156 5.043944 1.299907 8.874803 23 C 9.189635 7.251915 7.174479 2.307117 7.768516 24 C 9.305713 7.567680 7.248335 1.377382 6.864559 25 C 10.635755 8.980241 8.574619 2.458834 5.389677 26 C 11.809480 10.034743 9.735128 3.739941 4.831830 27 C 13.046380 11.337741 10.970658 4.878389 3.509033 28 C 13.225873 11.690124 11.177763 5.072475 2.596079 29 C 12.198207 10.808186 10.191511 4.224915 3.510808 30 C 10.868743 9.434231 8.851305 2.839344 4.834512 31 C 14.589288 13.099450 12.550528 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585208 16.197253 33 H 2.150605 3.226506 2.129979 7.328417 14.507523 34 H 5.889079 4.236604 4.478617 4.134635 11.247733 35 H 7.478874 6.949302 6.586813 5.461109 10.934893 36 H 6.036508 4.890824 4.041386 2.560457 9.708416 37 H 10.047043 8.027626 8.066676 3.349925 7.732129 38 H 11.843418 9.940627 9.777998 4.093634 5.635824 39 H 13.956282 12.175490 11.873800 5.844464 3.485906 40 H 12.524039 11.290480 10.572969 4.860210 3.488903 41 H 10.093034 8.809680 8.125824 2.463775 5.654390 42 H 3.931488 3.305206 2.068721 4.940671 12.118888 43 H 4.149091 2.781716 2.084867 5.093287 12.399516 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066076 3.617350 1.516418 0.000000 15 C 4.671283 4.121615 2.677687 1.553806 0.000000 16 C 5.078913 5.054117 3.893848 2.587367 1.485177 17 C 5.808352 5.750555 4.987137 3.821165 2.457697 18 C 6.371726 5.878881 5.296744 4.361470 2.818461 19 C 5.794079 4.924890 4.472263 3.852107 2.412326 20 C 4.845204 3.857238 3.147828 2.661543 1.475363 21 C 5.491017 4.794367 2.596848 1.472674 1.574180 22 C 6.620948 6.175799 3.877815 2.617460 2.674383 23 C 8.505671 8.401154 6.079049 4.784817 4.870532 24 C 8.805692 8.377619 6.027107 4.829428 4.734176 25 C 10.207647 9.648538 7.301631 6.183460 5.979935 26 C 11.287374 10.867186 8.477645 7.327533 7.201744 27 C 12.582121 12.060238 9.680653 8.578644 8.381649 28 C 12.898042 12.167767 9.858993 8.844918 8.526640 29 C 11.974362 11.100972 8.875788 7.931921 7.532288 30 C 10.607893 9.796108 7.549437 6.561442 6.196414 31 C 14.299086 13.507593 11.220259 10.243111 9.890429 32 H 1.080202 3.134259 4.461995 4.884998 5.445664 33 H 3.149835 1.080281 2.876447 4.058192 4.417603 34 H 5.159947 5.480449 4.171696 2.768436 2.226750 35 H 7.443074 6.928835 6.316725 5.341897 3.790606 36 H 5.964052 4.894538 2.761018 2.186141 2.209845 37 H 9.275509 9.323655 7.023603 5.725048 5.841750 38 H 11.207798 10.977141 8.574213 7.378766 7.371871 39 H 13.433105 12.999465 10.595706 9.473734 9.323076 40 H 12.410245 11.385752 9.264142 8.416720 7.935201 41 H 9.934277 8.985844 6.838272 5.935302 5.485114 42 H 4.143918 2.666088 1.087416 2.175393 2.895817 43 H 3.893051 3.176949 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636848 3.726710 4.044286 3.615651 2.649894 22 C 3.096312 4.133892 4.643010 4.572931 3.880845 23 C 4.720907 5.567089 6.299802 6.603904 6.139708 24 C 4.842319 5.577535 5.999989 6.180762 5.786181 25 C 6.106170 6.669252 6.902879 7.108068 6.858666 26 C 7.185439 7.738222 8.085939 8.398525 8.166565 27 C 8.395183 8.845894 9.060591 9.374181 9.232101 28 C 8.671323 9.023205 9.011944 9.237241 9.179278 29 C 7.811004 8.135588 7.976599 8.089758 8.045863 30 C 6.495164 6.917364 6.853933 6.941726 6.802555 31 C 10.039963 10.321319 10.227074 10.456799 10.465230 32 H 5.615891 6.274303 6.965791 6.537986 5.694133 33 H 5.520079 6.125513 6.004360 4.883160 3.866484 34 H 1.082884 2.109482 3.402505 3.827953 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380940 4.358140 3.684002 2.728039 37 H 5.538268 6.326245 7.149087 7.560658 7.142145 38 H 7.237637 7.865406 8.396997 8.771722 8.476575 39 H 9.261923 9.714753 10.001667 10.371915 10.229805 40 H 8.306308 8.542826 8.202767 8.235086 8.266108 41 H 5.936916 6.332981 6.118683 6.072851 5.935499 42 H 4.305256 5.242188 5.253397 4.230485 2.932723 43 H 4.676236 5.872495 6.281185 5.509592 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096934 4.721637 3.025054 2.507420 1.400788 27 C 7.281522 5.973487 4.408038 3.778605 2.421870 28 C 7.448667 6.305939 5.209626 4.268497 2.793599 29 C 6.486130 5.516512 4.953220 3.763931 2.421398 30 C 5.124801 4.130416 3.771736 2.484810 1.400264 31 C 8.829765 7.726979 6.623921 5.706901 4.232016 32 H 6.321301 7.339925 9.052542 9.476329 10.909264 33 H 4.999062 6.449851 8.782960 8.594987 9.769451 34 H 2.969138 3.077014 4.280068 4.703068 6.054283 35 H 4.841394 5.243125 6.652501 6.263838 6.981039 36 H 1.085548 2.129266 4.483625 3.906539 4.937329 37 H 4.931064 3.482312 1.080016 2.211308 2.944221 38 H 6.291842 4.839867 2.725622 2.734129 2.161297 39 H 8.227164 6.869155 5.071902 4.655411 3.406643 40 H 6.949107 6.155192 5.896389 4.634514 3.406246 41 H 4.466448 3.729723 4.035386 2.673208 2.145416 42 H 2.752651 4.145293 6.481074 6.199357 7.341293 43 H 3.076891 4.101364 6.080544 6.111895 7.380175 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926643 13.249835 13.639904 12.770315 11.392981 33 H 11.046696 12.169649 12.156922 11.016225 9.767029 34 H 6.987754 8.268411 8.716395 7.998869 6.666669 35 H 8.113843 8.972482 8.842440 7.824467 6.827603 36 H 6.255964 7.319326 7.302889 6.216879 4.927159 37 H 2.915008 4.248630 5.283824 5.309250 4.310806 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599488 9.712785 9.737416 8.652876 7.386933 43 H 8.469125 9.681024 9.932969 9.029769 7.719464 31 32 33 34 35 31 C 0.000000 32 H 15.055160 0.000000 33 H 13.448029 4.165316 0.000000 34 H 10.114842 5.563427 6.090526 0.000000 35 H 9.972430 8.010225 6.995560 4.185516 0.000000 36 H 8.621954 6.890950 4.865852 3.979689 5.081200 37 H 6.626596 9.742624 9.760789 4.969236 7.443511 38 H 4.587935 11.772313 11.255398 6.879485 8.490145 39 H 2.672045 14.060920 13.147989 9.054586 9.897512 40 H 2.673183 13.251726 11.202823 8.614129 7.985086 41 H 4.603185 10.767595 8.885542 6.259214 6.130201 42 H 11.044857 5.193441 2.568808 4.792211 6.214300 43 H 11.292374 4.797415 3.536023 4.764027 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605436 2.255843 0.000000 39 H 8.318914 4.703383 2.462613 0.000000 40 H 6.540217 6.331033 4.957273 4.297940 0.000000 41 H 4.123401 4.781250 4.293426 4.957438 2.486198 42 H 2.492684 7.489864 8.827363 10.679827 8.921233 43 H 3.226473 6.963454 8.497852 10.548356 9.471199 41 42 43 41 H 0.000000 42 H 6.571064 0.000000 43 H 7.095860 1.782416 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): 0.3255880 0.0636695 0.0617263 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 2864.6324928608 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000042 -0.000028 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 327. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2342 1831. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 327. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3145 470. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001625 -0.000000429 -0.000000027 2 9 -0.000000725 -0.000002238 0.000000362 3 9 -0.000001879 0.000001326 -0.000000082 4 8 0.000001125 0.000000783 -0.000000157 5 1 0.000001245 0.000000888 -0.000000256 6 7 -0.000000619 0.000002387 -0.000000377 7 7 0.000000633 0.000001728 -0.000000412 8 7 -0.000000094 0.000002136 -0.000000250 9 7 0.000000176 -0.000000201 0.000000062 10 7 -0.000000244 -0.000002104 0.000000394 11 6 0.000000321 0.000001977 -0.000000341 12 6 -0.000000778 0.000002586 -0.000000434 13 6 -0.000000024 0.000002057 -0.000000312 14 6 0.000000261 0.000001131 -0.000000186 15 6 -0.000000633 0.000000203 -0.000000115 16 6 -0.000000190 -0.000000690 0.000000163 17 6 -0.000000792 -0.000001399 0.000000337 18 6 -0.000001943 -0.000001274 0.000000270 19 6 -0.000002060 -0.000000140 0.000000124 20 6 -0.000001470 0.000000359 0.000000047 21 6 -0.000000066 0.000000635 -0.000000064 22 6 0.000000527 0.000000071 -0.000000077 23 6 0.000001675 -0.000000858 0.000000087 24 6 0.000000869 -0.000000710 0.000000118 25 6 0.000000640 -0.000001014 0.000000127 26 6 0.000001353 -0.000001451 0.000000124 27 6 0.000001117 -0.000001727 0.000000249 28 6 0.000000174 -0.000001556 0.000000267 29 6 -0.000000541 -0.000001125 0.000000221 30 6 -0.000000313 -0.000000859 0.000000152 31 6 -0.000000073 -0.000001891 0.000000240 32 1 0.000000702 0.000001778 -0.000000320 33 1 -0.000001418 0.000002900 -0.000000391 34 1 0.000000527 -0.000000827 0.000000110 35 1 -0.000002343 -0.000001742 0.000000434 36 1 -0.000000596 0.000001078 -0.000000151 37 1 0.000002275 -0.000001372 0.000000104 38 1 0.000002039 -0.000001627 0.000000165 39 1 0.000001632 -0.000002142 0.000000273 40 1 -0.000001238 -0.000000963 0.000000215 41 1 -0.000000827 -0.000000449 0.000000117 42 1 -0.000000655 0.000002288 -0.000000353 43 1 0.000000607 0.000002475 -0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002900 RMS 0.000001103 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 0.000000036 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= -3.73D-11 DEPred=-4.38D-11 R= 8.51D-01 Trust test= 8.51D-01 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-2.58911340D-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: 0.72410 0.27590 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 -0.00000 0.00000 0.00000 3.29601 R2 3.24046 0.00000 0.00000 -0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 -0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60752 -0.00000 -0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 -0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 -0.00000 0.00000 0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 -0.00000 0.00000 0.00000 2.74779 R13 2.45647 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-0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.13943 -0.00000 -0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.814069D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582888 5.331200 7.264144 2 9 0 -1.125994 7.964964 3.820239 3 9 0 3.877117 9.621362 3.832062 4 8 0 3.100050 5.639928 4.899415 5 1 0 3.275057 5.388970 3.970571 6 7 0 5.296554 7.400551 0.961289 7 7 0 4.416001 5.999741 2.488746 8 7 0 4.967714 7.072043 3.097026 9 7 0 2.037252 7.549112 8.475043 10 7 0 -0.334718 9.377317 15.478908 11 6 0 4.635370 6.244798 1.209151 12 6 0 5.483613 7.895695 2.170856 13 6 0 4.926133 7.189496 4.545746 14 6 0 3.519082 6.945276 5.055736 15 6 0 2.407038 8.020747 4.910699 16 6 0 1.047498 7.532806 4.565279 17 6 0 0.103324 8.392342 4.139274 18 6 0 0.339781 9.824213 4.264418 19 6 0 1.628890 10.191357 4.202002 20 6 0 2.656146 9.361249 4.347056 21 6 0 3.043509 7.598249 6.287087 22 6 0 2.260653 6.935964 7.350811 23 6 0 0.956790 5.544707 8.846191 24 6 0 1.298776 6.773329 9.341065 25 6 0 0.947365 7.316157 10.666788 26 6 0 0.338670 6.517188 11.643182 27 6 0 0.005227 7.042972 12.881105 28 6 0 0.283809 8.385919 13.160680 29 6 0 0.896933 9.192543 12.196430 30 6 0 1.224998 8.656943 10.959964 31 6 0 -0.058817 8.935571 14.445022 32 1 0 4.306259 5.565858 0.436128 33 1 0 5.967394 8.828032 2.423265 34 1 0 0.817132 6.480097 4.671920 35 1 0 -0.478060 10.459500 4.598626 36 1 0 3.666299 8.391676 6.688362 37 1 0 0.375607 4.764115 9.314525 38 1 0 0.129915 5.471842 11.442339 39 1 0 -0.464886 6.421815 13.635106 40 1 0 1.110976 10.231558 12.420692 41 1 0 1.699922 9.271306 10.204335 42 1 0 5.297162 8.175372 4.815670 43 1 0 5.570570 6.422116 4.984042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112264 0.000000 3 F 5.953836 5.270191 0.000000 4 O 2.826488 4.942658 4.194626 0.000000 5 H 3.703295 5.101725 4.277242 0.977936 0.000000 6 N 7.602599 7.052750 3.897197 4.840791 4.145924 7 N 5.592665 6.028988 3.900133 2.769931 1.967384 8 N 5.643797 6.201099 2.868572 2.964410 2.541830 9 N 2.567461 5.643249 5.407087 4.190422 5.146712 10 N 9.355780 11.770532 12.387418 11.734197 12.703512 11 C 6.842167 6.555156 4.342326 4.042415 3.195048 12 C 6.908971 6.812649 2.884158 4.267891 3.794781 13 C 4.692573 6.144587 2.742945 2.420913 2.509735 14 C 3.351291 4.913548 2.964288 1.379840 1.912908 15 C 3.667641 3.697909 2.426223 2.479655 2.926353 16 C 3.523860 2.337929 3.592550 2.812046 3.148290 17 C 4.617848 1.340022 3.980751 4.139319 4.371337 18 C 5.543541 2.408859 3.569429 5.052776 5.326685 19 C 5.744559 3.562577 2.348675 4.833860 5.081963 20 C 5.089458 4.065924 1.350424 3.788189 4.037795 21 C 2.868373 4.858454 3.288622 2.400802 3.209482 22 C 1.744174 4.999316 4.712314 2.897177 3.853339 23 C 1.714776 5.954480 7.091467 4.492179 5.400952 24 C 2.544417 6.146465 6.716268 4.925184 5.887643 25 C 3.990229 7.182966 7.785299 6.380155 7.346531 26 C 4.704319 8.089483 9.119764 7.339837 8.292419 27 C 6.080248 9.177637 10.174713 8.674896 9.634579 28 C 6.766687 9.455612 10.072800 9.149873 10.118664 29 C 6.301424 8.704008 8.889771 8.409591 9.369492 30 C 4.984751 7.548621 7.666213 7.024846 7.983358 31 C 8.200713 10.722264 11.340052 10.581035 11.550204 32 H 7.354836 6.835005 5.306943 4.623998 3.686049 33 H 7.408498 7.280974 2.642601 4.951463 4.633571 34 H 2.937001 2.589582 4.465021 2.443225 2.779180 35 H 6.136119 2.692288 4.500850 6.010126 6.339607 36 H 3.746817 5.601276 3.116893 3.330628 4.068869 37 H 2.446053 6.533561 8.118548 5.261448 6.111882 38 H 4.425859 8.117227 9.443324 7.187476 8.107164 39 H 6.780264 9.957409 11.188823 9.467440 10.414278 40 H 7.129249 9.171111 9.043696 9.033775 9.976895 41 H 4.917606 7.102747 6.743038 6.579470 7.510884 42 H 5.280167 6.503237 2.252753 3.356008 3.545015 43 H 4.721289 6.969849 3.798686 2.592769 2.713650 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191558 6.625311 6.143148 0.000000 10 N 15.696500 14.238036 13.665323 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825895 15.431799 12 C 1.320307 2.198975 1.342515 7.193073 14.599741 13 C 3.609721 2.430432 1.454067 4.890228 12.328713 14 C 4.486778 2.878878 2.439497 3.775195 11.375813 15 C 4.932726 3.739820 3.278187 3.614378 11.002025 16 C 5.573214 4.243712 4.211432 4.033130 11.154374 17 C 6.168701 5.200765 5.147014 4.821826 11.390758 18 C 6.430739 5.864740 5.509538 5.078076 11.243641 19 C 5.634056 5.317225 4.700940 5.040545 11.475497 20 C 4.720118 4.224943 3.485166 4.550510 11.526650 21 C 5.786141 4.343542 3.762439 2.408758 9.953244 22 C 7.089325 5.400158 5.043944 1.299907 8.874803 23 C 9.189635 7.251917 7.174480 2.307117 7.768515 24 C 9.305713 7.567682 7.248335 1.377382 6.864559 25 C 10.635755 8.980242 8.574618 2.458834 5.389677 26 C 11.809479 10.034744 9.735127 3.739940 4.831830 27 C 13.046379 11.337741 10.970656 4.878389 3.509033 28 C 13.225873 11.690126 11.177762 5.072475 2.596079 29 C 12.198208 10.808189 10.191512 4.224915 3.510808 30 C 10.868744 9.434234 8.851306 2.839345 4.834512 31 C 14.589288 13.099451 12.550528 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585211 16.197256 33 H 2.150605 3.226506 2.129979 7.328415 14.507520 34 H 5.889078 4.236608 4.478617 4.134638 11.247739 35 H 7.478874 6.949308 6.586814 5.461114 10.934908 36 H 6.036508 4.890826 4.041386 2.560456 9.708415 37 H 10.047043 8.027628 8.066676 3.349925 7.732128 38 H 11.843416 9.940626 9.777995 4.093634 5.635824 39 H 13.956281 12.175490 11.873798 5.844463 3.485906 40 H 12.524040 11.290483 10.572970 4.860211 3.488903 41 H 10.093036 8.809684 8.125826 2.463776 5.654390 42 H 3.931489 3.305207 2.068721 4.940670 12.118886 43 H 4.149092 2.781714 2.084867 5.093285 12.399511 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066077 3.617349 1.516418 0.000000 15 C 4.671286 4.121613 2.677687 1.553806 0.000000 16 C 5.078916 5.054114 3.893848 2.587367 1.485177 17 C 5.808356 5.750551 4.987137 3.821165 2.457697 18 C 6.371731 5.878877 5.296744 4.361470 2.818461 19 C 5.794084 4.924887 4.472263 3.852107 2.412326 20 C 4.845208 3.857236 3.147829 2.661543 1.475363 21 C 5.491019 4.794366 2.596849 1.472674 1.574180 22 C 6.620949 6.175799 3.877815 2.617460 2.674383 23 C 8.505672 8.401153 6.079049 4.784818 4.870533 24 C 8.805693 8.377618 6.027106 4.829428 4.734178 25 C 10.207648 9.648537 7.301629 6.183460 5.979937 26 C 11.287375 10.867184 8.477642 7.327532 7.201747 27 C 12.582122 12.060236 9.680650 8.578643 8.381653 28 C 12.898044 12.167766 9.858990 8.844917 8.526643 29 C 11.974364 11.100972 8.875788 7.931921 7.532290 30 C 10.607895 9.796108 7.549437 6.561443 6.196416 31 C 14.299088 13.507591 11.220257 10.243111 9.890432 32 H 1.080202 3.134259 4.461995 4.884999 5.445668 33 H 3.149835 1.080281 2.876447 4.058190 4.417598 34 H 5.159949 5.480446 4.171696 2.768436 2.226750 35 H 7.443079 6.928832 6.316725 5.341897 3.790606 36 H 5.964054 4.894537 2.761018 2.186141 2.209845 37 H 9.275510 9.323655 7.023604 5.725049 5.841750 38 H 11.207798 10.977138 8.574208 7.378764 7.371874 39 H 13.433105 12.999462 10.595702 9.473733 9.323080 40 H 12.410248 11.385752 9.264143 8.416721 7.935204 41 H 9.934280 8.985845 6.838274 5.935303 5.485115 42 H 4.143919 2.666088 1.087416 2.175393 2.895817 43 H 3.893050 3.176950 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636848 3.726710 4.044286 3.615651 2.649894 22 C 3.096313 4.133893 4.643011 4.572931 3.880845 23 C 4.720909 5.567091 6.299803 6.603905 6.139708 24 C 4.842322 5.577539 5.999993 6.180765 5.786183 25 C 6.106175 6.669259 6.902886 7.108073 6.858669 26 C 7.185446 7.738232 8.085950 8.398532 8.166568 27 C 8.395191 8.845905 9.060602 9.374189 9.232105 28 C 8.671329 9.023214 9.011954 9.237248 9.179282 29 C 7.811009 8.135595 7.976606 8.089763 8.045866 30 C 6.495167 6.917369 6.853938 6.941729 6.802557 31 C 10.039970 10.321329 10.227085 10.456806 10.465234 32 H 5.615897 6.274309 6.965798 6.537993 5.694139 33 H 5.520073 6.125506 6.004352 4.883152 3.866478 34 H 1.082884 2.109482 3.402504 3.827953 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380941 4.358141 3.684002 2.728038 37 H 5.538270 6.326246 7.149088 7.560659 7.142146 38 H 7.237644 7.865418 8.397008 8.771729 8.476578 39 H 9.261932 9.714766 10.001680 10.371924 10.229809 40 H 8.306311 8.542832 8.202772 8.235090 8.266110 41 H 5.936918 6.332983 6.118684 6.072852 5.935500 42 H 4.305256 5.242188 5.253397 4.230485 2.932723 43 H 4.676236 5.872495 6.281185 5.509592 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096933 4.721636 3.025054 2.507420 1.400788 27 C 7.281521 5.973487 4.408038 3.778605 2.421870 28 C 7.448667 6.305939 5.209626 4.268496 2.793599 29 C 6.486130 5.516512 4.953220 3.763931 2.421398 30 C 5.124802 4.130417 3.771735 2.484810 1.400264 31 C 8.829765 7.726979 6.623920 5.706901 4.232016 32 H 6.321303 7.339927 9.052544 9.476331 10.909267 33 H 4.999059 6.449849 8.782958 8.594985 9.769448 34 H 2.969138 3.077015 4.280070 4.703072 6.054287 35 H 4.841395 5.243127 6.652503 6.263844 6.981048 36 H 1.085548 2.129266 4.483625 3.906539 4.937328 37 H 4.931064 3.482313 1.080016 2.211308 2.944221 38 H 6.291841 4.839867 2.725623 2.734128 2.161297 39 H 8.227163 6.869155 5.071902 4.655411 3.406643 40 H 6.949108 6.155192 5.896389 4.634514 3.406246 41 H 4.466449 3.729724 4.035386 2.673208 2.145416 42 H 2.752652 4.145293 6.481074 6.199356 7.341291 43 H 3.076891 4.101364 6.080544 6.111893 7.380172 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722482 2.455987 1.438417 2.456758 3.724438 32 H 11.926645 13.249837 13.639907 12.770318 11.392985 33 H 11.046692 12.169646 12.156919 11.016224 9.767027 34 H 6.987761 8.268418 8.716401 7.998874 6.666672 35 H 8.113856 8.972496 8.842452 7.824475 6.827609 36 H 6.255962 7.319324 7.302888 6.216879 4.927159 37 H 2.915008 4.248630 5.283824 5.309249 4.310806 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599485 9.712782 9.737414 8.652876 7.386933 43 H 8.469119 9.681018 9.932964 9.029767 7.719462 31 32 33 34 35 31 C 0.000000 32 H 15.055164 0.000000 33 H 13.448026 4.165316 0.000000 34 H 10.114849 5.563431 6.090520 0.000000 35 H 9.972444 8.010233 6.995552 4.185516 0.000000 36 H 8.621953 6.890952 4.865850 3.979689 5.081201 37 H 6.626595 9.742626 9.760787 4.969238 7.443512 38 H 4.587935 11.772314 11.255393 6.879493 8.490158 39 H 2.672045 14.060922 13.147985 9.054595 9.897528 40 H 2.673183 13.251730 11.202822 8.614132 7.985093 41 H 4.603185 10.767599 8.885541 6.259216 6.130203 42 H 11.044855 5.193441 2.568809 4.792211 6.214300 43 H 11.292369 4.797414 3.536026 4.764027 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605433 2.255844 0.000000 39 H 8.318912 4.703384 2.462613 0.000000 40 H 6.540217 6.331032 4.957273 4.297940 0.000000 41 H 4.123402 4.781249 4.293426 4.957438 2.486198 42 H 2.492685 7.489865 8.827359 10.679823 8.921234 43 H 3.226472 6.963454 8.497845 10.548349 9.471198 41 42 43 41 H 0.000000 42 H 6.571066 0.000000 43 H 7.095862 1.782416 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): 0.3255877 0.0636695 0.0617263 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 2864.6322323810 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1922. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1938 29. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1922. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3117 511. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001663 -0.000000415 -0.000000037 2 9 -0.000000670 -0.000002223 0.000000393 3 9 -0.000001839 0.000001332 -0.000000108 4 8 0.000001141 0.000000754 -0.000000173 5 1 0.000001216 0.000000883 -0.000000226 6 7 -0.000000551 0.000002448 -0.000000372 7 7 0.000000572 0.000001765 -0.000000311 8 7 -0.000000093 0.000002120 -0.000000368 9 7 0.000000212 -0.000000172 -0.000000009 10 7 -0.000000265 -0.000002106 0.000000340 11 6 0.000000276 0.000001979 -0.000000310 12 6 -0.000000755 0.000002557 -0.000000370 13 6 0.000000011 0.000002052 -0.000000324 14 6 0.000000238 0.000001087 -0.000000183 15 6 -0.000000579 0.000000246 -0.000000077 16 6 -0.000000215 -0.000000691 0.000000140 17 6 -0.000000848 -0.000001361 0.000000297 18 6 -0.000001942 -0.000001258 0.000000305 19 6 -0.000002126 -0.000000164 0.000000137 20 6 -0.000001506 0.000000361 0.000000033 21 6 -0.000000087 0.000000623 -0.000000074 22 6 0.000000529 0.000000069 -0.000000038 23 6 0.000001694 -0.000000927 0.000000072 24 6 0.000000847 -0.000000684 0.000000083 25 6 0.000000634 -0.000001003 0.000000136 26 6 0.000001331 -0.000001467 0.000000128 27 6 0.000001062 -0.000001858 0.000000193 28 6 0.000000182 -0.000001599 0.000000189 29 6 -0.000000460 -0.000001056 0.000000136 30 6 -0.000000270 -0.000000865 0.000000127 31 6 -0.000000113 -0.000001794 0.000000503 32 1 0.000000670 0.000001778 -0.000000333 33 1 -0.000001403 0.000002872 -0.000000403 34 1 0.000000527 -0.000000847 0.000000113 35 1 -0.000002313 -0.000001768 0.000000427 36 1 -0.000000601 0.000001071 -0.000000155 37 1 0.000002285 -0.000001372 0.000000103 38 1 0.000002020 -0.000001613 0.000000161 39 1 0.000001592 -0.000002129 0.000000284 40 1 -0.000001217 -0.000000940 0.000000244 41 1 -0.000000796 -0.000000458 0.000000133 42 1 -0.000000654 0.000002291 -0.000000353 43 1 0.000000603 0.000002484 -0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002872 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 0.000000188 RMS 0.000000027 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= 9.09D-12 DEPred=-4.81D-12 R=-1.89D+00 Trust test=-1.89D+00 RLast= 2.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-9.55693456D-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= 2.24700278D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 -0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60287 -0.00000 0.00000 0.00000 0.00000 2.60287 R15 2.18766 -0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 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0.00000 2.58511 R35 2.04093 0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 -0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 -0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 -0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 -0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90259 A18 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 -0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10532 0.00000 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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 0.000014 0.000004 NO Predicted change in Energy=-3.847376D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582908 5.331192 7.264151 2 9 0 -1.125996 7.964955 3.820257 3 9 0 3.877112 9.621361 3.832058 4 8 0 3.100057 5.639926 4.899416 5 1 0 3.275058 5.388971 3.970571 6 7 0 5.296548 7.400558 0.961284 7 7 0 4.415989 5.999751 2.488740 8 7 0 4.967711 7.072047 3.097021 9 7 0 2.037258 7.549110 8.475044 10 7 0 -0.334737 9.377327 15.478898 11 6 0 4.635357 6.244809 1.209145 12 6 0 5.483614 7.895697 2.170851 13 6 0 4.926135 7.189498 4.545741 14 6 0 3.519087 6.945275 5.055736 15 6 0 2.407040 8.020743 4.910703 16 6 0 1.047500 7.532801 4.565288 17 6 0 0.103323 8.392334 4.139286 18 6 0 0.339778 9.824207 4.264429 19 6 0 1.628886 10.191352 4.202008 20 6 0 2.656145 9.361246 4.347058 21 6 0 3.043516 7.598247 6.287089 22 6 0 2.260664 6.935960 7.350813 23 6 0 0.956807 5.544700 8.846196 24 6 0 1.298784 6.773326 9.341067 25 6 0 0.947368 7.316157 10.666787 26 6 0 0.338651 6.517195 11.643174 27 6 0 0.005203 7.042981 12.881094 28 6 0 0.283801 8.385924 13.160675 29 6 0 0.896946 9.192541 12.196431 30 6 0 1.225016 8.656939 10.959969 31 6 0 -0.058831 8.935579 14.445014 32 1 0 4.306239 5.565874 0.436122 33 1 0 5.967402 8.828031 2.423261 34 1 0 0.817137 6.480091 4.671930 35 1 0 -0.478062 10.459492 4.598640 36 1 0 3.666306 8.391675 6.688362 37 1 0 0.375629 4.764106 9.314532 38 1 0 0.129881 5.471852 11.442327 39 1 0 -0.464927 6.421830 13.635090 40 1 0 1.111001 10.231553 12.420697 41 1 0 1.699956 9.271296 10.204344 42 1 0 5.297164 8.175374 4.815665 43 1 0 5.570576 6.422118 4.984034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112267 0.000000 3 F 5.953837 5.270191 0.000000 4 O 2.826487 4.942658 4.194626 0.000000 5 H 3.703293 5.101722 4.277240 0.977936 0.000000 6 N 7.602600 7.052755 3.897193 4.840794 4.145927 7 N 5.592661 6.028977 3.900122 2.769929 1.967383 8 N 5.643796 6.201098 2.868568 2.964410 2.541832 9 N 2.567461 5.643239 5.407088 4.190422 5.146711 10 N 9.355781 11.770505 12.387417 11.734198 12.703511 11 C 6.842165 6.555150 4.342316 4.042416 3.195049 12 C 6.908972 6.812657 2.884159 4.267894 3.794785 13 C 4.692571 6.144587 2.742945 2.420913 2.509736 14 C 3.351290 4.913548 2.964288 1.379840 1.912908 15 C 3.667642 3.697909 2.426223 2.479655 2.926351 16 C 3.523862 2.337929 3.592550 2.812047 3.148287 17 C 4.617850 1.340022 3.980751 4.139319 4.371334 18 C 5.543544 2.408859 3.569429 5.052777 5.326682 19 C 5.744561 3.562577 2.348675 4.833860 5.081960 20 C 5.089459 4.065924 1.350424 3.788189 4.037792 21 C 2.868373 4.858453 3.288624 2.400802 3.209481 22 C 1.744174 4.999313 4.712315 2.897177 3.853338 23 C 1.714776 5.954474 7.091468 4.492178 5.400950 24 C 2.544417 6.146453 6.716268 4.925185 5.887642 25 C 3.990229 7.182948 7.785299 6.380156 7.346530 26 C 4.704320 8.089452 9.119763 7.339839 8.292419 27 C 6.080249 9.177604 10.174712 8.674898 9.634580 28 C 6.766687 9.455588 10.072798 9.149874 10.118664 29 C 6.301424 8.703997 8.889770 8.409590 9.369490 30 C 4.984751 7.548615 7.666213 7.024844 7.983356 31 C 8.200713 10.722239 11.340051 10.581036 11.550204 32 H 7.354834 6.834994 5.306930 4.623998 3.686049 33 H 7.408500 7.280989 2.642611 4.951466 4.633575 34 H 2.937002 2.589582 4.465020 2.443226 2.779177 35 H 6.136123 2.692288 4.500850 6.010127 6.339603 36 H 3.746816 5.601275 3.116896 3.330628 4.068869 37 H 2.446053 6.533557 8.118548 5.261446 6.111879 38 H 4.425859 8.117188 9.443323 7.187480 8.107166 39 H 6.780264 9.957368 11.188821 9.467443 10.414279 40 H 7.129250 9.171107 9.043695 9.033773 9.976893 41 H 4.917607 7.102754 6.743039 6.579467 7.510881 42 H 5.280165 6.503237 2.252755 3.356008 3.545016 43 H 4.721286 6.969849 3.798687 2.592768 2.713652 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191559 6.625308 6.143148 0.000000 10 N 15.696500 14.238034 13.665326 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825893 15.431796 12 C 1.320307 2.198975 1.342515 7.193076 14.599745 13 C 3.609721 2.430432 1.454067 4.890230 12.328718 14 C 4.486780 2.878874 2.439497 3.775195 11.375814 15 C 4.932727 3.739811 3.278185 3.614375 11.002019 16 C 5.573217 4.243702 4.211431 4.033123 11.154360 17 C 6.168704 5.200754 5.147013 4.821818 11.390738 18 C 6.430740 5.864728 5.509536 5.078068 11.243619 19 C 5.634055 5.317213 4.700937 5.040540 11.475482 20 C 4.720117 4.224932 3.485163 4.550508 11.526642 21 C 5.786142 4.343538 3.762438 2.408758 9.953244 22 C 7.089325 5.400155 5.043944 1.299907 8.874803 23 C 9.189636 7.251914 7.174479 2.307117 7.768516 24 C 9.305714 7.567679 7.248335 1.377382 6.864560 25 C 10.635755 8.980240 8.574619 2.458834 5.389678 26 C 11.809482 10.034744 9.735131 3.739942 4.831830 27 C 13.046381 11.337741 10.970661 4.878390 3.509033 28 C 13.225873 11.690123 11.177764 5.072475 2.596079 29 C 12.198207 10.808184 10.191510 4.224914 3.510808 30 C 10.868743 9.434228 8.851304 2.839343 4.834512 31 C 14.589289 13.099449 12.550530 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585206 16.197251 33 H 2.150605 3.226506 2.129979 7.328420 14.507527 34 H 5.889082 4.236600 4.478618 4.134631 11.247726 35 H 7.478875 6.949296 6.586812 5.461104 10.934881 36 H 6.036508 4.890823 4.041386 2.560458 9.708418 37 H 10.047043 8.027625 8.066675 3.349925 7.732130 38 H 11.843421 9.940629 9.778003 4.093636 5.635824 39 H 13.956284 12.175492 11.873804 5.844464 3.485906 40 H 12.524037 11.290477 10.572966 4.860209 3.488904 41 H 10.093033 8.809676 8.125820 2.463773 5.654391 42 H 3.931488 3.305206 2.068721 4.940672 12.118891 43 H 4.149091 2.781718 2.084867 5.093289 12.399522 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539607 0.000000 14 C 4.066076 3.617351 1.516418 0.000000 15 C 4.671281 4.121617 2.677686 1.553806 0.000000 16 C 5.078910 5.054120 3.893848 2.587367 1.485177 17 C 5.808349 5.750558 4.987137 3.821165 2.457697 18 C 6.371722 5.878883 5.296744 4.361470 2.818461 19 C 5.794075 4.924892 4.472263 3.852107 2.412325 20 C 4.845200 3.857239 3.147828 2.661543 1.475363 21 C 5.491016 4.794368 2.596848 1.472674 1.574180 22 C 6.620947 6.175801 3.877815 2.617460 2.674382 23 C 8.505670 8.401155 6.079049 4.784817 4.870531 24 C 8.805691 8.377620 6.027108 4.829428 4.734175 25 C 10.207646 9.648540 7.301632 6.183461 5.979932 26 C 11.287375 10.867190 8.477650 7.327535 7.201740 27 C 12.582121 12.060241 9.680658 8.578645 8.381645 28 C 12.898041 12.167769 9.858995 8.844918 8.526637 29 C 11.974360 11.100972 8.875788 7.931920 7.532286 30 C 10.607891 9.796108 7.549436 6.561441 6.196414 31 C 14.299086 13.507595 11.220262 10.243112 9.890426 32 H 1.080202 3.134259 4.461995 4.884997 5.445660 33 H 3.149835 1.080281 2.876447 4.058194 4.417607 34 H 5.159946 5.480452 4.171696 2.768436 2.226750 35 H 7.443070 6.928838 6.316725 5.341897 3.790606 36 H 5.964051 4.894539 2.761018 2.186141 2.209845 37 H 9.275508 9.323656 7.023603 5.725047 5.841749 38 H 11.207800 10.977146 8.574220 7.378769 7.371867 39 H 13.433105 12.999469 10.595713 9.473736 9.323071 40 H 12.410242 11.385750 9.264140 8.416719 7.935201 41 H 9.934274 8.985842 6.838268 5.935299 5.485116 42 H 4.143918 2.666088 1.087416 2.175393 2.895817 43 H 3.893052 3.176947 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636847 3.726710 4.044286 3.615651 2.649894 22 C 3.096311 4.133891 4.643009 4.572930 3.880845 23 C 4.720905 5.567087 6.299800 6.603904 6.139708 24 C 4.842315 5.577530 5.999985 6.180760 5.786180 25 C 6.106165 6.669245 6.902873 7.108064 6.858664 26 C 7.185430 7.738208 8.085926 8.398517 8.166560 27 C 8.395174 8.845879 9.060577 9.374172 9.232096 28 C 8.671317 9.023196 9.011935 9.237236 9.179276 29 C 7.811002 8.135586 7.976597 8.089756 8.045862 30 C 6.495163 6.917364 6.853934 6.941726 6.802555 31 C 10.039957 10.321309 10.227064 10.456792 10.465227 32 H 5.615887 6.274297 6.965784 6.537979 5.694127 33 H 5.520085 6.125520 6.004367 4.883166 3.866489 34 H 1.082884 2.109482 3.402505 3.827953 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380940 4.358140 3.684003 2.728039 37 H 5.538267 6.326244 7.149087 7.560658 7.142145 38 H 7.237624 7.865388 8.396979 8.771711 8.476569 39 H 9.261911 9.714735 10.001650 10.371903 10.229799 40 H 8.306308 8.542828 8.202770 8.235088 8.266109 41 H 5.936921 6.332989 6.118692 6.072857 5.935502 42 H 4.305256 5.242188 5.253397 4.230485 2.932723 43 H 4.676236 5.872495 6.281185 5.509592 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096935 4.721637 3.025053 2.507420 1.400788 27 C 7.281522 5.973488 4.408038 3.778605 2.421870 28 C 7.448667 6.305939 5.209627 4.268497 2.793600 29 C 6.486129 5.516511 4.953221 3.763931 2.421398 30 C 5.124800 4.130416 3.771737 2.484810 1.400264 31 C 8.829765 7.726979 6.623921 5.706902 4.232016 32 H 6.321299 7.339923 9.052540 9.476327 10.909263 33 H 4.999064 6.449853 8.782961 8.594989 9.769453 34 H 2.969137 3.077012 4.280065 4.703064 6.054277 35 H 4.841394 5.243125 6.652500 6.263834 6.981032 36 H 1.085548 2.129266 4.483625 3.906540 4.937330 37 H 4.931064 3.482312 1.080016 2.211308 2.944222 38 H 6.291844 4.839869 2.725621 2.734129 2.161298 39 H 8.227165 6.869156 5.071901 4.655412 3.406643 40 H 6.949106 6.155191 5.896390 4.634514 3.406246 41 H 4.466446 3.729722 4.035387 2.673208 2.145416 42 H 2.752651 4.145293 6.481074 6.199358 7.341294 43 H 3.076891 4.101365 6.080545 6.111897 7.380179 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926642 13.249833 13.639902 12.770312 11.392979 33 H 11.046700 12.169654 12.156925 11.016226 9.767029 34 H 6.987744 8.268401 8.716389 7.998867 6.666668 35 H 8.113827 8.972465 8.842429 7.824464 6.827604 36 H 6.255967 7.319329 7.302890 6.216878 4.927158 37 H 2.915006 4.248629 5.283825 5.309251 4.310808 38 H 1.084743 2.134020 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599493 9.712790 9.737418 8.652875 7.386931 43 H 8.469133 9.681033 9.932974 9.029769 7.719463 31 32 33 34 35 31 C 0.000000 32 H 15.055158 0.000000 33 H 13.448032 4.165316 0.000000 34 H 10.114836 5.563425 6.090531 0.000000 35 H 9.972418 8.010218 6.995567 4.185516 0.000000 36 H 8.621956 6.890949 4.865854 3.979688 5.081200 37 H 6.626597 9.742622 9.760790 4.969234 7.443510 38 H 4.587935 11.772313 11.255404 6.879472 8.490123 39 H 2.672046 14.060919 13.147994 9.054574 9.897490 40 H 2.673183 13.251723 11.202822 8.614129 7.985090 41 H 4.603185 10.767592 8.885541 6.259217 6.130212 42 H 11.044860 5.193441 2.568808 4.792211 6.214300 43 H 11.292380 4.797417 3.536020 4.764027 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605441 2.255839 0.000000 39 H 8.318918 4.703382 2.462613 0.000000 40 H 6.540214 6.331035 4.957273 4.297940 0.000000 41 H 4.123396 4.781252 4.293426 4.957438 2.486198 42 H 2.492684 7.489864 8.827371 10.679834 8.921230 43 H 3.226473 6.963454 8.497865 10.548368 9.471196 41 42 43 41 H 0.000000 42 H 6.571058 0.000000 43 H 7.095854 1.782416 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): 0.3255883 0.0636695 0.0617263 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 2864.6327028485 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000028 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2622 644. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2236 2145. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001621 -0.000000373 0.000000019 2 9 -0.000000645 -0.000002220 0.000000376 3 9 -0.000001805 0.000001335 -0.000000085 4 8 0.000001105 0.000000783 -0.000000118 5 1 0.000001245 0.000000903 -0.000000270 6 7 -0.000000608 0.000002483 -0.000000335 7 7 0.000000693 0.000001726 -0.000000364 8 7 -0.000000063 0.000002218 -0.000000358 9 7 0.000000270 -0.000000187 -0.000000071 10 7 -0.000000212 -0.000002128 0.000000347 11 6 0.000000303 0.000001890 -0.000000346 12 6 -0.000000812 0.000002551 -0.000000366 13 6 -0.000000037 0.000002044 -0.000000367 14 6 0.000000274 0.000001083 -0.000000159 15 6 -0.000000566 0.000000231 -0.000000081 16 6 -0.000000219 -0.000000698 0.000000145 17 6 -0.000000899 -0.000001300 0.000000284 18 6 -0.000001906 -0.000001322 0.000000300 19 6 -0.000002145 -0.000000134 0.000000128 20 6 -0.000001554 0.000000346 0.000000062 21 6 -0.000000066 0.000000603 -0.000000023 22 6 0.000000513 0.000000115 -0.000000065 23 6 0.000001616 -0.000000957 0.000000021 24 6 0.000000885 -0.000000740 0.000000082 25 6 0.000000625 -0.000001011 0.000000157 26 6 0.000001293 -0.000001477 0.000000263 27 6 0.000001174 -0.000001570 0.000000300 28 6 0.000000174 -0.000001574 0.000000296 29 6 -0.000000637 -0.000001201 0.000000338 30 6 -0.000000318 -0.000000743 0.000000192 31 6 -0.000000063 -0.000001948 0.000000093 32 1 0.000000703 0.000001755 -0.000000352 33 1 -0.000001429 0.000002880 -0.000000407 34 1 0.000000522 -0.000000867 0.000000110 35 1 -0.000002312 -0.000001764 0.000000411 36 1 -0.000000603 0.000001077 -0.000000165 37 1 0.000002272 -0.000001374 0.000000121 38 1 0.000002066 -0.000001656 0.000000158 39 1 0.000001673 -0.000002134 0.000000240 40 1 -0.000001248 -0.000000979 0.000000192 41 1 -0.000000831 -0.000000440 0.000000083 42 1 -0.000000652 0.000002295 -0.000000346 43 1 0.000000602 0.000002478 -0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002880 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 0.000000265 RMS 0.000000064 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= -1.18D-11 DEPred=-3.85D-12 R= 3.07D+00 Trust test= 3.07D+00 RLast= 5.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-9.46901721D-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= 2.24700280D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60287 0.00000 0.00000 -0.00000 -0.00000 2.60287 R15 2.18766 -0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 -0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 -0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 -0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 -0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 -0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 -0.00000 -0.00000 2.09573 A7 2.27677 0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 -0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 -0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10532 -0.00000 0.00000 0.00000 0.00000 2.10532 A26 2.03695 0.00000 0.00000 -0.00000 -0.00000 2.03695 A27 2.14564 -0.00000 0.00000 -0.00000 -0.00000 2.14564 A28 1.94359 0.00000 0.00000 0.00000 0.00000 1.94359 A29 2.07749 0.00000 0.00000 0.00000 0.00000 2.07750 A30 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A31 2.10126 -0.00000 0.00000 -0.00000 -0.00000 2.10126 A32 2.08428 0.00000 0.00000 0.00000 0.00000 2.08428 A33 2.09755 0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11204 0.00000 0.00000 -0.00000 -0.00000 2.11203 A35 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A36 2.07906 0.00000 0.00000 0.00000 0.00000 2.07906 A37 2.00525 0.00000 0.00000 0.00000 0.00000 2.00525 A38 2.06947 0.00000 0.00000 -0.00000 -0.00000 2.06947 A39 2.18534 -0.00000 0.00000 -0.00000 -0.00000 2.18534 A40 2.17335 -0.00000 0.00000 -0.00000 -0.00000 2.17334 A41 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 A42 2.13774 -0.00000 0.00000 -0.00000 -0.00000 2.13774 A43 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 A44 2.18258 0.00000 0.00000 0.00000 0.00000 2.18258 A45 2.03519 -0.00000 0.00000 -0.00000 -0.00000 2.03519 A46 2.13597 0.00000 0.00000 0.00000 0.00000 2.13598 A47 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A48 1.94494 -0.00000 0.00000 -0.00000 -0.00000 1.94494 A49 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A50 2.19265 0.00000 0.00000 0.00000 0.00000 2.19265 A51 2.09703 -0.00000 0.00000 -0.00000 -0.00000 2.09703 A52 1.93297 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A53 2.10199 0.00000 0.00000 0.00000 0.00000 2.10199 A54 2.24822 0.00000 0.00000 -0.00000 -0.00000 2.24822 A55 1.99592 -0.00000 0.00000 0.00000 0.00000 1.99592 A56 2.07780 -0.00000 0.00000 0.00000 0.00000 2.07780 A57 2.20944 0.00000 0.00000 -0.00000 -0.00000 2.20944 A58 2.11776 0.00000 0.00000 -0.00000 -0.00000 2.11776 A59 2.08670 0.00000 0.00000 0.00000 0.00000 2.08670 A60 2.07872 -0.00000 0.00000 0.00000 0.00000 2.07872 A61 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A62 2.09928 0.00000 0.00000 -0.00000 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-2.02546 D59 -0.19238 0.00000 0.00000 -0.00000 -0.00000 -0.19238 D60 -2.54930 0.00000 0.00000 -0.00000 -0.00000 -2.54931 D61 2.32753 0.00000 0.00000 -0.00000 -0.00000 2.32753 D62 -0.02939 0.00000 0.00000 -0.00000 -0.00000 -0.02939 D63 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D64 -0.20508 0.00000 0.00000 -0.00000 -0.00000 -0.20508 D65 -0.01840 -0.00000 0.00000 0.00000 0.00000 -0.01840 D66 2.92186 0.00000 0.00000 0.00000 0.00000 2.92186 D67 -2.82269 0.00000 0.00000 -0.00000 -0.00000 -2.82269 D68 0.53623 0.00000 0.00000 -0.00000 -0.00000 0.53623 D69 0.51590 -0.00000 0.00000 -0.00000 -0.00000 0.51590 D70 -2.40836 -0.00000 0.00000 -0.00000 -0.00000 -2.40836 D71 -0.28212 0.00000 0.00000 0.00000 0.00000 -0.28212 D72 2.62557 0.00000 0.00000 0.00000 0.00000 2.62558 D73 2.72193 0.00000 0.00000 0.00001 0.00001 2.72194 D74 -0.25477 -0.00000 0.00000 0.00000 0.00000 -0.25477 D75 -0.14303 -0.00000 0.00000 -0.00002 -0.00002 -0.14305 D76 2.98586 -0.00000 0.00000 -0.00003 -0.00003 2.98583 D77 1.17347 0.00000 0.00000 -0.00002 -0.00002 1.17345 D78 -1.98082 -0.00000 0.00000 -0.00003 -0.00003 -1.98085 D79 -2.75549 0.00000 0.00000 -0.00002 -0.00002 -2.75551 D80 0.37340 -0.00000 0.00000 -0.00002 -0.00002 0.37337 D81 0.01167 0.00000 0.00000 0.00000 0.00000 0.01168 D82 -3.13821 0.00000 0.00000 0.00000 0.00000 -3.13820 D83 -3.12471 -0.00000 0.00000 0.00001 0.00001 -3.12471 D84 0.00859 0.00000 0.00000 0.00001 0.00001 0.00860 D85 -3.00734 0.00000 0.00000 0.00008 0.00008 -3.00727 D86 0.13495 0.00000 0.00000 0.00007 0.00007 0.13503 D87 0.14289 0.00000 0.00000 0.00008 0.00008 0.14296 D88 -2.99800 0.00000 0.00000 0.00007 0.00007 -2.99793 D89 -3.13341 -0.00000 0.00000 -0.00000 -0.00000 -3.13341 D90 0.01837 -0.00000 0.00000 0.00001 0.00001 0.01837 D91 0.00748 -0.00000 0.00000 0.00000 0.00000 0.00749 D92 -3.12392 0.00000 0.00000 0.00001 0.00001 -3.12391 D93 3.13491 0.00000 0.00000 0.00000 0.00000 3.13491 D94 -0.00544 0.00000 0.00000 -0.00000 -0.00000 -0.00544 D95 -0.00599 0.00000 0.00000 -0.00000 -0.00000 -0.00599 D96 3.13684 0.00000 0.00000 -0.00000 -0.00000 3.13683 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14050 D99 3.12769 -0.00000 0.00000 -0.00001 -0.00001 3.12769 D100 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00898 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14006 D103 3.13534 -0.00000 0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 0.00000 0.00000 -0.00000 -0.00000 -0.00337 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-4.821057D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582836 5.331222 7.264128 2 9 0 -1.125988 7.964987 3.820183 3 9 0 3.877131 9.621366 3.832077 4 8 0 3.100030 5.639936 4.899415 5 1 0 3.275056 5.388970 3.970577 6 7 0 5.296565 7.400533 0.961304 7 7 0 4.416034 5.999714 2.488765 8 7 0 4.967720 7.072032 3.097042 9 7 0 2.037235 7.549119 8.475041 10 7 0 -0.334663 9.377286 15.478941 11 6 0 4.635405 6.244767 1.209170 12 6 0 5.483608 7.895689 2.170869 13 6 0 4.926125 7.189492 4.545760 14 6 0 3.519068 6.945281 5.055738 15 6 0 2.407030 8.020757 4.910689 16 6 0 1.047492 7.532822 4.565254 17 6 0 0.103328 8.392360 4.139233 18 6 0 0.339789 9.824231 4.264377 19 6 0 1.628900 10.191371 4.201979 20 6 0 2.656150 9.361258 4.347050 21 6 0 3.043487 7.598257 6.287084 22 6 0 2.260623 6.935976 7.350803 23 6 0 0.956746 5.544726 8.846178 24 6 0 1.298753 6.773338 9.341061 25 6 0 0.947358 7.316159 10.666791 26 6 0 0.338717 6.517171 11.643204 27 6 0 0.005289 7.042947 12.881133 28 6 0 0.283832 8.385904 13.160698 29 6 0 0.896903 9.192546 12.196429 30 6 0 1.224954 8.656955 10.959957 31 6 0 -0.058777 8.935548 14.445047 32 1 0 4.306315 5.565815 0.436149 33 1 0 5.967367 8.828038 2.423275 34 1 0 0.817121 6.480114 4.671894 35 1 0 -0.478054 10.459522 4.598570 36 1 0 3.666277 8.391682 6.688362 37 1 0 0.375552 4.764140 9.314508 38 1 0 0.129997 5.471815 11.442370 39 1 0 -0.464781 6.421775 13.635150 40 1 0 1.110917 10.231569 12.420683 41 1 0 1.699839 9.271331 10.204313 42 1 0 5.297157 8.175367 4.815684 43 1 0 5.570555 6.422111 4.984065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112260 0.000000 3 F 5.953830 5.270193 0.000000 4 O 2.826490 4.942655 4.194626 0.000000 5 H 3.703299 5.101732 4.277249 0.977936 0.000000 6 N 7.602593 7.052730 3.897208 4.840784 4.145915 7 N 5.592672 6.029012 3.900163 2.769935 1.967385 8 N 5.643798 6.201095 2.868583 2.964408 2.541825 9 N 2.567461 5.643281 5.407083 4.190420 5.146712 10 N 9.355778 11.770616 12.387422 11.734192 12.703511 11 C 6.842167 6.555166 4.342355 4.042413 3.195044 12 C 6.908965 6.812621 2.884154 4.267883 3.794772 13 C 4.692576 6.144585 2.742944 2.420913 2.509731 14 C 3.351293 4.913547 2.964285 1.379839 1.912909 15 C 3.667637 3.697909 2.426222 2.479654 2.926360 16 C 3.523855 2.337929 3.592551 2.812044 3.148298 17 C 4.617843 1.340022 3.980752 4.139316 4.371345 18 C 5.543536 2.408858 3.569429 5.052774 5.326692 19 C 5.744556 3.562578 2.348675 4.833860 5.081972 20 C 5.089453 4.065923 1.350425 3.788189 4.037802 21 C 2.868373 4.858458 3.288616 2.400801 3.209483 22 C 1.744174 4.999327 4.712309 2.897176 3.853341 23 C 1.714776 5.954500 7.091464 4.492179 5.400954 24 C 2.544416 6.146502 6.716264 4.925182 5.887644 25 C 3.990228 7.183020 7.785298 6.380152 7.346531 26 C 4.704319 8.089572 9.119765 7.339828 8.292414 27 C 6.080248 9.177732 10.174715 8.674889 9.634575 28 C 6.766685 9.455684 10.072802 9.149869 10.118664 29 C 6.301422 8.704050 8.889771 8.409591 9.369496 30 C 4.984750 7.548649 7.666212 7.024847 7.983362 31 C 8.200711 10.722344 11.340056 10.581031 11.550203 32 H 7.354839 6.835029 5.306978 4.623998 3.686047 33 H 7.408487 7.280927 2.642571 4.951453 4.633559 34 H 2.936996 2.589582 4.465022 2.443223 2.779188 35 H 6.136116 2.692287 4.500850 6.010125 6.339614 36 H 3.746818 5.601279 3.116881 3.330627 4.068869 37 H 2.446054 6.533579 8.118544 5.261449 6.111885 38 H 4.425858 8.117335 9.443323 7.187463 8.107154 39 H 6.780263 9.957523 11.188826 9.467429 10.414271 40 H 7.129248 9.171136 9.043697 9.033778 9.976902 41 H 4.917605 7.102742 6.743035 6.579477 7.510893 42 H 5.280172 6.503235 2.252747 3.356008 3.545012 43 H 4.721295 6.969848 3.798684 2.592770 2.713643 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350639 0.000000 9 N 8.191554 6.625318 6.143145 0.000000 10 N 15.696498 14.238040 13.665317 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825900 15.431805 12 C 1.320307 2.198976 1.342515 7.193065 14.599732 13 C 3.609721 2.430431 1.454067 4.890222 12.328697 14 C 4.486774 2.878888 2.439498 3.775193 11.375810 15 C 4.932721 3.739843 3.278190 3.614387 11.002045 16 C 5.573202 4.243737 4.211432 4.033149 11.154415 17 C 6.168684 5.200792 5.147013 4.821854 11.390824 18 C 6.430726 5.864768 5.509539 5.078105 11.243713 19 C 5.634050 5.317256 4.700945 5.040565 11.475547 20 C 4.720117 4.224972 3.485173 4.550518 11.526674 21 C 5.786138 4.343553 3.762440 2.408758 9.953244 22 C 7.089320 5.400166 5.043944 1.299907 8.874803 23 C 9.189629 7.251923 7.174479 2.307117 7.768513 24 C 9.305708 7.567688 7.248332 1.377382 6.864558 25 C 10.635751 8.980247 8.574614 2.458835 5.389676 26 C 11.809469 10.034741 9.735113 3.739937 4.831830 27 C 13.046371 11.337739 10.970643 4.878387 3.509033 28 C 13.225871 11.690130 11.177756 5.072475 2.596079 29 C 12.198212 10.808201 10.191515 4.224918 3.510807 30 C 10.868747 9.434246 8.851311 2.839349 4.834511 31 C 14.589287 13.099456 12.550521 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585220 16.197270 33 H 2.150605 3.226506 2.129980 7.328400 14.507504 34 H 5.889064 4.236627 4.478616 4.134656 11.247776 35 H 7.478860 6.949336 6.586815 5.461149 10.935002 36 H 6.036507 4.890835 4.041388 2.560452 9.708409 37 H 10.047038 8.027634 8.066676 3.349926 7.732124 38 H 11.843400 9.940615 9.777973 4.093627 5.635824 39 H 13.956269 12.175483 11.873779 5.844460 3.485906 40 H 12.524048 11.290500 10.572979 4.860215 3.488902 41 H 10.093044 8.809704 8.125840 2.463784 5.654390 42 H 3.931490 3.305208 2.068721 4.940665 12.118872 43 H 4.149095 2.781701 2.084865 5.093271 12.399479 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539608 0.000000 14 C 4.066081 3.617342 1.516419 0.000000 15 C 4.671300 4.121600 2.677688 1.553807 0.000000 16 C 5.078928 5.054095 3.893848 2.587367 1.485176 17 C 5.808369 5.750526 4.987136 3.821165 2.457697 18 C 6.371748 5.878854 5.296744 4.361470 2.818461 19 C 5.794106 4.924869 4.472265 3.852109 2.412327 20 C 4.845230 3.857223 3.147830 2.661542 1.475362 21 C 5.491025 4.794359 2.596849 1.472674 1.574181 22 C 6.620953 6.175791 3.877814 2.617460 2.674386 23 C 8.505674 8.401146 6.079048 4.784818 4.870536 24 C 8.805696 8.377609 6.027099 4.829426 4.734187 25 C 10.207652 9.648529 7.301620 6.183458 5.979950 26 C 11.287373 10.867168 8.477620 7.327525 7.201766 27 C 12.582122 12.060220 9.680628 8.578636 8.381673 28 C 12.898049 12.167757 9.858977 8.844915 8.526661 29 C 11.974375 11.100971 8.875787 7.931924 7.532302 30 C 10.607906 9.796107 7.549439 6.561447 6.196425 31 C 14.299094 13.507583 11.220243 10.243108 9.890451 32 H 1.080202 3.134259 4.461994 4.885006 5.445689 33 H 3.149835 1.080281 2.876449 4.058177 4.417571 34 H 5.159956 5.480427 4.171696 2.768436 2.226750 35 H 7.443095 6.928809 6.316727 5.341899 3.790607 36 H 5.964059 4.894532 2.761018 2.186140 2.209844 37 H 9.275512 9.323648 7.023604 5.725050 5.841753 38 H 11.207789 10.977114 8.574176 7.378751 7.371895 39 H 13.433102 12.999442 10.595672 9.473723 9.323103 40 H 12.410263 11.385757 9.264149 8.416727 7.935213 41 H 9.934296 8.985851 6.838289 5.935312 5.485117 42 H 4.143920 2.666089 1.087416 2.175393 2.895818 43 H 3.893044 3.176959 1.093744 2.118358 3.545271 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456650 0.000000 19 C 2.745522 2.359608 1.341825 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636850 3.726714 4.044290 3.615654 2.649893 22 C 3.096320 4.133903 4.643021 4.572938 3.880846 23 C 4.720919 5.567106 6.299817 6.603915 6.139710 24 C 4.842343 5.577570 6.000023 6.180786 5.786191 25 C 6.106204 6.669303 6.902931 7.108104 6.858682 26 C 7.185491 7.738302 8.086020 8.398580 8.166590 27 C 8.395238 8.845979 9.060680 9.374242 9.232129 28 C 8.671366 9.023272 9.012016 9.237292 9.179303 29 C 7.811031 8.135629 7.976644 8.089790 8.045879 30 C 6.495182 6.917393 6.853965 6.941748 6.802566 31 C 10.040010 10.321392 10.227153 10.456854 10.465257 32 H 5.615919 6.274335 6.965827 6.538026 5.694169 33 H 5.520039 6.125462 6.004306 4.883110 3.866444 34 H 1.082884 2.109482 3.402504 3.827955 3.433445 35 H 3.300602 2.195940 1.088186 2.160659 3.330569 36 H 3.478975 4.380943 4.358144 3.684004 2.728035 37 H 5.538278 6.326259 7.149099 7.560666 7.142147 38 H 7.237698 7.865500 8.397090 8.771783 8.476602 39 H 9.261988 9.714854 10.001771 10.371985 10.229838 40 H 8.306325 8.542853 8.202798 8.235109 8.266120 41 H 5.936915 6.332979 6.118682 6.072851 5.935499 42 H 4.305256 5.242187 5.253397 4.230486 2.932723 43 H 4.676236 5.872494 6.281185 5.509594 4.187855 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540215 1.475023 0.000000 26 C 6.096929 4.721634 3.025056 2.507419 1.400788 27 C 7.281518 5.973485 4.408038 3.778604 2.421870 28 C 7.448667 6.305939 5.209624 4.268496 2.793599 29 C 6.486134 5.516514 4.953217 3.763931 2.421398 30 C 5.124806 4.130420 3.771732 2.484810 1.400264 31 C 8.829765 7.726979 6.623918 5.706900 4.232015 32 H 6.321312 7.339934 9.052549 9.476339 10.909277 33 H 4.999046 6.449836 8.782946 8.594970 9.769433 34 H 2.969140 3.077022 4.280081 4.703092 6.054314 35 H 4.841401 5.243140 6.652522 6.263882 6.981105 36 H 1.085548 2.129265 4.483625 3.906536 4.937324 37 H 4.931065 3.482313 1.080016 2.211308 2.944220 38 H 6.291832 4.839861 2.725627 2.734127 2.161297 39 H 8.227158 6.869152 5.071904 4.655411 3.406643 40 H 6.949115 6.155196 5.896385 4.634514 3.406246 41 H 4.466458 3.729729 4.035382 2.673209 2.145417 42 H 2.752653 4.145293 6.481074 6.199351 7.341283 43 H 3.076890 4.101360 6.080539 6.111879 7.380152 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722482 2.455986 1.438417 2.456757 3.724438 32 H 11.926650 13.249844 13.639919 12.770334 11.393000 33 H 11.046669 12.169623 12.156904 11.016216 9.767020 34 H 6.987804 8.268462 8.716434 7.998893 6.666686 35 H 8.113945 8.972595 8.842533 7.824525 6.827644 36 H 6.255949 7.319312 7.302883 6.216881 4.927164 37 H 2.915012 4.248631 5.283820 5.309242 4.310799 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083500 42 H 8.599463 9.712760 9.737402 8.652877 7.386938 43 H 8.469078 9.680977 9.932937 9.029758 7.719459 31 32 33 34 35 31 C 0.000000 32 H 15.055177 0.000000 33 H 13.448010 4.165316 0.000000 34 H 10.114884 5.563447 6.090491 0.000000 35 H 9.972533 8.010262 6.995506 4.185516 0.000000 36 H 8.621947 6.890961 4.865839 3.979690 5.081208 37 H 6.626591 9.742630 9.760777 4.969247 7.443527 38 H 4.587935 11.772313 11.255363 6.879546 8.490262 39 H 2.672045 14.060926 13.147957 9.054647 9.897644 40 H 2.673183 13.251750 11.202820 8.614144 7.985127 41 H 4.603184 10.767617 8.885542 6.259213 6.130201 42 H 11.044842 5.193443 2.568810 4.792211 6.214303 43 H 11.292339 4.797404 3.536042 4.764027 7.282511 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605414 2.255858 0.000000 39 H 8.318897 4.703388 2.462614 0.000000 40 H 6.540226 6.331024 4.957273 4.297940 0.000000 41 H 4.123417 4.781241 4.293426 4.957438 2.486198 42 H 2.492686 7.489866 8.827327 10.679794 8.921243 43 H 3.226471 6.963452 8.497790 10.548296 9.471200 41 42 43 41 H 0.000000 42 H 6.571085 0.000000 43 H 7.095878 1.782416 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): 0.3255862 0.0636694 0.0617262 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 2864.6310345808 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000102 0.000069 -0.000046 Rot= 1.000000 -0.000001 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2349 1498. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1103. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3330 3251. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001602 -0.000000508 -0.000000137 2 9 -0.000000647 -0.000002232 0.000000412 3 9 -0.000001882 0.000001344 -0.000000129 4 8 0.000001251 0.000000630 -0.000000417 5 1 0.000001173 0.000000890 -0.000000024 6 7 -0.000000369 0.000002396 -0.000000482 7 7 0.000000516 0.000001779 -0.000000198 8 7 -0.000000189 0.000001980 -0.000000384 9 7 0.000000151 -0.000000099 0.000000163 10 7 -0.000000338 -0.000002076 0.000000424 11 6 0.000000265 0.000002150 -0.000000283 12 6 -0.000000837 0.000002567 -0.000000400 13 6 0.000000123 0.000002036 -0.000000250 14 6 0.000000140 0.000001051 -0.000000246 15 6 -0.000000522 0.000000291 0.000000037 16 6 -0.000000234 -0.000000678 0.000000145 17 6 -0.000000829 -0.000001461 0.000000266 18 6 -0.000001925 -0.000001006 0.000000283 19 6 -0.000002125 -0.000000462 0.000000202 20 6 -0.000001500 0.000000559 -0.000000080 21 6 -0.000000169 0.000000748 -0.000000202 22 6 0.000000612 -0.000000085 0.000000065 23 6 0.000001843 -0.000000890 0.000000137 24 6 0.000000807 -0.000000648 0.000000055 25 6 0.000000656 -0.000000968 0.000000070 26 6 0.000001394 -0.000001512 0.000000040 27 6 0.000001010 -0.000001948 0.000000211 28 6 0.000000137 -0.000001589 0.000000233 29 6 -0.000000407 -0.000000980 0.000000106 30 6 -0.000000271 -0.000000946 0.000000065 31 6 -0.000000021 -0.000001775 0.000000499 32 1 0.000000647 0.000001786 -0.000000293 33 1 -0.000001421 0.000002874 -0.000000394 34 1 0.000000523 -0.000000874 0.000000125 35 1 -0.000002301 -0.000001797 0.000000436 36 1 -0.000000603 0.000001066 -0.000000121 37 1 0.000002287 -0.000001338 0.000000051 38 1 0.000002003 -0.000001566 0.000000154 39 1 0.000001587 -0.000002119 0.000000289 40 1 -0.000001236 -0.000000937 0.000000244 41 1 -0.000000814 -0.000000470 0.000000144 42 1 -0.000000677 0.000002309 -0.000000349 43 1 0.000000593 0.000002511 -0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002874 RMS 0.000001103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000061 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= 1.27D-11 DEPred=-4.82D-11 R=-2.64D-01 Trust test=-2.64D-01 RLast= 1.92D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-4.82573378D-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= 2.24700264D-03 Quartic linear search produced a step of -0.66354. Iteration 1 RMS(Cart)= 0.00003333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 -0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 0.00000 -0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 -0.00000 -0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 0.00000 -0.00000 0.00000 0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 0.00000 2.49502 R9 2.55234 -0.00000 -0.00000 0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 -0.00000 0.00000 2.49668 R11 2.53699 0.00000 -0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 0.00000 -0.00000 0.00000 2.74779 R13 2.45647 0.00000 -0.00000 -0.00000 -0.00000 2.45647 R14 2.60287 -0.00000 0.00000 0.00000 0.00000 2.60287 R15 2.18766 0.00000 0.00000 -0.00000 0.00000 2.18766 R16 2.04129 -0.00000 -0.00000 0.00000 -0.00000 2.04129 R17 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 -0.00000 -0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 -0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 -0.00000 0.00000 0.00000 2.06688 R21 2.93627 0.00000 -0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 -0.00000 0.00000 -0.00000 0.00000 2.78295 R23 2.80658 -0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 -0.00000 0.00000 2.78803 R25 2.97477 -0.00000 -0.00000 0.00000 -0.00000 2.97477 R26 2.54359 -0.00000 -0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 -0.00000 -0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 -0.00000 0.00000 -0.00000 2.05637 R31 2.51083 -0.00000 -0.00000 0.00000 -0.00000 2.51083 R32 2.79206 -0.00000 0.00000 -0.00000 0.00000 2.79206 R33 2.05139 -0.00000 -0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 -0.00000 -0.00000 0.00000 -0.00000 2.58511 R35 2.04093 -0.00000 -0.00000 0.00000 -0.00000 2.04093 R36 2.78739 -0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 -0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 -0.00000 -0.00000 0.00000 -0.00000 2.64612 R39 2.61854 0.00000 -0.00000 0.00000 -0.00000 2.61854 R40 2.04987 -0.00000 -0.00000 0.00000 -0.00000 2.04987 R41 2.64513 0.00000 0.00000 -0.00000 0.00000 2.64513 R42 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 -0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 -0.00000 0.00000 2.71821 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 0.00000 0.00000 -0.00000 0.00000 2.04899 R47 2.04752 -0.00000 -0.00000 0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 -0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 0.00000 -0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 -0.00000 -0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 -0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 -0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 -0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 -0.00000 0.00000 -0.00000 0.00000 2.15810 A11 2.12460 -0.00000 -0.00000 0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 -0.00000 0.00000 0.00000 2.21575 A14 2.14170 -0.00000 -0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 -0.00000 -0.00000 0.00000 -0.00000 1.92687 A16 1.88682 0.00000 -0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 -0.00000 0.00000 1.90258 A18 1.95965 0.00000 -0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 -0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 -0.00000 0.00000 -0.00000 1.97799 A22 2.01182 0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 -0.00000 -0.00000 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0.00000 -0.04509 D40 -2.56303 0.00000 0.00000 -0.00000 0.00000 -2.56303 D41 2.45539 0.00000 0.00000 0.00000 0.00000 2.45540 D42 -0.06254 0.00000 0.00000 0.00000 0.00000 -0.06254 D43 0.07343 -0.00000 -0.00000 0.00000 -0.00000 0.07343 D44 2.66170 -0.00000 -0.00000 -0.00000 -0.00000 2.66170 D45 -2.38732 0.00000 -0.00000 0.00000 -0.00000 -2.38733 D46 0.20094 0.00000 -0.00000 -0.00000 -0.00000 0.20094 D47 -2.88943 -0.00000 -0.00000 -0.00000 -0.00000 -2.88943 D48 0.26671 -0.00000 -0.00000 -0.00000 -0.00000 0.26671 D49 -0.30207 -0.00000 -0.00000 -0.00000 -0.00000 -0.30208 D50 2.85406 -0.00000 -0.00000 -0.00000 -0.00000 2.85406 D51 2.27139 0.00000 -0.00000 -0.00000 -0.00000 2.27139 D52 -0.85566 0.00000 -0.00000 -0.00000 -0.00000 -0.85566 D53 0.10087 -0.00000 0.00001 0.00000 0.00001 0.10088 D54 3.08462 -0.00000 0.00000 0.00000 0.00000 3.08463 D55 -2.44612 0.00000 0.00000 0.00000 0.00001 -2.44612 D56 0.53763 0.00000 0.00000 0.00000 0.00000 0.53763 D57 1.27398 0.00000 0.00001 0.00000 0.00001 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2.98583 0.00000 0.00002 0.00000 0.00002 2.98585 D77 1.17345 -0.00000 0.00001 0.00000 0.00002 1.17347 D78 -1.98085 0.00000 0.00002 0.00000 0.00002 -1.98083 D79 -2.75551 -0.00000 0.00001 0.00000 0.00002 -2.75550 D80 0.37337 0.00000 0.00002 0.00000 0.00002 0.37339 D81 0.01168 -0.00000 -0.00000 -0.00000 -0.00000 0.01167 D82 -3.13820 -0.00000 -0.00000 0.00000 -0.00000 -3.13820 D83 -3.12471 0.00000 -0.00000 -0.00000 -0.00001 -3.12471 D84 0.00860 -0.00000 -0.00000 0.00000 -0.00000 0.00860 D85 -3.00727 -0.00000 -0.00005 -0.00000 -0.00005 -3.00732 D86 0.13503 -0.00000 -0.00005 -0.00000 -0.00005 0.13497 D87 0.14296 -0.00000 -0.00005 -0.00000 -0.00006 0.14291 D88 -2.99793 -0.00000 -0.00005 -0.00001 -0.00005 -2.99798 D89 -3.13341 0.00000 0.00000 -0.00000 -0.00000 -3.13341 D90 0.01837 -0.00000 -0.00000 -0.00000 -0.00001 0.01837 D91 0.00749 0.00000 -0.00000 -0.00000 -0.00000 0.00748 D92 -3.12391 -0.00000 -0.00001 -0.00000 -0.00001 -3.12392 D93 3.13491 -0.00000 -0.00000 0.00000 0.00000 3.13492 D94 -0.00544 -0.00000 0.00000 0.00000 0.00000 -0.00544 D95 -0.00599 0.00000 0.00000 0.00000 0.00000 -0.00599 D96 3.13683 0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14050 -0.00000 -0.00000 0.00000 -0.00000 -3.14051 D99 3.12769 0.00000 0.00001 0.00000 0.00001 3.12769 D100 -0.00898 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14006 -0.00000 -0.00000 0.00000 -0.00000 -3.14006 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.14002 -0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 D108 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 -0.00000 0.00000 -0.00000 3.14124 D111 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.283010D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582885 5.331201 7.264144 2 9 0 -1.125995 7.964968 3.820228 3 9 0 3.877117 9.621362 3.832062 4 8 0 3.100046 5.639930 4.899416 5 1 0 3.275054 5.388971 3.970572 6 7 0 5.296562 7.400546 0.961293 7 7 0 4.416004 5.999738 2.488750 8 7 0 4.967714 7.072042 3.097030 9 7 0 2.037243 7.549116 8.475040 10 7 0 -0.334702 9.377310 15.478917 11 6 0 4.635378 6.244793 1.209156 12 6 0 5.483617 7.895692 2.170860 13 6 0 4.926130 7.189497 4.545749 14 6 0 3.519078 6.945278 5.055736 15 6 0 2.407034 8.020749 4.910696 16 6 0 1.047495 7.532809 4.565273 17 6 0 0.103323 8.392344 4.139265 18 6 0 0.339781 9.824216 4.264408 19 6 0 1.628890 10.191360 4.201996 20 6 0 2.656145 9.361250 4.347053 21 6 0 3.043502 7.598252 6.287086 22 6 0 2.260646 6.935967 7.350809 23 6 0 0.956788 5.544708 8.846191 24 6 0 1.298770 6.773331 9.341064 25 6 0 0.947362 7.316158 10.666788 26 6 0 0.338673 6.517187 11.643184 27 6 0 0.005234 7.042969 12.881108 28 6 0 0.283814 8.385916 13.160684 29 6 0 0.896932 9.192542 12.196431 30 6 0 1.224993 8.656944 10.959964 31 6 0 -0.058806 8.935566 14.445028 32 1 0 4.306271 5.565851 0.436133 33 1 0 5.967396 8.828030 2.423269 34 1 0 0.817129 6.480100 4.671915 35 1 0 -0.478061 10.459504 4.598613 36 1 0 3.666292 8.391679 6.688361 37 1 0 0.375609 4.764114 9.314527 38 1 0 0.129919 5.471840 11.442341 39 1 0 -0.464874 6.421810 13.635112 40 1 0 1.110974 10.231558 12.420693 41 1 0 1.699913 9.271309 10.204333 42 1 0 5.297158 8.175374 4.815673 43 1 0 5.570567 6.422118 4.984048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112271 0.000000 3 F 5.953836 5.270191 0.000000 4 O 2.826487 4.942659 4.194626 0.000000 5 H 3.703294 5.101725 4.277242 0.977936 0.000000 6 N 7.602599 7.052753 3.897200 4.840792 4.145924 7 N 5.592664 6.028990 3.900134 2.769931 1.967384 8 N 5.643796 6.201099 2.868573 2.964410 2.541830 9 N 2.567461 5.643252 5.407087 4.190421 5.146711 10 N 9.355780 11.770551 12.387421 11.734195 12.703510 11 C 6.842167 6.555160 4.342329 4.042416 3.195048 12 C 6.908970 6.812650 2.884159 4.267891 3.794782 13 C 4.692571 6.144587 2.742945 2.420913 2.509735 14 C 3.351291 4.913548 2.964287 1.379840 1.912909 15 C 3.667643 3.697909 2.426223 2.479655 2.926353 16 C 3.523865 2.337929 3.592550 2.812047 3.148290 17 C 4.617853 1.340022 3.980751 4.139319 4.371337 18 C 5.543546 2.408859 3.569429 5.052776 5.326685 19 C 5.744563 3.562578 2.348675 4.833860 5.081963 20 C 5.089460 4.065924 1.350424 3.788189 4.037795 21 C 2.868373 4.858454 3.288622 2.400802 3.209482 22 C 1.744174 4.999318 4.712314 2.897176 3.853338 23 C 1.714776 5.954490 7.091468 4.492177 5.400951 24 C 2.544417 6.146472 6.716268 4.925183 5.887642 25 C 3.990229 7.182976 7.785301 6.380154 7.346530 26 C 4.704319 8.089497 9.119765 7.339835 8.292417 27 C 6.080248 9.177653 10.174715 8.674894 9.634577 28 C 6.766687 9.455627 10.072802 9.149872 10.118663 29 C 6.301424 8.704019 8.889773 8.409590 9.369491 30 C 4.984751 7.548630 7.666215 7.024845 7.983357 31 C 8.200713 10.722282 11.340055 10.581034 11.550202 32 H 7.354837 6.835011 5.306946 4.623998 3.686049 33 H 7.408497 7.280974 2.642602 4.951463 4.633571 34 H 2.937006 2.589582 4.465021 2.443226 2.779180 35 H 6.136126 2.692288 4.500850 6.010127 6.339606 36 H 3.746816 5.601276 3.116892 3.330628 4.068869 37 H 2.446053 6.533575 8.118549 5.261446 6.111880 38 H 4.425858 8.117242 9.443325 7.187474 8.107162 39 H 6.780264 9.957428 11.188825 9.467438 10.414276 40 H 7.129249 9.171121 9.043698 9.033774 9.976895 41 H 4.917606 7.102751 6.743040 6.579470 7.510884 42 H 5.280165 6.503236 2.252752 3.356008 3.545016 43 H 4.721286 6.969850 3.798685 2.592770 2.713651 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191559 6.625311 6.143147 0.000000 10 N 15.696501 14.238035 13.665321 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431800 12 C 1.320307 2.198975 1.342515 7.193074 14.599740 13 C 3.609721 2.430432 1.454067 4.890227 12.328708 14 C 4.486779 2.878879 2.439497 3.775195 11.375811 15 C 4.932728 3.739821 3.278187 3.614379 11.002030 16 C 5.573217 4.243714 4.211433 4.033131 11.154383 17 C 6.168704 5.200767 5.147014 4.821828 11.390774 18 C 6.430742 5.864741 5.509538 5.078079 11.243658 19 C 5.634059 5.317227 4.700940 5.040547 11.475510 20 C 4.720121 4.224945 3.485166 4.550511 11.526657 21 C 5.786142 4.343543 3.762439 2.408758 9.953244 22 C 7.089325 5.400158 5.043944 1.299907 8.874803 23 C 9.189635 7.251916 7.174478 2.307117 7.768515 24 C 9.305714 7.567681 7.248334 1.377382 6.864559 25 C 10.635755 8.980242 8.574617 2.458834 5.389677 26 C 11.809479 10.034742 9.735124 3.739940 4.831830 27 C 13.046379 11.337739 10.970654 4.878389 3.509033 28 C 13.225874 11.690125 11.177760 5.072475 2.596079 29 C 12.198210 10.808189 10.191511 4.224915 3.510808 30 C 10.868746 9.434234 8.851306 2.839345 4.834512 31 C 14.589289 13.099450 12.550525 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585212 16.197259 33 H 2.150605 3.226506 2.129979 7.328415 14.507519 34 H 5.889080 4.236610 4.478618 4.134639 11.247747 35 H 7.478877 6.949310 6.586814 5.461117 10.934930 36 H 6.036509 4.890827 4.041386 2.560456 9.708413 37 H 10.047043 8.027627 8.066674 3.349926 7.732129 38 H 11.843415 9.940624 9.777992 4.093634 5.635824 39 H 13.956280 12.175488 11.873794 5.844463 3.485906 40 H 12.524043 11.290484 10.572970 4.860211 3.488903 41 H 10.093039 8.809685 8.125826 2.463776 5.654390 42 H 3.931489 3.305207 2.068721 4.940669 12.118881 43 H 4.149091 2.781714 2.084866 5.093283 12.399501 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617349 1.516418 0.000000 15 C 4.671288 4.121614 2.677687 1.553806 0.000000 16 C 5.078919 5.054116 3.893848 2.587367 1.485177 17 C 5.808360 5.750552 4.987137 3.821165 2.457697 18 C 6.371735 5.878878 5.296744 4.361469 2.818461 19 C 5.794088 4.924889 4.472263 3.852107 2.412326 20 C 4.845211 3.857237 3.147828 2.661542 1.475362 21 C 5.491020 4.794367 2.596848 1.472674 1.574181 22 C 6.620950 6.175799 3.877814 2.617459 2.674384 23 C 8.505672 8.401153 6.079047 4.784817 4.870536 24 C 8.805694 8.377617 6.027104 4.829427 4.734180 25 C 10.207649 9.648537 7.301627 6.183459 5.979940 26 C 11.287375 10.867183 8.477638 7.327531 7.201751 27 C 12.582122 12.060234 9.680646 8.578641 8.381657 28 C 12.898044 12.167765 9.858987 8.844916 8.526647 29 C 11.974366 11.100972 8.875785 7.931921 7.532294 30 C 10.607897 9.796109 7.549435 6.561443 6.196420 31 C 14.299089 13.507591 11.220252 10.243110 9.890437 32 H 1.080202 3.134259 4.461995 4.885000 5.445671 33 H 3.149835 1.080281 2.876447 4.058190 4.417598 34 H 5.159952 5.480447 4.171697 2.768436 2.226750 35 H 7.443082 6.928833 6.316725 5.341897 3.790607 36 H 5.964055 4.894538 2.761018 2.186141 2.209845 37 H 9.275510 9.323654 7.023601 5.725048 5.841754 38 H 11.207797 10.977136 8.574204 7.378763 7.371878 39 H 13.433105 12.999460 10.595696 9.473731 9.323084 40 H 12.410250 11.385753 9.264140 8.416721 7.935207 41 H 9.934283 8.985846 6.838274 5.935303 5.485118 42 H 4.143919 2.666088 1.087416 2.175393 2.895816 43 H 3.893049 3.176949 1.093744 2.118359 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745521 2.359607 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636848 3.726711 4.044286 3.615652 2.649894 22 C 3.096314 4.133895 4.643013 4.572933 3.880846 23 C 4.720914 5.567099 6.299811 6.603912 6.139711 24 C 4.842326 5.577545 6.000000 6.180771 5.786185 25 C 6.106180 6.669267 6.902896 7.108080 6.858672 26 C 7.185453 7.738243 8.085962 8.398541 8.166572 27 C 8.395199 8.845918 9.060617 9.374200 9.232110 28 C 8.671337 9.023227 9.011968 9.237259 9.179288 29 C 7.811015 8.135605 7.976617 8.089771 8.045871 30 C 6.495172 6.917376 6.853947 6.941736 6.802561 31 C 10.039979 10.321343 10.227101 10.456818 10.465241 32 H 5.615901 6.274314 6.965803 6.537998 5.694143 33 H 5.520074 6.125506 6.004352 4.883152 3.866478 34 H 1.082884 2.109482 3.402504 3.827954 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380940 4.358140 3.684002 2.728038 37 H 5.538277 6.326257 7.149099 7.560667 7.142150 38 H 7.237652 7.865429 8.397020 8.771738 8.476582 39 H 9.261941 9.714781 10.001696 10.371935 10.229815 40 H 8.306317 8.542840 8.202783 8.235099 8.266115 41 H 5.936920 6.332987 6.118690 6.072857 5.935503 42 H 4.305256 5.242187 5.253395 4.230483 2.932722 43 H 4.676237 5.872496 6.281184 5.509592 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096933 4.721636 3.025054 2.507420 1.400788 27 C 7.281521 5.973487 4.408038 3.778605 2.421870 28 C 7.448667 6.305939 5.209626 4.268496 2.793599 29 C 6.486130 5.516512 4.953220 3.763931 2.421398 30 C 5.124802 4.130417 3.771735 2.484810 1.400264 31 C 8.829764 7.726979 6.623921 5.706901 4.232016 32 H 6.321304 7.339928 9.052545 9.476332 10.909268 33 H 4.999059 6.449849 8.782957 8.594984 9.769448 34 H 2.969138 3.077016 4.280075 4.703075 6.054292 35 H 4.841396 5.243129 6.652513 6.263852 6.981060 36 H 1.085548 2.129266 4.483624 3.906538 4.937327 37 H 4.931064 3.482313 1.080016 2.211308 2.944221 38 H 6.291840 4.839866 2.725622 2.734128 2.161297 39 H 8.227163 6.869155 5.071902 4.655411 3.406643 40 H 6.949108 6.155193 5.896389 4.634514 3.406246 41 H 4.466450 3.729724 4.035386 2.673208 2.145416 42 H 2.752651 4.145292 6.481072 6.199354 7.341289 43 H 3.076891 4.101363 6.080539 6.111889 7.380167 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722482 2.455986 1.438417 2.456758 3.724438 32 H 11.926646 13.249838 13.639909 12.770321 11.392987 33 H 11.046690 12.169644 12.156918 11.016224 9.767028 34 H 6.987767 8.268425 8.716407 7.998878 6.666676 35 H 8.113871 8.972515 8.842470 7.824490 6.827621 36 H 6.255960 7.319322 7.302886 6.216878 4.927159 37 H 2.915008 4.248630 5.283824 5.309249 4.310806 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599481 9.712778 9.737410 8.652873 7.386931 43 H 8.469112 9.681010 9.932957 9.029761 7.719458 31 32 33 34 35 31 C 0.000000 32 H 15.055166 0.000000 33 H 13.448025 4.165316 0.000000 34 H 10.114856 5.563435 6.090521 0.000000 35 H 9.972465 8.010238 6.995552 4.185516 0.000000 36 H 8.621951 6.890953 4.865850 3.979689 5.081201 37 H 6.626596 9.742626 9.760786 4.969245 7.443525 38 H 4.587935 11.772314 11.255391 6.879500 8.490174 39 H 2.672045 14.060922 13.147982 9.054603 9.897548 40 H 2.673183 13.251733 11.202823 8.614137 7.985107 41 H 4.603185 10.767602 8.885543 6.259217 6.130210 42 H 11.044850 5.193441 2.568809 4.792210 6.214299 43 H 11.292361 4.797413 3.536025 4.764028 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605431 2.255844 0.000000 39 H 8.318910 4.703384 2.462613 0.000000 40 H 6.540217 6.331032 4.957273 4.297940 0.000000 41 H 4.123403 4.781249 4.293426 4.957438 2.486198 42 H 2.492684 7.489862 8.827355 10.679818 8.921232 43 H 3.226472 6.963449 8.497837 10.548339 9.471193 41 42 43 41 H 0.000000 42 H 6.571066 0.000000 43 H 7.095860 1.782416 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): 0.3255872 0.0636695 0.0617262 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 2864.6318799611 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-92193.chk" B after Tr= 0.000063 -0.000047 0.000031 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. B after Tr= 0.000065 -0.000044 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2685. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 919 280. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2685. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1905 70. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001623 -0.000000445 -0.000000048 2 9 -0.000000600 -0.000002218 0.000000425 3 9 -0.000001767 0.000001343 -0.000000144 4 8 0.000001074 0.000000779 -0.000000209 5 1 0.000001270 0.000000889 -0.000000201 6 7 -0.000000577 0.000002436 -0.000000386 7 7 0.000000662 0.000001739 -0.000000296 8 7 -0.000000104 0.000002096 -0.000000336 9 7 0.000000281 -0.000000202 0.000000140 10 7 -0.000000265 -0.000002099 0.000000363 11 6 0.000000286 0.000002027 -0.000000362 12 6 -0.000000801 0.000002564 -0.000000396 13 6 0.000000020 0.000002052 -0.000000359 14 6 0.000000307 0.000001012 -0.000000249 15 6 -0.000000561 0.000000205 0.000000055 16 6 -0.000000226 -0.000000720 0.000000135 17 6 -0.000000928 -0.000001298 0.000000233 18 6 -0.000001930 -0.000001212 0.000000326 19 6 -0.000002170 -0.000000322 0.000000168 20 6 -0.000001561 0.000000519 -0.000000007 21 6 -0.000000163 0.000000664 -0.000000133 22 6 0.000000522 0.000000025 -0.000000019 23 6 0.000001654 -0.000000876 0.000000074 24 6 0.000000875 -0.000000697 0.000000054 25 6 0.000000624 -0.000001003 0.000000126 26 6 0.000001408 -0.000001485 0.000000143 27 6 0.000001047 -0.000001898 0.000000181 28 6 0.000000175 -0.000001588 0.000000202 29 6 -0.000000436 -0.000001038 0.000000111 30 6 -0.000000340 -0.000000852 0.000000095 31 6 -0.000000111 -0.000001797 0.000000488 32 1 0.000000671 0.000001776 -0.000000320 33 1 -0.000001410 0.000002881 -0.000000400 34 1 0.000000526 -0.000000898 0.000000143 35 1 -0.000002294 -0.000001794 0.000000408 36 1 -0.000000587 0.000001112 -0.000000145 37 1 0.000002273 -0.000001346 0.000000075 38 1 0.000002034 -0.000001602 0.000000169 39 1 0.000001607 -0.000002128 0.000000291 40 1 -0.000001236 -0.000000934 0.000000240 41 1 -0.000000815 -0.000000458 0.000000141 42 1 -0.000000621 0.000002314 -0.000000345 43 1 0.000000563 0.000002477 -0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002881 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 0.000000196 RMS 0.000000029 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= 3.64D-12 DEPred=-1.28D-11 R=-2.84D-01 Trust test=-2.84D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.24901695D-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= 2.24700275D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 -0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 -0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 -0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60287 -0.00000 0.00000 -0.00000 -0.00000 2.60287 R15 2.18766 0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 -0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 -0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 -0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 -0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 -0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 -0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 -0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 -0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 -0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 -0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 -0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 0.00000 0.00000 -0.00000 -0.00000 2.09573 A7 2.27677 -0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 -0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 -0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90258 0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 -0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 -0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 -0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 -0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 -0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A26 2.03695 -0.00000 0.00000 -0.00000 -0.00000 2.03695 A27 2.14564 -0.00000 0.00000 -0.00000 -0.00000 2.14564 A28 1.94359 0.00000 0.00000 0.00000 0.00000 1.94359 A29 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A30 2.10555 0.00000 0.00000 -0.00000 -0.00000 2.10555 A31 2.10126 -0.00000 0.00000 0.00000 0.00000 2.10126 A32 2.08428 -0.00000 0.00000 -0.00000 -0.00000 2.08428 A33 2.09755 0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11204 -0.00000 0.00000 -0.00000 -0.00000 2.11203 A35 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A36 2.07906 -0.00000 0.00000 0.00000 0.00000 2.07906 A37 2.00525 0.00000 0.00000 0.00000 0.00000 2.00525 A38 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 A39 2.18534 -0.00000 0.00000 -0.00000 -0.00000 2.18534 A40 2.17335 0.00000 0.00000 -0.00000 -0.00000 2.17335 A41 2.06390 0.00000 0.00000 -0.00000 -0.00000 2.06390 A42 2.13774 0.00000 0.00000 -0.00000 -0.00000 2.13774 A43 2.07011 -0.00000 0.00000 0.00000 0.00000 2.07011 A44 2.18258 0.00000 0.00000 0.00000 0.00000 2.18258 A45 2.03519 -0.00000 0.00000 -0.00000 -0.00000 2.03519 A46 2.13598 -0.00000 0.00000 0.00000 0.00000 2.13598 A47 1.93799 0.00000 0.00000 -0.00000 -0.00000 1.93799 A48 1.94494 0.00000 0.00000 -0.00000 -0.00000 1.94494 A49 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A50 2.19265 -0.00000 0.00000 -0.00000 -0.00000 2.19265 A51 2.09703 0.00000 0.00000 0.00000 0.00000 2.09703 A52 1.93297 0.00000 0.00000 -0.00000 -0.00000 1.93297 A53 2.10199 -0.00000 0.00000 0.00000 0.00000 2.10199 A54 2.24822 0.00000 0.00000 -0.00000 -0.00000 2.24822 A55 1.99592 0.00000 0.00000 0.00000 0.00000 1.99592 A56 2.07780 -0.00000 0.00000 0.00000 0.00000 2.07780 A57 2.20944 -0.00000 0.00000 -0.00000 -0.00000 2.20944 A58 2.11776 -0.00000 0.00000 -0.00000 -0.00000 2.11776 A59 2.08670 -0.00000 0.00000 -0.00000 -0.00000 2.08670 A60 2.07872 0.00000 0.00000 0.00000 0.00000 2.07872 A61 2.10697 0.00000 0.00000 -0.00000 -0.00000 2.10697 A62 2.09928 0.00000 0.00000 -0.00000 -0.00000 2.09928 A63 2.07689 -0.00000 0.00000 0.00000 0.00000 2.07689 A64 2.08816 -0.00000 0.00000 -0.00000 -0.00000 2.08816 A65 2.10397 0.00000 0.00000 0.00000 0.00000 2.10397 A66 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A67 2.09768 -0.00000 0.00000 0.00000 0.00000 2.09769 A68 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A69 2.09393 0.00000 0.00000 -0.00000 -0.00000 2.09393 A70 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A71 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A72 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A73 2.10547 0.00000 0.00000 -0.00000 -0.00000 2.10547 A74 2.07582 0.00000 0.00000 0.00000 0.00000 2.07582 A75 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A76 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A77 3.14171 -0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.01086 0.00000 0.00000 0.00000 0.00000 0.01086 D2 3.14040 0.00000 0.00000 0.00000 0.00000 3.14040 D3 -0.01220 -0.00000 0.00000 -0.00000 -0.00000 -0.01220 D4 3.12468 -0.00000 0.00000 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1.19652 D23 2.27398 -0.00000 0.00000 -0.00001 -0.00001 2.27397 D24 0.12419 -0.00000 0.00000 -0.00001 -0.00001 0.12417 D25 -1.95422 -0.00000 0.00000 -0.00001 -0.00001 -1.95423 D26 -0.00626 -0.00000 0.00000 -0.00000 -0.00000 -0.00626 D27 -3.13653 -0.00000 0.00000 -0.00000 -0.00000 -3.13653 D28 -0.00356 0.00000 0.00000 0.00000 0.00000 -0.00356 D29 -3.13754 0.00000 0.00000 0.00000 0.00000 -3.13754 D30 1.19150 0.00000 0.00000 -0.00000 -0.00000 1.19150 D31 -1.32025 0.00000 0.00000 -0.00000 -0.00000 -1.32025 D32 -2.62308 0.00000 0.00000 -0.00000 -0.00000 -2.62308 D33 -2.98486 -0.00000 0.00000 -0.00000 -0.00000 -2.98486 D34 0.78657 0.00000 0.00000 0.00000 0.00000 0.78657 D35 -0.51626 -0.00000 0.00000 -0.00000 -0.00000 -0.51626 D36 -0.88075 -0.00000 0.00000 -0.00000 -0.00000 -0.88075 D37 2.89068 0.00000 0.00000 0.00000 0.00000 2.89068 D38 1.58785 0.00000 0.00000 -0.00000 -0.00000 1.58785 D39 -0.04509 0.00000 0.00000 -0.00000 -0.00000 -0.04509 D40 -2.56303 0.00000 0.00000 -0.00000 -0.00000 -2.56303 D41 2.45540 0.00000 0.00000 -0.00000 -0.00000 2.45540 D42 -0.06254 0.00000 0.00000 -0.00000 -0.00000 -0.06254 D43 0.07343 -0.00000 0.00000 0.00000 0.00000 0.07343 D44 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 D45 -2.38733 -0.00000 0.00000 0.00000 0.00000 -2.38733 D46 0.20094 -0.00000 0.00000 0.00000 0.00000 0.20094 D47 -2.88943 0.00000 0.00000 0.00000 0.00000 -2.88943 D48 0.26671 0.00000 0.00000 0.00000 0.00000 0.26671 D49 -0.30208 -0.00000 0.00000 0.00000 0.00000 -0.30208 D50 2.85406 0.00000 0.00000 0.00000 0.00000 2.85406 D51 2.27139 -0.00000 0.00000 0.00000 0.00000 2.27139 D52 -0.85566 0.00000 0.00000 0.00000 0.00000 -0.85566 D53 0.10088 -0.00000 0.00000 -0.00000 -0.00000 0.10088 D54 3.08463 -0.00000 0.00000 -0.00000 -0.00000 3.08463 D55 -2.44612 -0.00000 0.00000 -0.00000 -0.00000 -2.44612 D56 0.53763 -0.00000 0.00000 -0.00000 -0.00000 0.53763 D57 1.27399 0.00000 0.00000 -0.00000 -0.00000 1.27399 D58 -2.02545 0.00000 0.00000 -0.00000 -0.00000 -2.02545 D59 -0.19238 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0.00000 -0.00001 -0.00001 1.17346 D78 -1.98083 0.00000 0.00000 -0.00001 -0.00001 -1.98084 D79 -2.75550 -0.00000 0.00000 -0.00001 -0.00001 -2.75551 D80 0.37339 -0.00000 0.00000 -0.00001 -0.00001 0.37338 D81 0.01167 -0.00000 0.00000 0.00000 0.00000 0.01167 D82 -3.13820 -0.00000 0.00000 -0.00000 -0.00000 -3.13821 D83 -3.12471 0.00000 0.00000 0.00000 0.00000 -3.12471 D84 0.00860 -0.00000 0.00000 0.00000 0.00000 0.00860 D85 -3.00732 0.00000 0.00000 0.00002 0.00002 -3.00729 D86 0.13497 0.00000 0.00000 0.00003 0.00003 0.13500 D87 0.14291 0.00000 0.00000 0.00003 0.00003 0.14293 D88 -2.99798 0.00000 0.00000 0.00003 0.00003 -2.99796 D89 -3.13341 0.00000 0.00000 0.00000 0.00000 -3.13341 D90 0.01837 0.00000 0.00000 0.00000 0.00000 0.01837 D91 0.00748 0.00000 0.00000 0.00000 0.00000 0.00748 D92 -3.12392 -0.00000 0.00000 0.00000 0.00000 -3.12392 D93 3.13492 -0.00000 0.00000 -0.00000 -0.00000 3.13491 D94 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 0.00000 -0.00000 -0.00000 -0.00599 D96 3.13684 0.00000 0.00000 -0.00000 -0.00000 3.13683 D97 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12769 0.00000 0.00000 -0.00000 -0.00000 3.12769 D100 -0.00897 0.00000 0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D103 3.13534 0.00000 0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00337 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.851745D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582868 5.331209 7.264137 2 9 0 -1.125991 7.964976 3.820221 3 9 0 3.877124 9.621363 3.832068 4 8 0 3.100042 5.639931 4.899415 5 1 0 3.275057 5.388970 3.970574 6 7 0 5.296556 7.400543 0.961294 7 7 0 4.416014 5.999729 2.488754 8 7 0 4.967716 7.072038 3.097032 9 7 0 2.037247 7.549114 8.475043 10 7 0 -0.334698 9.377304 15.478921 11 6 0 4.635382 6.244784 1.209159 12 6 0 5.483609 7.895692 2.170860 13 6 0 4.926130 7.189494 4.545751 14 6 0 3.519078 6.945278 5.055737 15 6 0 2.407036 8.020751 4.910696 16 6 0 1.047496 7.532814 4.565271 17 6 0 0.103327 8.392351 4.139260 18 6 0 0.339786 9.824222 4.264404 19 6 0 1.628896 10.191364 4.201994 20 6 0 2.656150 9.361253 4.347055 21 6 0 3.043502 7.598252 6.287086 22 6 0 2.260643 6.935969 7.350808 23 6 0 0.956773 5.544715 8.846185 24 6 0 1.298767 6.773333 9.341063 25 6 0 0.947362 7.316158 10.666788 26 6 0 0.338692 6.517180 11.643191 27 6 0 0.005254 7.042961 12.881116 28 6 0 0.283816 8.385913 13.160686 29 6 0 0.896917 9.192545 12.196427 30 6 0 1.224977 8.656949 10.959959 31 6 0 -0.058803 8.935562 14.445031 32 1 0 4.306279 5.565840 0.436137 33 1 0 5.967380 8.828034 2.423267 34 1 0 0.817128 6.480105 4.671912 35 1 0 -0.478055 10.459511 4.598606 36 1 0 3.666292 8.391678 6.688362 37 1 0 0.375583 4.764126 9.314517 38 1 0 0.129954 5.471829 11.442353 39 1 0 -0.464840 6.421797 13.635125 40 1 0 1.110944 10.231565 12.420685 41 1 0 1.699882 9.271318 10.204323 42 1 0 5.297161 8.175369 4.815675 43 1 0 5.570565 6.422113 4.984050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112260 0.000000 3 F 5.953833 5.270192 0.000000 4 O 2.826488 4.942657 4.194626 0.000000 5 H 3.703296 5.101729 4.277245 0.977936 0.000000 6 N 7.602595 7.052741 3.897201 4.840788 4.145920 7 N 5.592666 6.028998 3.900146 2.769932 1.967384 8 N 5.643797 6.201097 2.868576 2.964409 2.541827 9 N 2.567461 5.643261 5.407086 4.190421 5.146712 10 N 9.355780 11.770561 12.387420 11.734195 12.703511 11 C 6.842165 6.555161 4.342338 4.042414 3.195046 12 C 6.908967 6.812636 2.884155 4.267887 3.794777 13 C 4.692574 6.144587 2.742945 2.420913 2.509733 14 C 3.351291 4.913548 2.964287 1.379839 1.912909 15 C 3.667638 3.697909 2.426223 2.479655 2.926357 16 C 3.523856 2.337929 3.592551 2.812046 3.148295 17 C 4.617844 1.340022 3.980752 4.139318 4.371341 18 C 5.543538 2.408858 3.569429 5.052775 5.326689 19 C 5.744557 3.562578 2.348675 4.833860 5.081967 20 C 5.089455 4.065924 1.350424 3.788189 4.037798 21 C 2.868373 4.858455 3.288620 2.400802 3.209483 22 C 1.744174 4.999320 4.712312 2.897176 3.853340 23 C 1.714776 5.954485 7.091465 4.492178 5.400952 24 C 2.544417 6.146476 6.716266 4.925183 5.887643 25 C 3.990229 7.182983 7.785299 6.380153 7.346530 26 C 4.704319 8.089516 9.119764 7.339832 8.292416 27 C 6.080248 9.177672 10.174714 8.674892 9.634577 28 C 6.766686 9.455636 10.072801 9.149871 10.118664 29 C 6.301423 8.704017 8.889771 8.409591 9.369493 30 C 4.984750 7.548625 7.666212 7.024846 7.983360 31 C 8.200712 10.722291 11.340054 10.581033 11.550203 32 H 7.354835 6.835016 5.306957 4.623997 3.686048 33 H 7.408492 7.280953 2.642586 4.951458 4.633565 34 H 2.936996 2.589582 4.465022 2.443225 2.779185 35 H 6.136118 2.692287 4.500850 6.010126 6.339611 36 H 3.746818 5.601276 3.116888 3.330628 4.068869 37 H 2.446053 6.533563 8.118545 5.261448 6.111882 38 H 4.425858 8.117270 9.443323 7.187469 8.107159 39 H 6.780264 9.957453 11.188825 9.467435 10.414274 40 H 7.129248 9.171112 9.043696 9.033776 9.976898 41 H 4.917605 7.102736 6.743037 6.579473 7.510888 42 H 5.280169 6.503236 2.252751 3.356008 3.545014 43 H 4.721291 6.969849 3.798685 2.592769 2.713646 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191556 6.625314 6.143147 0.000000 10 N 15.696499 14.238038 13.665322 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825897 15.431801 12 C 1.320307 2.198976 1.342515 7.193070 14.599738 13 C 3.609721 2.430431 1.454067 4.890226 12.328708 14 C 4.486776 2.878882 2.439497 3.775194 11.375812 15 C 4.932723 3.739830 3.278188 3.614382 11.002033 16 C 5.573208 4.243723 4.211432 4.033137 11.154388 17 C 6.168693 5.200777 5.147013 4.821837 11.390782 18 C 6.430732 5.864751 5.509537 5.078087 11.243667 19 C 5.634052 5.317238 4.700941 5.040553 11.475516 20 C 4.720117 4.224955 3.485168 4.550514 11.526659 21 C 5.786139 4.343547 3.762439 2.408758 9.953245 22 C 7.089322 5.400161 5.043944 1.299907 8.874803 23 C 9.189631 7.251918 7.174478 2.307117 7.768515 24 C 9.305710 7.567684 7.248333 1.377382 6.864559 25 C 10.635752 8.980244 8.574617 2.458834 5.389677 26 C 11.809474 10.034742 9.735120 3.739939 4.831830 27 C 13.046375 11.337739 10.970651 4.878388 3.509033 28 C 13.225872 11.690127 11.177760 5.072475 2.596079 29 C 12.198210 10.808194 10.191514 4.224917 3.510808 30 C 10.868745 9.434239 8.851309 2.839347 4.834512 31 C 14.589288 13.099453 12.550526 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585214 16.197261 33 H 2.150605 3.226506 2.129980 7.328409 14.507515 34 H 5.889072 4.236617 4.478617 4.134643 11.247751 35 H 7.478867 6.949319 6.586814 5.461128 10.934943 36 H 6.036507 4.890830 4.041387 2.560455 9.708414 37 H 10.047039 8.027629 8.066675 3.349926 7.732127 38 H 11.843408 9.940620 9.777985 4.093630 5.635824 39 H 13.956275 12.175486 11.873789 5.844462 3.485906 40 H 12.524044 11.290491 10.572975 4.860213 3.488903 41 H 10.093040 8.809692 8.125833 2.463780 5.654390 42 H 3.931489 3.305207 2.068721 4.940669 12.118882 43 H 4.149093 2.781708 2.084866 5.093280 12.399500 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617345 1.516419 0.000000 15 C 4.671291 4.121607 2.677688 1.553807 0.000000 16 C 5.078921 5.054105 3.893848 2.587367 1.485177 17 C 5.808361 5.750539 4.987137 3.821165 2.457697 18 C 6.371738 5.878866 5.296744 4.361470 2.818461 19 C 5.794093 4.924878 4.472264 3.852108 2.412326 20 C 4.845217 3.857229 3.147829 2.661542 1.475362 21 C 5.491021 4.794363 2.596849 1.472674 1.574181 22 C 6.620950 6.175795 3.877814 2.617460 2.674384 23 C 8.505671 8.401149 6.079049 4.784818 4.870533 24 C 8.805694 8.377614 6.027104 4.829427 4.734181 25 C 10.207649 9.648533 7.301626 6.183459 5.979941 26 C 11.287373 10.867177 8.477633 7.327529 7.201754 27 C 12.582121 12.060229 9.680641 8.578640 8.381660 28 C 12.898045 12.167763 9.858986 8.844916 8.526649 29 C 11.974368 11.100972 8.875789 7.931923 7.532294 30 C 10.607899 9.796108 7.549440 6.561445 6.196418 31 C 14.299090 13.507589 11.220253 10.243110 9.890440 32 H 1.080202 3.134259 4.461994 4.885002 5.445676 33 H 3.149835 1.080281 2.876448 4.058184 4.417585 34 H 5.159952 5.480438 4.171696 2.768436 2.226750 35 H 7.443085 6.928821 6.316726 5.341898 3.790607 36 H 5.964056 4.894535 2.761019 2.186141 2.209844 37 H 9.275509 9.323651 7.023604 5.725049 5.841750 38 H 11.207792 10.977127 8.574194 7.378758 7.371882 39 H 13.433102 12.999453 10.595690 9.473728 9.323089 40 H 12.410254 11.385755 9.264148 8.416724 7.935206 41 H 9.934287 8.985848 6.838283 5.935307 5.485114 42 H 4.143919 2.666088 1.087416 2.175393 2.895818 43 H 3.893047 3.176954 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745521 2.359607 1.341824 0.000000 20 C 2.445112 2.738404 2.363622 1.328675 0.000000 21 C 2.636848 3.726711 4.044288 3.615653 2.649893 22 C 3.096315 4.133897 4.643015 4.572934 3.880846 23 C 4.720910 5.567095 6.299807 6.603908 6.139708 24 C 4.842328 5.577549 6.000004 6.180773 5.786185 25 C 6.106184 6.669274 6.902902 7.108084 6.858674 26 C 7.185463 7.738259 8.085977 8.398552 8.166576 27 C 8.395208 8.845933 9.060633 9.374210 9.232114 28 C 8.671341 9.023234 9.011976 9.237265 9.179290 29 C 7.811014 8.135603 7.976616 8.089771 8.045870 30 C 6.495169 6.917373 6.853944 6.941734 6.802559 31 C 10.039984 10.321351 10.227110 10.456825 10.465243 32 H 5.615906 6.274320 6.965810 6.538007 5.694152 33 H 5.520058 6.125486 6.004331 4.883132 3.866462 34 H 1.082884 2.109482 3.402504 3.827954 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380941 4.358142 3.684003 2.728037 37 H 5.538270 6.326248 7.149090 7.560660 7.142145 38 H 7.237665 7.865451 8.397041 8.771752 8.476588 39 H 9.261953 9.714800 10.001717 10.371949 10.229821 40 H 8.306312 8.542834 8.202777 8.235094 8.266113 41 H 5.936912 6.332974 6.118677 6.072848 5.935498 42 H 4.305256 5.242188 5.253397 4.230485 2.932723 43 H 4.676236 5.872495 6.281185 5.509593 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540215 1.475023 0.000000 26 C 6.096931 4.721635 3.025055 2.507419 1.400788 27 C 7.281520 5.973486 4.408038 3.778604 2.421870 28 C 7.448668 6.305939 5.209625 4.268496 2.793599 29 C 6.486132 5.516513 4.953218 3.763931 2.421398 30 C 5.124804 4.130418 3.771734 2.484810 1.400264 31 C 8.829765 7.726979 6.623920 5.706901 4.232016 32 H 6.321307 7.339929 9.052544 9.476333 10.909270 33 H 4.999053 6.449843 8.782952 8.594978 9.769442 34 H 2.969138 3.077017 4.280071 4.703077 6.054294 35 H 4.841397 5.243132 6.652509 6.263858 6.981069 36 H 1.085548 2.129266 4.483625 3.906538 4.937327 37 H 4.931064 3.482313 1.080016 2.211308 2.944220 38 H 6.291837 4.839864 2.725625 2.734128 2.161297 39 H 8.227161 6.869153 5.071903 4.655411 3.406643 40 H 6.949111 6.155194 5.896387 4.634514 3.406246 41 H 4.466453 3.729726 4.035384 2.673208 2.145417 42 H 2.752653 4.145293 6.481075 6.199355 7.341289 43 H 3.076891 4.101362 6.080542 6.111888 7.380165 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926645 13.249838 13.639911 12.770324 11.392990 33 H 11.046682 12.169636 12.156913 11.016221 9.767025 34 H 6.987775 8.268433 8.716410 7.998876 6.666673 35 H 8.113891 8.972535 8.842482 7.824490 6.827618 36 H 6.255957 7.319320 7.302887 6.216881 4.927163 37 H 2.915010 4.248631 5.283822 5.309246 4.310802 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083499 42 H 8.599476 9.712774 9.737411 8.652879 7.386937 43 H 8.469103 9.681002 9.932955 9.029766 7.719464 31 32 33 34 35 31 C 0.000000 32 H 15.055168 0.000000 33 H 13.448021 4.165316 0.000000 34 H 10.114859 5.563439 6.090507 0.000000 35 H 9.972477 8.010244 6.995531 4.185516 0.000000 36 H 8.621952 6.890956 4.865845 3.979689 5.081204 37 H 6.626594 9.742625 9.760782 4.969237 7.443515 38 H 4.587935 11.772312 11.255380 6.879513 8.490201 39 H 2.672046 14.060922 13.147973 9.054613 9.897575 40 H 2.673183 13.251738 11.202823 8.614131 7.985099 41 H 4.603185 10.767606 8.885543 6.259209 6.130194 42 H 11.044852 5.193442 2.568809 4.792211 6.214302 43 H 11.292359 4.797409 3.536033 4.764027 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605425 2.255851 0.000000 39 H 8.318906 4.703386 2.462614 0.000000 40 H 6.540223 6.331028 4.957273 4.297940 0.000000 41 H 4.123411 4.781245 4.293426 4.957438 2.486198 42 H 2.492686 7.489866 8.827345 10.679812 8.921241 43 H 3.226472 6.963454 8.497821 10.548327 9.471203 41 42 43 41 H 0.000000 42 H 6.571077 0.000000 43 H 7.095873 1.782416 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): 0.3255873 0.0636695 0.0617262 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 2864.6319088246 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000022 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3001. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2838 1353. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3001. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2172 366. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001685 -0.000000421 0.000000039 2 9 -0.000000663 -0.000002216 0.000000391 3 9 -0.000001861 0.000001334 -0.000000111 4 8 0.000001218 0.000000713 -0.000000261 5 1 0.000001173 0.000000896 -0.000000157 6 7 -0.000000492 0.000002430 -0.000000375 7 7 0.000000527 0.000001851 -0.000000324 8 7 -0.000000044 0.000002127 -0.000000381 9 7 0.000000174 -0.000000065 -0.000000136 10 7 -0.000000281 -0.000002101 0.000000362 11 6 0.000000258 0.000001966 -0.000000363 12 6 -0.000000764 0.000002522 -0.000000352 13 6 -0.000000003 0.000002079 -0.000000304 14 6 0.000000148 0.000001036 -0.000000112 15 6 -0.000000523 0.000000323 -0.000000025 16 6 -0.000000225 -0.000000698 0.000000113 17 6 -0.000000851 -0.000001437 0.000000300 18 6 -0.000001908 -0.000001129 0.000000291 19 6 -0.000002143 -0.000000274 0.000000159 20 6 -0.000001544 0.000000395 0.000000004 21 6 -0.000000005 0.000000650 -0.000000086 22 6 0.000000508 0.000000055 -0.000000053 23 6 0.000001683 -0.000000999 0.000000035 24 6 0.000000863 -0.000000753 0.000000096 25 6 0.000000637 -0.000000988 0.000000128 26 6 0.000001250 -0.000001501 0.000000244 27 6 0.000001074 -0.000001600 0.000000275 28 6 0.000000148 -0.000001554 0.000000316 29 6 -0.000000566 -0.000001178 0.000000362 30 6 -0.000000249 -0.000000767 0.000000200 31 6 0.000000013 -0.000001958 0.000000100 32 1 0.000000661 0.000001767 -0.000000330 33 1 -0.000001390 0.000002846 -0.000000394 34 1 0.000000524 -0.000000822 0.000000090 35 1 -0.000002317 -0.000001789 0.000000432 36 1 -0.000000623 0.000001042 -0.000000149 37 1 0.000002305 -0.000001372 0.000000119 38 1 0.000002011 -0.000001623 0.000000130 39 1 0.000001597 -0.000002101 0.000000213 40 1 -0.000001192 -0.000001006 0.000000219 41 1 -0.000000752 -0.000000467 0.000000111 42 1 -0.000000669 0.000002289 -0.000000352 43 1 0.000000606 0.000002498 -0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002846 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 0.000000240 RMS 0.000000048 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= -2.64D-11 DEPred=-5.85D-12 R= 4.51D+00 Trust test= 4.51D+00 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-5.73815375D-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= 2.24700271D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60287 0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 -0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 -0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 -0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 -0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 -0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 -0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 -0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04093 0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 0.00000 0.00000 -0.00000 -0.00000 1.55227 A2 1.87132 0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 -0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27676 A8 1.95007 0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 -0.00000 0.00000 0.00000 0.00000 1.90259 A18 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01183 A23 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A26 2.03695 -0.00000 0.00000 0.00000 0.00000 2.03695 A27 2.14564 0.00000 0.00000 0.00000 0.00000 2.14564 A28 1.94359 -0.00000 0.00000 -0.00000 -0.00000 1.94359 A29 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07749 A30 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A31 2.10126 0.00000 0.00000 0.00000 0.00000 2.10126 A32 2.08428 -0.00000 0.00000 -0.00000 -0.00000 2.08428 A33 2.09755 -0.00000 0.00000 0.00000 0.00000 2.09755 A34 2.11203 0.00000 0.00000 0.00000 0.00000 2.11204 A35 2.07474 0.00000 0.00000 -0.00000 -0.00000 2.07474 A36 2.07906 -0.00000 0.00000 -0.00000 -0.00000 2.07906 A37 2.00525 -0.00000 0.00000 -0.00000 -0.00000 2.00525 A38 2.06947 -0.00000 0.00000 0.00000 0.00000 2.06947 A39 2.18534 0.00000 0.00000 0.00000 0.00000 2.18534 A40 2.17335 0.00000 0.00000 0.00000 0.00000 2.17335 A41 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 A42 2.13774 -0.00000 0.00000 0.00000 0.00000 2.13774 A43 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 A44 2.18258 -0.00000 0.00000 -0.00000 -0.00000 2.18258 A45 2.03519 0.00000 0.00000 0.00000 0.00000 2.03519 A46 2.13598 -0.00000 0.00000 -0.00000 -0.00000 2.13597 A47 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A48 1.94494 -0.00000 0.00000 0.00000 0.00000 1.94494 A49 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A50 2.19265 0.00000 0.00000 0.00000 0.00000 2.19265 A51 2.09703 -0.00000 0.00000 -0.00000 -0.00000 2.09703 A52 1.93297 -0.00000 0.00000 0.00000 0.00000 1.93297 A53 2.10199 0.00000 0.00000 -0.00000 -0.00000 2.10199 A54 2.24822 0.00000 0.00000 0.00000 0.00000 2.24822 A55 1.99592 -0.00000 0.00000 -0.00000 -0.00000 1.99592 A56 2.07780 0.00000 0.00000 -0.00000 -0.00000 2.07780 A57 2.20944 0.00000 0.00000 0.00000 0.00000 2.20944 A58 2.11776 0.00000 0.00000 0.00000 0.00000 2.11776 A59 2.08670 0.00000 0.00000 0.00000 0.00000 2.08670 A60 2.07872 -0.00000 0.00000 -0.00000 -0.00000 2.07872 A61 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A62 2.09928 -0.00000 0.00000 0.00000 0.00000 2.09928 A63 2.07689 0.00000 0.00000 -0.00000 -0.00000 2.07689 A64 2.08816 0.00000 0.00000 0.00000 0.00000 2.08816 A65 2.10397 -0.00000 0.00000 -0.00000 -0.00000 2.10397 A66 2.09104 0.00000 0.00000 -0.00000 -0.00000 2.09104 A67 2.09769 0.00000 0.00000 -0.00000 -0.00000 2.09768 A68 2.09157 -0.00000 0.00000 0.00000 0.00000 2.09157 A69 2.09393 -0.00000 0.00000 0.00000 0.00000 2.09393 A70 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A71 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A72 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A73 2.10547 -0.00000 0.00000 0.00000 0.00000 2.10547 A74 2.07582 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A75 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A76 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 A77 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D2 3.14040 0.00000 0.00000 -0.00000 -0.00000 3.14040 D3 -0.01220 -0.00000 0.00000 0.00000 0.00000 -0.01220 D4 3.12468 -0.00000 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1.19655 D23 2.27397 0.00000 0.00000 0.00003 0.00003 2.27400 D24 0.12417 0.00000 0.00000 0.00003 0.00003 0.12421 D25 -1.95423 0.00000 0.00000 0.00003 0.00003 -1.95420 D26 -0.00626 -0.00000 0.00000 -0.00000 -0.00000 -0.00626 D27 -3.13653 -0.00000 0.00000 0.00000 0.00000 -3.13653 D28 -0.00356 0.00000 0.00000 0.00000 0.00000 -0.00356 D29 -3.13754 0.00000 0.00000 -0.00000 -0.00000 -3.13754 D30 1.19150 0.00000 0.00000 0.00000 0.00000 1.19151 D31 -1.32025 0.00000 0.00000 0.00000 0.00000 -1.32025 D32 -2.62308 -0.00000 0.00000 0.00000 0.00000 -2.62308 D33 -2.98486 0.00000 0.00000 0.00000 0.00000 -2.98486 D34 0.78657 0.00000 0.00000 -0.00000 -0.00000 0.78657 D35 -0.51626 0.00000 0.00000 0.00000 0.00000 -0.51626 D36 -0.88075 0.00000 0.00000 0.00000 0.00000 -0.88075 D37 2.89068 0.00000 0.00000 -0.00000 -0.00000 2.89068 D38 1.58785 -0.00000 0.00000 0.00000 0.00000 1.58785 D39 -0.04509 0.00000 0.00000 0.00000 0.00000 -0.04509 D40 -2.56303 0.00000 0.00000 0.00000 0.00000 -2.56302 D41 2.45540 0.00000 0.00000 0.00000 0.00000 2.45540 D42 -0.06254 0.00000 0.00000 0.00000 0.00000 -0.06253 D43 0.07343 -0.00000 0.00000 -0.00000 -0.00000 0.07342 D44 2.66170 -0.00000 0.00000 -0.00000 -0.00000 2.66169 D45 -2.38733 0.00000 0.00000 -0.00000 -0.00000 -2.38733 D46 0.20094 0.00000 0.00000 -0.00000 -0.00000 0.20094 D47 -2.88943 -0.00000 0.00000 -0.00000 -0.00000 -2.88943 D48 0.26671 -0.00000 0.00000 -0.00000 -0.00000 0.26670 D49 -0.30208 -0.00000 0.00000 -0.00000 -0.00000 -0.30208 D50 2.85406 -0.00000 0.00000 -0.00000 -0.00000 2.85406 D51 2.27139 0.00000 0.00000 -0.00000 -0.00000 2.27139 D52 -0.85566 0.00000 0.00000 -0.00000 -0.00000 -0.85566 D53 0.10088 -0.00000 0.00000 0.00001 0.00001 0.10089 D54 3.08463 -0.00000 0.00000 0.00000 0.00000 3.08463 D55 -2.44612 0.00000 0.00000 0.00001 0.00001 -2.44611 D56 0.53763 0.00000 0.00000 0.00000 0.00000 0.53763 D57 1.27399 0.00000 0.00000 0.00001 0.00001 1.27400 D58 -2.02545 -0.00000 0.00000 0.00001 0.00001 -2.02545 D59 -0.19238 -0.00000 0.00000 0.00000 0.00000 -0.19238 D60 -2.54930 -0.00000 0.00000 0.00000 0.00000 -2.54930 D61 2.32753 -0.00000 0.00000 0.00000 0.00000 2.32753 D62 -0.02939 -0.00000 0.00000 0.00000 0.00000 -0.02939 D63 3.13785 -0.00000 0.00000 0.00000 0.00000 3.13785 D64 -0.20508 -0.00000 0.00000 0.00000 0.00000 -0.20508 D65 -0.01840 0.00000 0.00000 -0.00000 -0.00000 -0.01840 D66 2.92185 -0.00000 0.00000 0.00000 0.00000 2.92186 D67 -2.82269 -0.00000 0.00000 0.00000 0.00000 -2.82269 D68 0.53623 0.00000 0.00000 0.00000 0.00000 0.53623 D69 0.51590 -0.00000 0.00000 0.00000 0.00000 0.51590 D70 -2.40836 0.00000 0.00000 0.00000 0.00000 -2.40836 D71 -0.28212 0.00000 0.00000 0.00000 0.00000 -0.28212 D72 2.62557 -0.00000 0.00000 -0.00000 -0.00000 2.62557 D73 2.72193 -0.00000 0.00000 -0.00001 -0.00001 2.72193 D74 -0.25477 -0.00000 0.00000 -0.00000 -0.00000 -0.25477 D75 -0.14304 0.00000 0.00000 0.00002 0.00002 -0.14302 D76 2.98585 0.00000 0.00000 0.00002 0.00002 2.98587 D77 1.17346 -0.00000 0.00000 0.00002 0.00002 1.17348 D78 -1.98084 -0.00000 0.00000 0.00002 0.00002 -1.98082 D79 -2.75551 -0.00000 0.00000 0.00002 0.00002 -2.75549 D80 0.37338 -0.00000 0.00000 0.00002 0.00002 0.37340 D81 0.01167 0.00000 0.00000 -0.00000 -0.00000 0.01167 D82 -3.13821 0.00000 0.00000 0.00000 0.00000 -3.13821 D83 -3.12471 -0.00000 0.00000 -0.00001 -0.00001 -3.12472 D84 0.00860 -0.00000 0.00000 -0.00001 -0.00001 0.00859 D85 -3.00729 -0.00000 0.00000 -0.00008 -0.00008 -3.00737 D86 0.13500 -0.00000 0.00000 -0.00008 -0.00008 0.13492 D87 0.14293 -0.00000 0.00000 -0.00008 -0.00008 0.14286 D88 -2.99796 -0.00000 0.00000 -0.00008 -0.00008 -2.99803 D89 -3.13341 0.00000 0.00000 -0.00000 -0.00000 -3.13341 D90 0.01837 -0.00000 0.00000 -0.00001 -0.00001 0.01836 D91 0.00748 0.00000 0.00000 -0.00000 -0.00000 0.00748 D92 -3.12392 -0.00000 0.00000 -0.00001 -0.00001 -3.12393 D93 3.13491 0.00000 0.00000 0.00000 0.00000 3.13492 D94 -0.00544 -0.00000 0.00000 0.00000 0.00000 -0.00544 D95 -0.00599 0.00000 0.00000 0.00000 0.00000 -0.00599 D96 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12769 0.00000 0.00000 0.00001 0.00001 3.12770 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14006 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-4.107145D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582920 5.331188 7.264155 2 9 0 -1.126002 7.964942 3.820262 3 9 0 3.877100 9.621360 3.832047 4 8 0 3.100061 5.639926 4.899417 5 1 0 3.275060 5.388972 3.970570 6 7 0 5.296561 7.400558 0.961284 7 7 0 4.415986 5.999759 2.488739 8 7 0 4.967712 7.072053 3.097021 9 7 0 2.037253 7.549113 8.475041 10 7 0 -0.334731 9.377328 15.478899 11 6 0 4.635361 6.244814 1.209145 12 6 0 5.483624 7.895699 2.170852 13 6 0 4.926134 7.189505 4.545741 14 6 0 3.519086 6.945277 5.055735 15 6 0 2.407036 8.020742 4.910701 16 6 0 1.047496 7.532794 4.565288 17 6 0 0.103316 8.392325 4.139289 18 6 0 0.339767 9.824198 4.264431 19 6 0 1.628874 10.191346 4.202006 20 6 0 2.656136 9.361244 4.347054 21 6 0 3.043514 7.598249 6.287087 22 6 0 2.260664 6.935961 7.350813 23 6 0 0.956817 5.544696 8.846200 24 6 0 1.298785 6.773326 9.341067 25 6 0 0.947366 7.316158 10.666786 26 6 0 0.338627 6.517204 11.643165 27 6 0 0.005180 7.042990 12.881085 28 6 0 0.283803 8.385926 13.160675 29 6 0 0.896971 9.192535 12.196440 30 6 0 1.225039 8.656933 10.959976 31 6 0 -0.058826 8.935581 14.445014 32 1 0 4.306242 5.565879 0.436121 33 1 0 5.967416 8.828029 2.423263 34 1 0 0.817137 6.480084 4.671932 35 1 0 -0.478074 10.459482 4.598644 36 1 0 3.666301 8.391678 6.688360 37 1 0 0.375647 4.764097 9.314539 38 1 0 0.129835 5.471866 11.442311 39 1 0 -0.464969 6.421845 13.635074 40 1 0 1.111045 10.231542 12.420712 41 1 0 1.699996 9.271285 10.204359 42 1 0 5.297157 8.175383 4.815664 43 1 0 5.570577 6.422129 4.984035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112272 0.000000 3 F 5.953840 5.270189 0.000000 4 O 2.826487 4.942660 4.194625 0.000000 5 H 3.703293 5.101721 4.277236 0.977936 0.000000 6 N 7.602605 7.052773 3.897192 4.840797 4.145932 7 N 5.592661 6.028975 3.900112 2.769929 1.967384 8 N 5.643796 6.201103 2.868565 2.964411 2.541834 9 N 2.567461 5.643232 5.407092 4.190423 5.146711 10 N 9.355782 11.770504 12.387422 11.734198 12.703511 11 C 6.842168 6.555157 4.342308 4.042418 3.195052 12 C 6.908976 6.812673 2.884163 4.267897 3.794789 13 C 4.692569 6.144589 2.742945 2.420913 2.509738 14 C 3.351290 4.913548 2.964289 1.379840 1.912908 15 C 3.667644 3.697909 2.426224 2.479656 2.926350 16 C 3.523866 2.337929 3.592549 2.812048 3.148286 17 C 4.617854 1.340022 3.980749 4.139320 4.371333 18 C 5.543548 2.408859 3.569429 5.052778 5.326681 19 C 5.744564 3.562576 2.348675 4.833859 5.081957 20 C 5.089462 4.065924 1.350424 3.788189 4.037790 21 C 2.868373 4.858452 3.288627 2.400803 3.209481 22 C 1.744174 4.999310 4.712319 2.897177 3.853338 23 C 1.714776 5.954475 7.091472 4.492178 5.400950 24 C 2.544417 6.146449 6.716272 4.925185 5.887642 25 C 3.990230 7.182943 7.785304 6.380156 7.346530 26 C 4.704320 8.089431 9.119767 7.339842 8.292421 27 C 6.080249 9.177586 10.174716 8.674901 9.634581 28 C 6.766688 9.455585 10.072804 9.149875 10.118664 29 C 6.301425 8.704008 8.889776 8.409589 9.369489 30 C 4.984752 7.548627 7.666220 7.024843 7.983355 31 C 8.200714 10.722237 11.340056 10.581037 11.550203 32 H 7.354836 6.834998 5.306920 4.623999 3.686050 33 H 7.408505 7.281011 2.642625 4.951470 4.633579 34 H 2.937007 2.589582 4.465019 2.443227 2.779176 35 H 6.136126 2.692289 4.500851 6.010127 6.339602 36 H 3.746815 5.601274 3.116902 3.330628 4.068869 37 H 2.446052 6.533562 8.118552 5.261446 6.111878 38 H 4.425859 8.117153 9.443326 7.187486 8.107170 39 H 6.780264 9.957341 11.188825 9.467446 10.414282 40 H 7.129251 9.171129 9.043702 9.033770 9.976890 41 H 4.917608 7.102780 6.743047 6.579465 7.510878 42 H 5.280163 6.503237 2.252757 3.356008 3.545018 43 H 4.721283 6.969851 3.798687 2.592769 2.713655 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191563 6.625306 6.143149 0.000000 10 N 15.696502 14.238031 13.665324 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825894 15.431796 12 C 1.320307 2.198975 1.342515 7.193080 14.599746 13 C 3.609721 2.430433 1.454067 4.890230 12.328715 14 C 4.486783 2.878872 2.439498 3.775195 11.375813 15 C 4.932734 3.739806 3.278186 3.614373 11.002019 16 C 5.573229 4.243699 4.211434 4.033119 11.154360 17 C 6.168719 5.200751 5.147017 4.821812 11.390736 18 C 6.430755 5.864723 5.509539 5.078062 11.243618 19 C 5.634066 5.317206 4.700938 5.040536 11.475481 20 C 4.720123 4.224925 3.485163 4.550507 11.526644 21 C 5.786146 4.343536 3.762438 2.408758 9.953243 22 C 7.089330 5.400153 5.043944 1.299906 8.874803 23 C 9.189641 7.251913 7.174479 2.307117 7.768517 24 C 9.305718 7.567678 7.248336 1.377382 6.864560 25 C 10.635759 8.980238 8.574620 2.458834 5.389678 26 C 11.809488 10.034746 9.735135 3.739943 4.831830 27 C 13.046387 11.337742 10.970664 4.878391 3.509033 28 C 13.225877 11.690121 11.177763 5.072475 2.596079 29 C 12.198208 10.808179 10.191506 4.224913 3.510808 30 C 10.868745 9.434224 8.851300 2.839341 4.834512 31 C 14.589291 13.099447 12.550528 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585206 16.197251 33 H 2.150605 3.226505 2.129979 7.328426 14.507529 34 H 5.889093 4.236597 4.478620 4.134628 11.247727 35 H 7.478890 6.949291 6.586815 5.461096 10.934877 36 H 6.036511 4.890821 4.041385 2.560458 9.708416 37 H 10.047048 8.027624 8.066675 3.349925 7.732132 38 H 11.843429 9.940634 9.778011 4.093639 5.635823 39 H 13.956290 12.175494 11.873809 5.844466 3.485906 40 H 12.524037 11.290470 10.572959 4.860207 3.488904 41 H 10.093033 8.809669 8.125813 2.463769 5.654391 42 H 3.931488 3.305206 2.068721 4.940672 12.118887 43 H 4.149088 2.781723 2.084867 5.093289 12.399517 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539606 0.000000 14 C 4.066076 3.617355 1.516418 0.000000 15 C 4.671281 4.121626 2.677686 1.553806 0.000000 16 C 5.078914 5.054132 3.893849 2.587367 1.485177 17 C 5.808354 5.750573 4.987138 3.821165 2.457697 18 C 6.371726 5.878898 5.296744 4.361470 2.818461 19 C 5.794075 4.924904 4.472261 3.852106 2.412324 20 C 4.845197 3.857248 3.147827 2.661542 1.475363 21 C 5.491017 4.794372 2.596848 1.472674 1.574180 22 C 6.620948 6.175805 3.877814 2.617460 2.674382 23 C 8.505672 8.401158 6.079048 4.784817 4.870533 24 C 8.805693 8.377624 6.027107 4.829428 4.734175 25 C 10.207647 9.648544 7.301632 6.183461 5.979932 26 C 11.287378 10.867196 8.477655 7.327537 7.201737 27 C 12.582124 12.060246 9.680662 8.578647 8.381642 28 C 12.898042 12.167771 9.858993 8.844918 8.526637 29 C 11.974359 11.100972 8.875780 7.931918 7.532290 30 C 10.607890 9.796108 7.549428 6.561439 6.196418 31 C 14.299086 13.507596 11.220259 10.243111 9.890426 32 H 1.080202 3.134259 4.461995 4.884996 5.445658 33 H 3.149835 1.080281 2.876446 4.058200 4.417620 34 H 5.159949 5.480462 4.171697 2.768436 2.226750 35 H 7.443074 6.928853 6.316724 5.341896 3.790606 36 H 5.964051 4.894541 2.761017 2.186141 2.209845 37 H 9.275510 9.323659 7.023601 5.725047 5.841751 38 H 11.207805 10.977156 8.574231 7.378774 7.371861 39 H 13.433109 12.999476 10.595719 9.473739 9.323066 40 H 12.410240 11.385747 9.264128 8.416715 7.935207 41 H 9.934272 8.985839 6.838254 5.935295 5.485123 42 H 4.143918 2.666087 1.087416 2.175393 2.895815 43 H 3.893054 3.176943 1.093744 2.118358 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745519 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363624 1.328674 0.000000 21 C 2.636847 3.726708 4.044284 3.615650 2.649895 22 C 3.096310 4.133888 4.643007 4.572929 3.880846 23 C 4.720907 5.567088 6.299802 6.603904 6.139710 24 C 4.842314 5.577526 5.999981 6.180758 5.786181 25 C 6.106163 6.669241 6.902869 7.108062 6.858665 26 C 7.185420 7.738192 8.085910 8.398506 8.166557 27 C 8.395165 8.845865 9.060563 9.374163 9.232094 28 C 8.671316 9.023193 9.011932 9.237234 9.179277 29 C 7.811009 8.135595 7.976606 8.089764 8.045868 30 C 6.495171 6.917374 6.853944 6.941734 6.802561 31 C 10.039957 10.321308 10.227062 10.456791 10.465229 32 H 5.615888 6.274299 6.965785 6.537976 5.694123 33 H 5.520101 6.125541 6.004389 4.883186 3.866506 34 H 1.082884 2.109482 3.402505 3.827952 3.433445 35 H 3.300602 2.195942 1.088185 2.160659 3.330570 36 H 3.478973 4.380939 4.358139 3.684002 2.728041 37 H 5.538271 6.326248 7.149091 7.560661 7.142149 38 H 7.237607 7.865361 8.396953 8.771694 8.476563 39 H 9.261899 9.714714 10.001628 10.371889 10.229794 40 H 8.306321 8.542846 8.202788 8.235101 8.266117 41 H 5.936937 6.333011 6.118716 6.072875 5.935513 42 H 4.305256 5.242188 5.253396 4.230483 2.932721 43 H 4.676236 5.872496 6.281185 5.509591 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096937 4.721639 3.025053 2.507420 1.400788 27 C 7.281523 5.973489 4.408038 3.778605 2.421870 28 C 7.448667 6.305939 5.209628 4.268497 2.793600 29 C 6.486127 5.516510 4.953223 3.763932 2.421399 30 C 5.124798 4.130415 3.771739 2.484810 1.400264 31 C 8.829764 7.726979 6.623923 5.706902 4.232016 32 H 6.321299 7.339924 9.052543 9.476328 10.909263 33 H 4.999070 6.449859 8.782966 8.594995 9.769459 34 H 2.969137 3.077011 4.280067 4.703063 6.054276 35 H 4.841392 5.243121 6.652500 6.263829 6.981025 36 H 1.085548 2.129266 4.483624 3.906540 4.937330 37 H 4.931064 3.482312 1.080016 2.211308 2.944223 38 H 6.291848 4.839872 2.725618 2.734130 2.161298 39 H 8.227167 6.869157 5.071901 4.655412 3.406644 40 H 6.949102 6.155189 5.896393 4.634514 3.406246 41 H 4.466442 3.729720 4.035390 2.673208 2.145416 42 H 2.752650 4.145292 6.481072 6.199357 7.341293 43 H 3.076890 4.101364 6.080542 6.111896 7.380177 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926644 13.249835 13.639903 12.770312 11.392978 33 H 11.046709 12.169661 12.156929 11.016227 9.767031 34 H 6.987735 8.268394 8.716389 7.998874 6.666675 35 H 8.113805 8.972445 8.842424 7.824474 6.827615 36 H 6.255971 7.319331 7.302889 6.216872 4.927152 37 H 2.915005 4.248629 5.283828 5.309255 4.310812 38 H 1.084743 2.134020 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599498 9.712793 9.737415 8.652866 7.386922 43 H 8.469141 9.681038 9.932971 9.029757 7.719451 31 32 33 34 35 31 C 0.000000 32 H 15.055158 0.000000 33 H 13.448035 4.165316 0.000000 34 H 10.114836 5.563427 6.090545 0.000000 35 H 9.972414 8.010220 6.995589 4.185516 0.000000 36 H 8.621953 6.890948 4.865859 3.979688 5.081198 37 H 6.626599 9.742625 9.760794 4.969238 7.443514 38 H 4.587934 11.772316 11.255417 6.879456 8.490090 39 H 2.672045 14.060921 13.148004 9.054563 9.897462 40 H 2.673183 13.251721 11.202820 8.614141 7.985112 41 H 4.603185 10.767591 8.885538 6.259232 6.130240 42 H 11.044856 5.193440 2.568808 4.792210 6.214298 43 H 11.292375 4.797420 3.536013 4.764028 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557388 0.000000 38 H 6.605448 2.255831 0.000000 39 H 8.318923 4.703380 2.462613 0.000000 40 H 6.540206 6.331040 4.957273 4.297940 0.000000 41 H 4.123386 4.781257 4.293427 4.957438 2.486198 42 H 2.492683 7.489861 8.827382 10.679840 8.921216 43 H 3.226471 6.963449 8.497882 10.548378 9.471178 41 42 43 41 H 0.000000 42 H 6.571042 0.000000 43 H 7.095834 1.782416 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): 0.3255880 0.0636695 0.0617263 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 2864.6325008812 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000081 -0.000058 0.000038 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2928 1772. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2774 1247. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 4 cycles NFock= 4 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 0.000001639 -0.000000357 -0.000000031 2 9 -0.000000625 -0.000002212 0.000000395 3 9 -0.000001767 0.000001323 -0.000000094 4 8 0.000001004 0.000000825 0.000000056 5 1 0.000001290 0.000000906 -0.000000412 6 7 -0.000000732 0.000002485 -0.000000361 7 7 0.000000690 0.000001731 -0.000000403 8 7 -0.000000112 0.000002180 -0.000000289 9 7 0.000000285 -0.000000294 0.000000083 10 7 -0.000000213 -0.000002108 0.000000329 11 6 0.000000320 0.000001854 -0.000000285 12 6 -0.000000726 0.000002553 -0.000000352 13 6 -0.000000020 0.000002027 -0.000000425 14 6 0.000000413 0.000001118 -0.000000274 15 6 -0.000000593 0.000000145 -0.000000094 16 6 -0.000000238 -0.000000706 0.000000151 17 6 -0.000000931 -0.000001229 0.000000285 18 6 -0.000001849 -0.000001462 0.000000321 19 6 -0.000002171 -0.000000030 0.000000100 20 6 -0.000001573 0.000000357 0.000000066 21 6 -0.000000153 0.000000558 -0.000000026 22 6 0.000000532 0.000000121 -0.000000094 23 6 0.000001615 -0.000000859 0.000000059 24 6 0.000000844 -0.000000688 0.000000102 25 6 0.000000638 -0.000001050 0.000000165 26 6 0.000001328 -0.000001409 0.000000135 27 6 0.000001145 -0.000001836 0.000000183 28 6 0.000000210 -0.000001580 0.000000187 29 6 -0.000000508 -0.000001096 0.000000096 30 6 -0.000000297 -0.000000845 0.000000157 31 6 -0.000000184 -0.000001831 0.000000455 32 1 0.000000705 0.000001782 -0.000000356 33 1 -0.000001405 0.000002927 -0.000000410 34 1 0.000000521 -0.000000894 0.000000130 35 1 -0.000002327 -0.000001747 0.000000415 36 1 -0.000000581 0.000001132 -0.000000166 37 1 0.000002262 -0.000001377 0.000000124 38 1 0.000002056 -0.000001645 0.000000181 39 1 0.000001623 -0.000002153 0.000000296 40 1 -0.000001237 -0.000000925 0.000000229 41 1 -0.000000844 -0.000000441 0.000000125 42 1 -0.000000644 0.000002293 -0.000000343 43 1 0.000000609 0.000002458 -0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002927 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 0.000000199 RMS 0.000000046 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= 5.64D-11 DEPred=-4.11D-11 R=-1.37D+00 Trust test=-1.37D+00 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-4.35921510D-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: 0.53585 0.46415 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001983 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 -0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 -0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 -0.00000 0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 -0.00000 -0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 -0.00000 -0.00000 0.00000 -0.00000 2.60288 R15 2.18766 -0.00000 -0.00000 0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 -0.00000 0.00000 2.04129 R17 2.04143 0.00000 -0.00000 0.00000 -0.00000 2.04143 R18 2.86562 -0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 -0.00000 -0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 0.00000 -0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 -0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 -0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 -0.00000 -0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 -0.00000 -0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 -0.00000 0.00000 2.05139 R34 2.58511 -0.00000 -0.00000 0.00000 -0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 -0.00000 -0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 -0.00000 0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 -0.00000 0.00000 -0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 -0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 -0.00000 0.00000 2.71821 R45 2.62076 -0.00000 -0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 0.00000 0.00000 -0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 0.00000 2.04752 A1 1.55227 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 -0.00000 0.00000 1.87132 A3 1.79418 0.00000 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0.00000 0.00000 0.01837 D91 0.00748 -0.00000 0.00000 -0.00000 0.00000 0.00748 D92 -3.12393 0.00000 0.00000 -0.00000 0.00000 -3.12392 D93 3.13492 -0.00000 -0.00000 -0.00000 -0.00000 3.13491 D94 -0.00544 0.00000 -0.00000 -0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 -0.00000 -0.00000 -0.00000 -0.00599 D96 3.13684 0.00000 -0.00000 0.00000 -0.00000 3.13684 D97 -0.00384 0.00000 -0.00000 0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 -0.00000 0.00000 -3.14051 D99 3.12770 -0.00000 -0.00000 0.00000 -0.00000 3.12769 D100 -0.00897 -0.00000 -0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14006 -0.00000 0.00000 -0.00000 0.00000 -3.14006 D103 3.13534 -0.00000 -0.00000 0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 -0.00000 0.00000 -0.00000 -0.00336 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 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 0.000020 0.000004 NO Predicted change in Energy=-2.383089D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582893 5.331199 7.264146 2 9 0 -1.125998 7.964955 3.820239 3 9 0 3.877110 9.621362 3.832057 4 8 0 3.100052 5.639930 4.899416 5 1 0 3.275060 5.388971 3.970573 6 7 0 5.296559 7.400551 0.961290 7 7 0 4.416003 5.999743 2.488748 8 7 0 4.967714 7.072046 3.097027 9 7 0 2.037249 7.549114 8.475042 10 7 0 -0.334711 9.377315 15.478911 11 6 0 4.635374 6.244798 1.209153 12 6 0 5.483616 7.895696 2.170856 13 6 0 4.926132 7.189501 4.545746 14 6 0 3.519081 6.945279 5.055736 15 6 0 2.407035 8.020746 4.910698 16 6 0 1.047496 7.532803 4.565279 17 6 0 0.103321 8.392335 4.139272 18 6 0 0.339774 9.824208 4.264414 19 6 0 1.628883 10.191354 4.201998 20 6 0 2.656141 9.361248 4.347053 21 6 0 3.043506 7.598252 6.287087 22 6 0 2.260653 6.935966 7.350810 23 6 0 0.956794 5.544706 8.846192 24 6 0 1.298776 6.773330 9.341065 25 6 0 0.947364 7.316158 10.666788 26 6 0 0.338654 6.517193 11.643177 27 6 0 0.005213 7.042977 12.881099 28 6 0 0.283811 8.385919 13.160682 29 6 0 0.896951 9.192538 12.196437 30 6 0 1.225014 8.656939 10.959971 31 6 0 -0.058812 8.935571 14.445024 32 1 0 4.306265 5.565857 0.436130 33 1 0 5.967396 8.828034 2.423265 34 1 0 0.817133 6.480093 4.671922 35 1 0 -0.478068 10.459494 4.598621 36 1 0 3.666295 8.391680 6.688361 37 1 0 0.375615 4.764112 9.314528 38 1 0 0.129884 5.471851 11.442328 39 1 0 -0.464913 6.421823 13.635096 40 1 0 1.111006 10.231550 12.420704 41 1 0 1.699949 9.271299 10.204345 42 1 0 5.297158 8.175379 4.815669 43 1 0 5.570571 6.422124 4.984044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112265 0.000000 3 F 5.953836 5.270190 0.000000 4 O 2.826488 4.942658 4.194625 0.000000 5 H 3.703295 5.101725 4.277240 0.977936 0.000000 6 N 7.602600 7.052757 3.897197 4.840792 4.145925 7 N 5.592664 6.028988 3.900130 2.769931 1.967384 8 N 5.643797 6.201100 2.868571 2.964410 2.541830 9 N 2.567461 5.643248 5.407089 4.190422 5.146711 10 N 9.355781 11.770537 12.387422 11.734197 12.703511 11 C 6.842167 6.555160 4.342324 4.042416 3.195048 12 C 6.908971 6.812654 2.884159 4.267892 3.794782 13 C 4.692571 6.144588 2.742945 2.420913 2.509735 14 C 3.351291 4.913548 2.964287 1.379840 1.912908 15 C 3.667641 3.697909 2.426223 2.479655 2.926353 16 C 3.523861 2.337929 3.592550 2.812047 3.148290 17 C 4.617848 1.340022 3.980750 4.139319 4.371337 18 C 5.543542 2.408859 3.569429 5.052776 5.326685 19 C 5.744560 3.562577 2.348675 4.833860 5.081962 20 C 5.089458 4.065924 1.350424 3.788189 4.037794 21 C 2.868373 4.858454 3.288623 2.400802 3.209482 22 C 1.744174 4.999315 4.712315 2.897177 3.853339 23 C 1.714776 5.954480 7.091469 4.492178 5.400952 24 C 2.544417 6.146464 6.716269 4.925184 5.887643 25 C 3.990229 7.182966 7.785301 6.380155 7.346530 26 C 4.704319 8.089473 9.119766 7.339837 8.292419 27 C 6.080249 9.177629 10.174715 8.674897 9.634579 28 C 6.766687 9.455614 10.072803 9.149873 10.118664 29 C 6.301424 8.704020 8.889774 8.409589 9.369491 30 C 4.984751 7.548633 7.666217 7.024844 7.983357 31 C 8.200713 10.722268 11.340056 10.581035 11.550203 32 H 7.354836 6.835009 5.306940 4.623998 3.686049 33 H 7.408498 7.280981 2.642605 4.951464 4.633572 34 H 2.937001 2.589582 4.465020 2.443226 2.779181 35 H 6.136122 2.692288 4.500850 6.010127 6.339607 36 H 3.746816 5.601275 3.116895 3.330628 4.068869 37 H 2.446053 6.533563 8.118549 5.261447 6.111881 38 H 4.425859 8.117207 9.443325 7.187478 8.107165 39 H 6.780264 9.957395 11.188825 9.467441 10.414279 40 H 7.129250 9.171130 9.043700 9.033773 9.976894 41 H 4.917607 7.102769 6.743043 6.579468 7.510883 42 H 5.280166 6.503236 2.252754 3.356008 3.545015 43 H 4.721288 6.969850 3.798686 2.592769 2.713651 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191559 6.625311 6.143148 0.000000 10 N 15.696501 14.238035 13.665322 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431799 12 C 1.320307 2.198975 1.342515 7.193075 14.599742 13 C 3.609721 2.430432 1.454067 4.890228 12.328710 14 C 4.486780 2.878878 2.439498 3.775195 11.375812 15 C 4.932729 3.739819 3.278187 3.614378 11.002026 16 C 5.573219 4.243712 4.211434 4.033129 11.154376 17 C 6.168706 5.200765 5.147015 4.821826 11.390762 18 C 6.430743 5.864739 5.509539 5.078077 11.243647 19 C 5.634059 5.317224 4.700940 5.040546 11.475502 20 C 4.720120 4.224941 3.485166 4.550511 11.526653 21 C 5.786142 4.343542 3.762439 2.408758 9.953244 22 C 7.089326 5.400158 5.043944 1.299907 8.874803 23 C 9.189636 7.251916 7.174479 2.307117 7.768516 24 C 9.305714 7.567681 7.248335 1.377382 6.864559 25 C 10.635756 8.980242 8.574618 2.458834 5.389677 26 C 11.809481 10.034744 9.735128 3.739941 4.831830 27 C 13.046381 11.337741 10.970658 4.878390 3.509033 28 C 13.225874 11.690125 11.177761 5.072475 2.596079 29 C 12.198209 10.808187 10.191509 4.224914 3.510808 30 C 10.868745 9.434232 8.851303 2.839344 4.834512 31 C 14.589290 13.099450 12.550527 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585211 16.197257 33 H 2.150605 3.226506 2.129979 7.328417 14.507521 34 H 5.889082 4.236609 4.478619 4.134636 11.247740 35 H 7.478878 6.949307 6.586815 5.461115 10.934916 36 H 6.036509 4.890826 4.041386 2.560456 9.708414 37 H 10.047044 8.027627 8.066675 3.349925 7.732130 38 H 11.843419 9.940628 9.777999 4.093636 5.635824 39 H 13.956283 12.175491 11.873800 5.844464 3.485906 40 H 12.524040 11.290480 10.572966 4.860209 3.488903 41 H 10.093036 8.809681 8.125821 2.463774 5.654390 42 H 3.931488 3.305206 2.068721 4.940670 12.118883 43 H 4.149091 2.781715 2.084867 5.093283 12.399506 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539607 0.000000 14 C 4.066078 3.617350 1.516418 0.000000 15 C 4.671287 4.121616 2.677687 1.553806 0.000000 16 C 5.078918 5.054119 3.893848 2.587367 1.485177 17 C 5.808359 5.750556 4.987137 3.821165 2.457697 18 C 6.371733 5.878882 5.296744 4.361470 2.818461 19 C 5.794085 4.924891 4.472263 3.852107 2.412325 20 C 4.845208 3.857239 3.147828 2.661542 1.475362 21 C 5.491019 4.794368 2.596848 1.472674 1.574180 22 C 6.620950 6.175800 3.877814 2.617460 2.674383 23 C 8.505672 8.401154 6.079048 4.784817 4.870533 24 C 8.805694 8.377619 6.027105 4.829428 4.734178 25 C 10.207648 9.648538 7.301628 6.183460 5.979937 26 C 11.287376 10.867187 8.477645 7.327533 7.201746 27 C 12.582123 12.060238 9.680652 8.578644 8.381651 28 C 12.898044 12.167767 9.858989 8.844917 8.526644 29 C 11.974364 11.100971 8.875783 7.931920 7.532293 30 C 10.607895 9.796107 7.549432 6.561441 6.196420 31 C 14.299088 13.507592 11.220255 10.243110 9.890434 32 H 1.080202 3.134259 4.461995 4.884999 5.445669 33 H 3.149835 1.080281 2.876447 4.058192 4.417602 34 H 5.159952 5.480450 4.171697 2.768436 2.226750 35 H 7.443080 6.928836 6.316725 5.341897 3.790607 36 H 5.964054 4.894538 2.761018 2.186141 2.209845 37 H 9.275510 9.323655 7.023602 5.725048 5.841751 38 H 11.207800 10.977143 8.574215 7.378767 7.371871 39 H 13.433106 12.999465 10.595705 9.473734 9.323077 40 H 12.410247 11.385750 9.264135 8.416719 7.935208 41 H 9.934280 8.985842 6.838265 5.935300 5.485121 42 H 4.143918 2.666088 1.087416 2.175393 2.895816 43 H 3.893051 3.176949 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636848 3.726710 4.044286 3.615651 2.649894 22 C 3.096313 4.133893 4.643012 4.572932 3.880846 23 C 4.720909 5.567091 6.299805 6.603907 6.139709 24 C 4.842322 5.577539 5.999994 6.180767 5.786184 25 C 6.106175 6.669260 6.902888 7.108075 6.858670 26 C 7.185441 7.738224 8.085943 8.398529 8.166567 27 C 8.395186 8.845899 9.060598 9.374187 9.232104 28 C 8.671330 9.023217 9.011958 9.237252 9.179285 29 C 7.811015 8.135605 7.976618 8.089772 8.045871 30 C 6.495174 6.917380 6.853951 6.941739 6.802563 31 C 10.039972 10.321333 10.227090 10.456811 10.465237 32 H 5.615899 6.274311 6.965799 6.537993 5.694139 33 H 5.520079 6.125512 6.004359 4.883158 3.866483 34 H 1.082884 2.109482 3.402505 3.827953 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380941 4.358141 3.684003 2.728039 37 H 5.538270 6.326248 7.149091 7.560661 7.142147 38 H 7.237634 7.865403 8.396995 8.771721 8.476575 39 H 9.261925 9.714756 10.001671 10.371918 10.229807 40 H 8.306321 8.542848 8.202791 8.235104 8.266118 41 H 5.936930 6.333002 6.118706 6.072868 5.935509 42 H 4.305256 5.242187 5.253396 4.230484 2.932722 43 H 4.676236 5.872495 6.281185 5.509592 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096935 4.721637 3.025054 2.507420 1.400788 27 C 7.281522 5.973488 4.408038 3.778605 2.421870 28 C 7.448667 6.305939 5.209627 4.268497 2.793599 29 C 6.486129 5.516511 4.953221 3.763931 2.421398 30 C 5.124801 4.130416 3.771736 2.484810 1.400264 31 C 8.829765 7.726979 6.623921 5.706901 4.232016 32 H 6.321303 7.339927 9.052544 9.476331 10.909267 33 H 4.999061 6.449851 8.782959 8.594986 9.769450 34 H 2.969137 3.077014 4.280069 4.703070 6.054286 35 H 4.841395 5.243128 6.652506 6.263845 6.981050 36 H 1.085548 2.129266 4.483625 3.906539 4.937328 37 H 4.931064 3.482312 1.080016 2.211308 2.944222 38 H 6.291843 4.839868 2.725621 2.734129 2.161298 39 H 8.227165 6.869156 5.071902 4.655411 3.406643 40 H 6.949106 6.155192 5.896390 4.634514 3.406246 41 H 4.466447 3.729723 4.035387 2.673208 2.145416 42 H 2.752651 4.145292 6.481073 6.199356 7.341291 43 H 3.076890 4.101363 6.080542 6.111891 7.380170 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722482 2.455987 1.438417 2.456758 3.724438 32 H 11.926645 13.249837 13.639908 12.770319 11.392985 33 H 11.046696 12.169649 12.156921 11.016223 9.767027 34 H 6.987755 8.268413 8.716401 7.998878 6.666677 35 H 8.113848 8.972491 8.842458 7.824491 6.827625 36 H 6.255964 7.319326 7.302887 6.216876 4.927156 37 H 2.915007 4.248630 5.283825 5.309251 4.310808 38 H 1.084743 2.134020 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599488 9.712784 9.737412 8.652870 7.386927 43 H 8.469122 9.681020 9.932961 9.029758 7.719454 31 32 33 34 35 31 C 0.000000 32 H 15.055164 0.000000 33 H 13.448027 4.165316 0.000000 34 H 10.114849 5.563434 6.090525 0.000000 35 H 9.972451 8.010234 6.995559 4.185516 0.000000 36 H 8.621952 6.890952 4.865852 3.979688 5.081202 37 H 6.626597 9.742625 9.760788 4.969237 7.443516 38 H 4.587935 11.772314 11.255399 6.879482 8.490143 39 H 2.672045 14.060922 13.147989 9.054586 9.897517 40 H 2.673183 13.251731 11.202820 8.614140 7.985117 41 H 4.603185 10.767600 8.885539 6.259226 6.130230 42 H 11.044853 5.193441 2.568808 4.792211 6.214300 43 H 11.292365 4.797414 3.536024 4.764028 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605438 2.255840 0.000000 39 H 8.318915 4.703382 2.462613 0.000000 40 H 6.540212 6.331035 4.957273 4.297940 0.000000 41 H 4.123396 4.781252 4.293427 4.957438 2.486198 42 H 2.492684 7.489863 8.827366 10.679827 8.921225 43 H 3.226471 6.963452 8.497854 10.548354 9.471185 41 42 43 41 H 0.000000 42 H 6.571056 0.000000 43 H 7.095848 1.782416 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): 0.3255876 0.0636695 0.0617263 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 2864.6321245664 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000038 0.000027 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 351. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2413 1999. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 351. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2870 1860. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001613 -0.000000424 0.000000034 2 9 -0.000000538 -0.000002204 0.000000432 3 9 -0.000001655 0.000001356 -0.000000174 4 8 0.000001133 0.000000743 -0.000000167 5 1 0.000001214 0.000000912 -0.000000218 6 7 -0.000000495 0.000002486 -0.000000255 7 7 0.000000478 0.000001678 -0.000000293 8 7 0.000000006 0.000002242 -0.000000391 9 7 0.000000250 -0.000000114 -0.000000109 10 7 -0.000000251 -0.000002138 0.000000250 11 6 0.000000283 0.000001994 -0.000000375 12 6 -0.000000775 0.000002527 -0.000000460 13 6 -0.000000015 0.000002025 -0.000000322 14 6 0.000000268 0.000001001 -0.000000156 15 6 -0.000000430 0.000000155 0.000000019 16 6 -0.000000324 -0.000000712 0.000000073 17 6 -0.000001027 -0.000001176 0.000000219 18 6 -0.000001814 -0.000001298 0.000000355 19 6 -0.000002363 -0.000000177 0.000000128 20 6 -0.000001660 0.000000460 0.000000070 21 6 -0.000000088 0.000000619 -0.000000073 22 6 0.000000550 0.000000109 0.000000028 23 6 0.000001688 -0.000001011 0.000000023 24 6 0.000000858 -0.000000761 -0.000000002 25 6 0.000000626 -0.000001002 0.000000166 26 6 0.000001274 -0.000001515 0.000000187 27 6 0.000001039 -0.000001847 0.000000189 28 6 0.000000196 -0.000001649 0.000000117 29 6 -0.000000445 -0.000001042 0.000000167 30 6 -0.000000231 -0.000000793 0.000000121 31 6 -0.000000155 -0.000001717 0.000000684 32 1 0.000000653 0.000001770 -0.000000343 33 1 -0.000001411 0.000002834 -0.000000402 34 1 0.000000528 -0.000000926 0.000000120 35 1 -0.000002253 -0.000001819 0.000000410 36 1 -0.000000604 0.000001098 -0.000000165 37 1 0.000002298 -0.000001348 0.000000105 38 1 0.000002004 -0.000001611 0.000000143 39 1 0.000001567 -0.000002119 0.000000274 40 1 -0.000001193 -0.000000937 0.000000257 41 1 -0.000000764 -0.000000464 0.000000119 42 1 -0.000000640 0.000002326 -0.000000343 43 1 0.000000606 0.000002468 -0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002834 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 0.000000293 RMS 0.000000057 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= -3.73D-11 DEPred=-2.38D-11 R= 1.56D+00 Trust test= 1.56D+00 RLast= 8.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-5.76771207D-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: 0.52989 0.47011 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 -0.00000 0.00000 3.29601 R2 3.24046 -0.00000 -0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 -0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 -0.00000 0.00000 0.00000 2.55193 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 -0.00000 0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 -0.00000 -0.00000 0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 -0.00000 -0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 -0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 0.00000 -0.00000 0.00000 -0.00000 2.86562 R19 2.05492 0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 0.00000 -0.00000 0.00000 0.00000 2.06688 R21 2.93627 0.00000 -0.00000 0.00000 -0.00000 2.93627 R22 2.78295 -0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 -0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 0.00000 -0.00000 0.00000 -0.00000 2.54359 R27 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 -0.00000 0.00000 -0.00000 0.00000 2.75267 R29 2.53568 -0.00000 -0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 -0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 0.00000 -0.00000 0.00000 -0.00000 2.51083 R32 2.79206 -0.00000 0.00000 -0.00000 0.00000 2.79206 R33 2.05139 0.00000 -0.00000 0.00000 0.00000 2.05139 R34 2.58511 0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04093 -0.00000 -0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 0.00000 -0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 0.00000 -0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 -0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 -0.00000 0.00000 0.00000 2.71821 R45 2.62076 0.00000 0.00000 -0.00000 0.00000 2.62076 R46 2.04899 0.00000 -0.00000 0.00000 0.00000 2.04899 R47 2.04752 0.00000 -0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 0.00000 -0.00000 0.00000 -0.00000 1.55228 A2 1.87132 -0.00000 -0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 0.00000 -0.00000 0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 -0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 -0.00000 0.00000 1.91066 A6 2.09573 -0.00000 0.00000 -0.00000 0.00000 2.09573 A7 2.27677 -0.00000 -0.00000 0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 0.00000 -0.00000 0.00000 1.95007 A9 2.00048 0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 -0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 0.00000 -0.00000 0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 -0.00000 0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 0.00000 2.21575 A14 2.14170 -0.00000 -0.00000 0.00000 -0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 0.00000 1.92687 A16 1.88682 -0.00000 -0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90259 A18 1.95965 0.00000 -0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 0.00000 1.91302 A21 1.97799 -0.00000 -0.00000 0.00000 0.00000 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0.00748 0.00000 -0.00000 0.00000 -0.00000 0.00748 D92 -3.12392 -0.00000 -0.00000 -0.00000 -0.00000 -3.12393 D93 3.13491 -0.00000 0.00000 -0.00000 -0.00000 3.13491 D94 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D95 -0.00599 0.00000 0.00000 -0.00000 0.00000 -0.00599 D96 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 -0.00000 -0.00000 -0.00000 -3.14051 D99 3.12769 0.00000 0.00000 0.00000 0.00000 3.12769 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14006 -0.00000 -0.00000 -0.00000 -0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00336 0.00000 0.00000 -0.00000 0.00000 -0.00336 D105 0.00283 0.00000 -0.00000 0.00000 -0.00000 0.00283 D106 -3.14002 0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 -0.00000 0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.409831D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582904 5.331194 7.264150 2 9 0 -1.126000 7.964946 3.820252 3 9 0 3.877104 9.621362 3.832053 4 8 0 3.100059 5.639928 4.899416 5 1 0 3.275062 5.388971 3.970571 6 7 0 5.296556 7.400557 0.961286 7 7 0 4.415998 5.999750 2.488743 8 7 0 4.967713 7.072050 3.097024 9 7 0 2.037254 7.549112 8.475043 10 7 0 -0.334723 9.377324 15.478904 11 6 0 4.635369 6.244805 1.209149 12 6 0 5.483616 7.895700 2.170853 13 6 0 4.926133 7.189504 4.545743 14 6 0 3.519085 6.945278 5.055736 15 6 0 2.407036 8.020743 4.910700 16 6 0 1.047497 7.532797 4.565284 17 6 0 0.103318 8.392328 4.139282 18 6 0 0.339770 9.824201 4.264424 19 6 0 1.628877 10.191349 4.202004 20 6 0 2.656137 9.361246 4.347054 21 6 0 3.043511 7.598250 6.287087 22 6 0 2.260660 6.935962 7.350812 23 6 0 0.956804 5.544702 8.846195 24 6 0 1.298781 6.773327 9.341066 25 6 0 0.947367 7.316158 10.666787 26 6 0 0.338637 6.517200 11.643169 27 6 0 0.005192 7.042985 12.881090 28 6 0 0.283807 8.385923 13.160678 29 6 0 0.896966 9.192536 12.196439 30 6 0 1.225032 8.656935 10.959975 31 6 0 -0.058820 8.935577 14.445018 32 1 0 4.306256 5.565867 0.436126 33 1 0 5.967400 8.828036 2.423262 34 1 0 0.817136 6.480087 4.671927 35 1 0 -0.478072 10.459485 4.598635 36 1 0 3.666299 8.391679 6.688361 37 1 0 0.375627 4.764106 9.314531 38 1 0 0.129852 5.471861 11.442317 39 1 0 -0.464949 6.421837 13.635082 40 1 0 1.111034 10.231544 12.420710 41 1 0 1.699982 9.271289 10.204355 42 1 0 5.297158 8.175382 4.815666 43 1 0 5.570576 6.422128 4.984039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112264 0.000000 3 F 5.953837 5.270190 0.000000 4 O 2.826488 4.942659 4.194626 0.000000 5 H 3.703295 5.101724 4.277239 0.977936 0.000000 6 N 7.602602 7.052762 3.897194 4.840794 4.145927 7 N 5.592664 6.028984 3.900124 2.769930 1.967384 8 N 5.643797 6.201102 2.868569 2.964410 2.541832 9 N 2.567461 5.643241 5.407090 4.190423 5.146711 10 N 9.355781 11.770518 12.387420 11.734198 12.703512 11 C 6.842168 6.555159 4.342318 4.042416 3.195050 12 C 6.908973 6.812660 2.884160 4.267894 3.794784 13 C 4.692572 6.144588 2.742946 2.420913 2.509736 14 C 3.351291 4.913548 2.964288 1.379840 1.912908 15 C 3.667641 3.697909 2.426223 2.479655 2.926352 16 C 3.523860 2.337929 3.592549 2.812047 3.148289 17 C 4.617848 1.340022 3.980750 4.139319 4.371336 18 C 5.543541 2.408859 3.569429 5.052777 5.326683 19 C 5.744559 3.562577 2.348675 4.833859 5.081960 20 C 5.089459 4.065924 1.350424 3.788189 4.037793 21 C 2.868373 4.858453 3.288625 2.400803 3.209482 22 C 1.744174 4.999313 4.712317 2.897177 3.853339 23 C 1.714776 5.954474 7.091469 4.492179 5.400952 24 C 2.544417 6.146455 6.716270 4.925185 5.887643 25 C 3.990229 7.182953 7.785301 6.380156 7.346531 26 C 4.704320 8.089448 9.119765 7.339841 8.292421 27 C 6.080249 9.177603 10.174714 8.674900 9.634581 28 C 6.766688 9.455598 10.072801 9.149874 10.118665 29 C 6.301425 8.704015 8.889774 8.409589 9.369490 30 C 4.984752 7.548632 7.666217 7.024844 7.983356 31 C 8.200714 10.722250 11.340054 10.581036 11.550204 32 H 7.354837 6.835005 5.306933 4.623998 3.686049 33 H 7.408501 7.280990 2.642611 4.951466 4.633574 34 H 2.937001 2.589582 4.465020 2.443226 2.779179 35 H 6.136119 2.692288 4.500851 6.010127 6.339605 36 H 3.746816 5.601275 3.116898 3.330628 4.068869 37 H 2.446052 6.533557 8.118549 5.261447 6.111881 38 H 4.425859 8.117174 9.443324 7.187483 8.107169 39 H 6.780264 9.957362 11.188823 9.467445 10.414281 40 H 7.129250 9.171133 9.043699 9.033771 9.976892 41 H 4.917607 7.102779 6.743044 6.579466 7.510880 42 H 5.280166 6.503236 2.252755 3.356008 3.545016 43 H 4.721288 6.969850 3.798687 2.592769 2.713653 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191560 6.625309 6.143148 0.000000 10 N 15.696501 14.238034 13.665324 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825895 15.431798 12 C 1.320307 2.198975 1.342515 7.193076 14.599743 13 C 3.609721 2.430432 1.454067 4.890229 12.328713 14 C 4.486781 2.878876 2.439498 3.775195 11.375813 15 C 4.932730 3.739815 3.278187 3.614376 11.002022 16 C 5.573221 4.243708 4.211434 4.033125 11.154367 17 C 6.168710 5.200761 5.147016 4.821820 11.390747 18 C 6.430747 5.864734 5.509539 5.078070 11.243629 19 C 5.634061 5.317219 4.700940 5.040541 11.475488 20 C 4.720121 4.224936 3.485165 4.550509 11.526646 21 C 5.786143 4.343540 3.762439 2.408758 9.953244 22 C 7.089327 5.400156 5.043944 1.299907 8.874803 23 C 9.189638 7.251916 7.174480 2.307117 7.768517 24 C 9.305715 7.567681 7.248336 1.377382 6.864560 25 C 10.635757 8.980241 8.574619 2.458834 5.389678 26 C 11.809484 10.034747 9.735133 3.739942 4.831830 27 C 13.046383 11.337743 10.970662 4.878391 3.509033 28 C 13.225874 11.690124 11.177762 5.072475 2.596079 29 C 12.198207 10.808184 10.191507 4.224913 3.510808 30 C 10.868743 9.434228 8.851301 2.839342 4.834512 31 C 14.589290 13.099450 12.550528 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585209 16.197255 33 H 2.150605 3.226506 2.129979 7.328420 14.507523 34 H 5.889085 4.236605 4.478619 4.134633 11.247734 35 H 7.478882 6.949303 6.586815 5.461106 10.934892 36 H 6.036509 4.890824 4.041386 2.560457 9.708415 37 H 10.047045 8.027627 8.066676 3.349925 7.732132 38 H 11.843424 9.940633 9.778007 4.093638 5.635824 39 H 13.956286 12.175494 11.873806 5.844465 3.485906 40 H 12.524036 11.290476 10.572961 4.860208 3.488904 41 H 10.093032 8.809675 8.125815 2.463771 5.654391 42 H 3.931488 3.305206 2.068721 4.940670 12.118885 43 H 4.149091 2.781718 2.084867 5.093286 12.399513 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539607 0.000000 14 C 4.066077 3.617352 1.516418 0.000000 15 C 4.671285 4.121619 2.677686 1.553806 0.000000 16 C 5.078917 5.054123 3.893848 2.587367 1.485177 17 C 5.808357 5.750562 4.987138 3.821165 2.457697 18 C 6.371731 5.878887 5.296744 4.361470 2.818461 19 C 5.794082 4.924895 4.472262 3.852106 2.412325 20 C 4.845205 3.857242 3.147828 2.661543 1.475363 21 C 5.491018 4.794369 2.596848 1.472674 1.574180 22 C 6.620949 6.175801 3.877815 2.617460 2.674383 23 C 8.505673 8.401156 6.079049 4.784818 4.870531 24 C 8.805694 8.377621 6.027107 4.829428 4.734176 25 C 10.207648 9.648540 7.301630 6.183461 5.979934 26 C 11.287377 10.867192 8.477652 7.327536 7.201740 27 C 12.582124 12.060242 9.680658 8.578646 8.381646 28 C 12.898043 12.167768 9.858991 8.844917 8.526640 29 C 11.974361 11.100970 8.875781 7.931918 7.532291 30 C 10.607892 9.796106 7.549429 6.561440 6.196419 31 C 14.299087 13.507593 11.220258 10.243111 9.890429 32 H 1.080202 3.134259 4.461995 4.884998 5.445665 33 H 3.149835 1.080281 2.876447 4.058194 4.417608 34 H 5.159951 5.480453 4.171697 2.768436 2.226750 35 H 7.443079 6.928842 6.316725 5.341896 3.790606 36 H 5.964053 4.894539 2.761017 2.186141 2.209845 37 H 9.275511 9.323657 7.023603 5.725048 5.841749 38 H 11.207803 10.977150 8.574225 7.378772 7.371864 39 H 13.433108 12.999471 10.595714 9.473737 9.323070 40 H 12.410243 11.385746 9.264130 8.416716 7.935207 41 H 9.934276 8.985838 6.838258 5.935296 5.485123 42 H 4.143918 2.666088 1.087416 2.175393 2.895816 43 H 3.893052 3.176947 1.093744 2.118358 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745519 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328674 0.000000 21 C 2.636847 3.726709 4.044285 3.615650 2.649895 22 C 3.096311 4.133891 4.643009 4.572930 3.880846 23 C 4.720905 5.567086 6.299799 6.603902 6.139708 24 C 4.842317 5.577532 5.999986 6.180761 5.786181 25 C 6.106169 6.669249 6.902876 7.108066 6.858666 26 C 7.185428 7.738205 8.085922 8.398514 8.166560 27 C 8.395174 8.845879 9.060576 9.374171 9.232097 28 C 8.671323 9.023204 9.011942 9.237241 9.179279 29 C 7.811013 8.135601 7.976612 8.089767 8.045868 30 C 6.495173 6.917378 6.853948 6.941736 6.802561 31 C 10.039964 10.321318 10.227073 10.456798 10.465231 32 H 5.615895 6.274307 6.965795 6.537988 5.694133 33 H 5.520086 6.125521 6.004368 4.883167 3.866490 34 H 1.082884 2.109482 3.402505 3.827952 3.433445 35 H 3.300602 2.195941 1.088185 2.160659 3.330569 36 H 3.478974 4.380940 4.358140 3.684002 2.728040 37 H 5.538267 6.326243 7.149086 7.560657 7.142146 38 H 7.237618 7.865377 8.396968 8.771703 8.476567 39 H 9.261909 9.714730 10.001644 10.371899 10.229798 40 H 8.306323 8.542849 8.202791 8.235103 8.266117 41 H 5.936936 6.333010 6.118714 6.072873 5.935511 42 H 4.305256 5.242187 5.253396 4.230483 2.932722 43 H 4.676236 5.872496 6.281185 5.509592 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096936 4.721638 3.025053 2.507420 1.400788 27 C 7.281523 5.973488 4.408038 3.778605 2.421870 28 C 7.448667 6.305939 5.209628 4.268497 2.793600 29 C 6.486127 5.516511 4.953222 3.763931 2.421399 30 C 5.124799 4.130415 3.771738 2.484810 1.400264 31 C 8.829764 7.726979 6.623922 5.706902 4.232016 32 H 6.321302 7.339926 9.052544 9.476330 10.909266 33 H 4.999064 6.449853 8.782962 8.594989 9.769453 34 H 2.969137 3.077013 4.280066 4.703067 6.054281 35 H 4.841393 5.243124 6.652498 6.263835 6.981035 36 H 1.085548 2.129266 4.483625 3.906540 4.937329 37 H 4.931064 3.482312 1.080016 2.211308 2.944223 38 H 6.291846 4.839870 2.725620 2.734129 2.161298 39 H 8.227166 6.869157 5.071901 4.655412 3.406644 40 H 6.949104 6.155190 5.896392 4.634514 3.406246 41 H 4.466443 3.729721 4.035389 2.673208 2.145416 42 H 2.752651 4.145292 6.481074 6.199357 7.341292 43 H 3.076890 4.101364 6.080544 6.111895 7.380174 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926645 13.249837 13.639906 12.770316 11.392982 33 H 11.046702 12.169654 12.156923 11.016222 9.767026 34 H 6.987744 8.268402 8.716395 7.998877 6.666678 35 H 8.113821 8.972463 8.842437 7.824482 6.827621 36 H 6.255968 7.319329 7.302888 6.216873 4.927153 37 H 2.915006 4.248630 5.283827 5.309253 4.310810 38 H 1.084743 2.134020 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599494 9.712790 9.737414 8.652867 7.386923 43 H 8.469134 9.681031 9.932967 9.029757 7.719451 31 32 33 34 35 31 C 0.000000 32 H 15.055162 0.000000 33 H 13.448030 4.165316 0.000000 34 H 10.114843 5.563431 6.090531 0.000000 35 H 9.972429 8.010230 6.995568 4.185516 0.000000 36 H 8.621953 6.890950 4.865854 3.979688 5.081200 37 H 6.626598 9.742625 9.760790 4.969235 7.443509 38 H 4.587935 11.772316 11.255408 6.879467 8.490109 39 H 2.672046 14.060922 13.147996 9.054573 9.897482 40 H 2.673183 13.251727 11.202816 8.614143 7.985116 41 H 4.603185 10.767596 8.885535 6.259232 6.130239 42 H 11.044855 5.193441 2.568808 4.792210 6.214299 43 H 11.292371 4.797416 3.536021 4.764028 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605444 2.255835 0.000000 39 H 8.318920 4.703381 2.462613 0.000000 40 H 6.540208 6.331038 4.957273 4.297940 0.000000 41 H 4.123388 4.781254 4.293427 4.957438 2.486198 42 H 2.492683 7.489863 8.827377 10.679836 8.921218 43 H 3.226471 6.963454 8.497872 10.548369 9.471180 41 42 43 41 H 0.000000 42 H 6.571047 0.000000 43 H 7.095838 1.782416 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): 0.3255879 0.0636695 0.0617263 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 2864.6323624206 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000021 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1958 69. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3229 3105. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001631 -0.000000420 -0.000000065 2 9 -0.000000694 -0.000002232 0.000000364 3 9 -0.000001859 0.000001324 -0.000000072 4 8 0.000001114 0.000000760 -0.000000149 5 1 0.000001237 0.000000872 -0.000000253 6 7 -0.000000565 0.000002451 -0.000000426 7 7 0.000000633 0.000001766 -0.000000371 8 7 -0.000000091 0.000002092 -0.000000321 9 7 0.000000176 -0.000000225 0.000000055 10 7 -0.000000252 -0.000002101 0.000000381 11 6 0.000000268 0.000001909 -0.000000225 12 6 -0.000000808 0.000002587 -0.000000341 13 6 -0.000000010 0.000002052 -0.000000365 14 6 0.000000289 0.000001169 -0.000000186 15 6 -0.000000572 0.000000213 -0.000000143 16 6 -0.000000219 -0.000000685 0.000000153 17 6 -0.000000859 -0.000001369 0.000000338 18 6 -0.000001875 -0.000001310 0.000000270 19 6 -0.000002043 -0.000000137 0.000000118 20 6 -0.000001568 0.000000380 0.000000044 21 6 -0.000000070 0.000000600 -0.000000041 22 6 0.000000543 0.000000083 -0.000000061 23 6 0.000001676 -0.000000845 0.000000074 24 6 0.000000870 -0.000000686 0.000000133 25 6 0.000000624 -0.000001012 0.000000147 26 6 0.000001387 -0.000001416 0.000000088 27 6 0.000001107 -0.000001752 0.000000241 28 6 0.000000184 -0.000001598 0.000000221 29 6 -0.000000529 -0.000001098 0.000000192 30 6 -0.000000334 -0.000000916 0.000000127 31 6 -0.000000089 -0.000001863 0.000000315 32 1 0.000000692 0.000001777 -0.000000352 33 1 -0.000001407 0.000002909 -0.000000403 34 1 0.000000524 -0.000000849 0.000000105 35 1 -0.000002351 -0.000001739 0.000000439 36 1 -0.000000601 0.000001091 -0.000000156 37 1 0.000002280 -0.000001377 0.000000113 38 1 0.000002048 -0.000001632 0.000000175 39 1 0.000001630 -0.000002134 0.000000286 40 1 -0.000001241 -0.000000951 0.000000232 41 1 -0.000000822 -0.000000446 0.000000125 42 1 -0.000000651 0.000002285 -0.000000342 43 1 0.000000597 0.000002475 -0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002909 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 0.000000135 RMS 0.000000036 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= 1.82D-12 DEPred=-1.41D-11 R=-1.29D-01 Trust test=-1.29D-01 RLast= 4.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-2.72837207D-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= 2.24700283D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 -0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 -0.00000 0.00000 -0.00000 -0.00000 2.60287 R15 2.18766 0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 -0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 -0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 -0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 -0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 -0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 -0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 -0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 -0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 -0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 -0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A7 2.27677 0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 -0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 -0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 -0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10532 0.00000 0.00000 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-0.00599 D96 3.13684 0.00000 0.00000 -0.00000 -0.00000 3.13683 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12769 -0.00000 0.00000 -0.00000 -0.00000 3.12769 D100 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14006 D103 3.13534 -0.00000 0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 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 0.000028 0.000004 NO Predicted change in Energy=-1.399894D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582871 5.331210 7.264138 2 9 0 -1.125994 7.964965 3.820216 3 9 0 3.877117 9.621365 3.832065 4 8 0 3.100045 5.639933 4.899417 5 1 0 3.275061 5.388970 3.970576 6 7 0 5.296558 7.400544 0.961295 7 7 0 4.416016 5.999731 2.488756 8 7 0 4.967716 7.072041 3.097033 9 7 0 2.037245 7.549117 8.475043 10 7 0 -0.334694 9.377303 15.478923 11 6 0 4.635386 6.244785 1.209161 12 6 0 5.483610 7.895694 2.170860 13 6 0 4.926130 7.189499 4.545752 14 6 0 3.519077 6.945281 5.055737 15 6 0 2.407033 8.020751 4.910694 16 6 0 1.047495 7.532809 4.565269 17 6 0 0.103323 8.392343 4.139256 18 6 0 0.339779 9.824215 4.264397 19 6 0 1.628888 10.191360 4.201988 20 6 0 2.656144 9.361252 4.347051 21 6 0 3.043499 7.598256 6.287086 22 6 0 2.260642 6.935971 7.350808 23 6 0 0.956776 5.544715 8.846186 24 6 0 1.298768 6.773333 9.341064 25 6 0 0.947363 7.316158 10.666789 26 6 0 0.338675 6.517186 11.643185 27 6 0 0.005238 7.042966 12.881111 28 6 0 0.283820 8.385912 13.160688 29 6 0 0.896937 9.192540 12.196437 30 6 0 1.224996 8.656944 10.959968 31 6 0 -0.058799 8.935561 14.445034 32 1 0 4.306284 5.565839 0.436140 33 1 0 5.967381 8.828038 2.423267 34 1 0 0.817129 6.480100 4.671912 35 1 0 -0.478064 10.459503 4.598597 36 1 0 3.666288 8.391683 6.688361 37 1 0 0.375591 4.764124 9.314519 38 1 0 0.129920 5.471839 11.442341 39 1 0 -0.464870 6.421806 13.635114 40 1 0 1.110980 10.231555 12.420701 41 1 0 1.699915 9.271309 10.204337 42 1 0 5.297158 8.175376 4.815674 43 1 0 5.570566 6.422121 4.984053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112261 0.000000 3 F 5.953833 5.270192 0.000000 4 O 2.826488 4.942656 4.194626 0.000000 5 H 3.703295 5.101728 4.277244 0.977936 0.000000 6 N 7.602595 7.052742 3.897201 4.840788 4.145920 7 N 5.592665 6.028996 3.900144 2.769932 1.967384 8 N 5.643796 6.201097 2.868576 2.964409 2.541828 9 N 2.567461 5.643263 5.407087 4.190420 5.146711 10 N 9.355780 11.770570 12.387422 11.734194 12.703511 11 C 6.842165 6.555160 4.342337 4.042414 3.195046 12 C 6.908967 6.812638 2.884156 4.267888 3.794777 13 C 4.692573 6.144586 2.742944 2.420913 2.509733 14 C 3.351291 4.913547 2.964286 1.379839 1.912909 15 C 3.667638 3.697909 2.426223 2.479655 2.926357 16 C 3.523857 2.337929 3.592550 2.812046 3.148294 17 C 4.617845 1.340022 3.980751 4.139317 4.371340 18 C 5.543539 2.408858 3.569429 5.052775 5.326688 19 C 5.744558 3.562578 2.348675 4.833860 5.081966 20 C 5.089455 4.065924 1.350424 3.788189 4.037798 21 C 2.868373 4.858456 3.288619 2.400802 3.209483 22 C 1.744174 4.999321 4.712312 2.897176 3.853339 23 C 1.714776 5.954487 7.091466 4.492177 5.400951 24 C 2.544417 6.146480 6.716267 4.925182 5.887643 25 C 3.990229 7.182988 7.785300 6.380153 7.346530 26 C 4.704319 8.089510 9.119765 7.339833 8.292416 27 C 6.080248 9.177668 10.174715 8.674893 9.634577 28 C 6.766686 9.455644 10.072802 9.149870 10.118663 29 C 6.301423 8.704037 8.889774 8.409589 9.369492 30 C 4.984751 7.548645 7.666215 7.024844 7.983359 31 C 8.200713 10.722300 11.340056 10.581033 11.550203 32 H 7.354835 6.835014 5.306956 4.623997 3.686047 33 H 7.408493 7.280956 2.642590 4.951459 4.633566 34 H 2.936997 2.589582 4.465021 2.443225 2.779184 35 H 6.136119 2.692287 4.500850 6.010126 6.339610 36 H 3.746817 5.601277 3.116888 3.330628 4.068869 37 H 2.446053 6.533568 8.118546 5.261447 6.111881 38 H 4.425858 8.117252 9.443323 7.187471 8.107160 39 H 6.780263 9.957442 11.188825 9.467436 10.414275 40 H 7.129249 9.171141 9.043700 9.033774 9.976897 41 H 4.917606 7.102767 6.743041 6.579471 7.510886 42 H 5.280169 6.503236 2.252751 3.356008 3.545014 43 H 4.721290 6.969849 3.798685 2.592769 2.713646 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191557 6.625313 6.143146 0.000000 10 N 15.696500 14.238037 13.665321 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825897 15.431801 12 C 1.320307 2.198976 1.342515 7.193070 14.599739 13 C 3.609721 2.430431 1.454067 4.890225 12.328706 14 C 4.486776 2.878881 2.439497 3.775194 11.375811 15 C 4.932724 3.739829 3.278188 3.614382 11.002035 16 C 5.573209 4.243721 4.211432 4.033138 11.154392 17 C 6.168694 5.200775 5.147013 4.821839 11.390789 18 C 6.430733 5.864749 5.509537 5.078090 11.243676 19 C 5.634053 5.317236 4.700941 5.040556 11.475523 20 C 4.720117 4.224954 3.485168 4.550515 11.526663 21 C 5.786140 4.343546 3.762439 2.408758 9.953245 22 C 7.089322 5.400160 5.043943 1.299907 8.874803 23 C 9.189631 7.251917 7.174478 2.307117 7.768515 24 C 9.305711 7.567683 7.248333 1.377382 6.864559 25 C 10.635753 8.980243 8.574616 2.458834 5.389677 26 C 11.809475 10.034742 9.735122 3.739940 4.831830 27 C 13.046377 11.337740 10.970652 4.878389 3.509033 28 C 13.225872 11.690126 11.177759 5.072475 2.596079 29 C 12.198210 10.808191 10.191511 4.224916 3.510808 30 C 10.868745 9.434237 8.851306 2.839346 4.834512 31 C 14.589289 13.099452 12.550525 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585213 16.197261 33 H 2.150605 3.226506 2.129980 7.328410 14.507515 34 H 5.889073 4.236615 4.478617 4.134644 11.247755 35 H 7.478868 6.949318 6.586814 5.461132 10.934954 36 H 6.036508 4.890829 4.041387 2.560455 9.708413 37 H 10.047039 8.027628 8.066674 3.349925 7.732128 38 H 11.843410 9.940622 9.777989 4.093633 5.635824 39 H 13.956277 12.175487 11.873792 5.844463 3.485906 40 H 12.524043 11.290488 10.572971 4.860212 3.488903 41 H 10.093039 8.809689 8.125827 2.463777 5.654390 42 H 3.931489 3.305207 2.068721 4.940669 12.118880 43 H 4.149093 2.781709 2.084866 5.093278 12.399496 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617346 1.516418 0.000000 15 C 4.671291 4.121609 2.677688 1.553807 0.000000 16 C 5.078920 5.054107 3.893848 2.587367 1.485177 17 C 5.808361 5.750541 4.987136 3.821165 2.457697 18 C 6.371737 5.878868 5.296744 4.361470 2.818461 19 C 5.794092 4.924880 4.472264 3.852108 2.412326 20 C 4.845216 3.857231 3.147829 2.661542 1.475362 21 C 5.491021 4.794364 2.596849 1.472674 1.574181 22 C 6.620950 6.175795 3.877814 2.617459 2.674384 23 C 8.505670 8.401150 6.079048 4.784817 4.870534 24 C 8.805693 8.377614 6.027103 4.829427 4.734182 25 C 10.207649 9.648534 7.301625 6.183459 5.979943 26 C 11.287373 10.867179 8.477636 7.327530 7.201753 27 C 12.582121 12.060231 9.680643 8.578641 8.381660 28 C 12.898045 12.167763 9.858985 8.844916 8.526651 29 C 11.974368 11.100971 8.875784 7.931921 7.532298 30 C 10.607899 9.796107 7.549434 6.561443 6.196424 31 C 14.299090 13.507589 11.220251 10.243110 9.890442 32 H 1.080202 3.134259 4.461994 4.885001 5.445676 33 H 3.149835 1.080281 2.876448 4.058185 4.417588 34 H 5.159952 5.480439 4.171696 2.768436 2.226750 35 H 7.443084 6.928822 6.316726 5.341898 3.790607 36 H 5.964056 4.894536 2.761018 2.186141 2.209845 37 H 9.275508 9.323651 7.023603 5.725048 5.841751 38 H 11.207794 10.977132 8.574201 7.378761 7.371879 39 H 13.433103 12.999457 10.595694 9.473730 9.323087 40 H 12.410254 11.385752 9.264140 8.416722 7.935213 41 H 9.934286 8.985845 6.838273 5.935304 5.485122 42 H 4.143919 2.666089 1.087416 2.175393 2.895818 43 H 3.893048 3.176953 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745521 2.359607 1.341824 0.000000 20 C 2.445112 2.738404 2.363622 1.328675 0.000000 21 C 2.636849 3.726712 4.044288 3.615653 2.649894 22 C 3.096316 4.133898 4.643016 4.572935 3.880846 23 C 4.720912 5.567097 6.299810 6.603910 6.139709 24 C 4.842330 5.577552 6.000007 6.180776 5.786187 25 C 6.106187 6.669278 6.902908 7.108088 6.858676 26 C 7.185459 7.738253 8.085973 8.398549 8.166575 27 C 8.395205 8.845930 9.060630 9.374209 9.232114 28 C 8.671345 9.023240 9.011984 9.237271 9.179293 29 C 7.811024 8.135619 7.976634 8.089784 8.045876 30 C 6.495180 6.917390 6.853963 6.941747 6.802566 31 C 10.039988 10.321358 10.227118 10.456831 10.465247 32 H 5.615905 6.274318 6.965808 6.538005 5.694151 33 H 5.520061 6.125489 6.004334 4.883136 3.866465 34 H 1.082884 2.109482 3.402504 3.827954 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380942 4.358143 3.684004 2.728037 37 H 5.538272 6.326251 7.149094 7.560663 7.142146 38 H 7.237656 7.865437 8.397029 8.771744 8.476584 39 H 9.261947 9.714792 10.001709 10.371944 10.229818 40 H 8.306327 8.542857 8.202802 8.235113 8.266122 41 H 5.936929 6.333001 6.118706 6.072869 5.935509 42 H 4.305256 5.242188 5.253397 4.230485 2.932723 43 H 4.676236 5.872495 6.281185 5.509593 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096933 4.721636 3.025054 2.507419 1.400788 27 C 7.281521 5.973487 4.408038 3.778604 2.421870 28 C 7.448668 6.305939 5.209626 4.268496 2.793599 29 C 6.486131 5.516512 4.953219 3.763931 2.421398 30 C 5.124803 4.130417 3.771735 2.484810 1.400264 31 C 8.829765 7.726979 6.623920 5.706901 4.232016 32 H 6.321306 7.339928 9.052543 9.476332 10.909269 33 H 4.999054 6.449844 8.782953 8.594980 9.769443 34 H 2.969138 3.077017 4.280072 4.703078 6.054297 35 H 4.841398 5.243134 6.652513 6.263862 6.981075 36 H 1.085548 2.129266 4.483625 3.906538 4.937327 37 H 4.931064 3.482313 1.080016 2.211308 2.944221 38 H 6.291839 4.839866 2.725623 2.734128 2.161297 39 H 8.227163 6.869154 5.071902 4.655411 3.406643 40 H 6.949110 6.155193 5.896388 4.634514 3.406246 41 H 4.466451 3.729725 4.035385 2.673208 2.145416 42 H 2.752653 4.145293 6.481074 6.199354 7.341288 43 H 3.076890 4.101362 6.080541 6.111886 7.380163 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926645 13.249838 13.639911 12.770324 11.392990 33 H 11.046686 12.169640 12.156914 11.016220 9.767024 34 H 6.987771 8.268430 8.716414 7.998886 6.666683 35 H 8.113886 8.972533 8.842492 7.824512 6.827641 36 H 6.255960 7.319322 7.302886 6.216878 4.927159 37 H 2.915008 4.248630 5.283823 5.309248 4.310805 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599480 9.712777 9.737409 8.652873 7.386931 43 H 8.469107 9.681004 9.932952 9.029757 7.719454 31 32 33 34 35 31 C 0.000000 32 H 15.055168 0.000000 33 H 13.448022 4.165316 0.000000 34 H 10.114863 5.563438 6.090510 0.000000 35 H 9.972487 8.010243 6.995534 4.185516 0.000000 36 H 8.621951 6.890955 4.865847 3.979689 5.081205 37 H 6.626595 9.742624 9.760782 4.969239 7.443520 38 H 4.587935 11.772311 11.255386 6.879503 8.490186 39 H 2.672046 14.060921 13.147978 9.054607 9.897566 40 H 2.673183 13.251738 11.202820 8.614145 7.985132 41 H 4.603185 10.767606 8.885539 6.259225 6.130230 42 H 11.044850 5.193442 2.568809 4.792211 6.214302 43 H 11.292355 4.797410 3.536032 4.764027 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605430 2.255845 0.000000 39 H 8.318909 4.703384 2.462614 0.000000 40 H 6.540217 6.331031 4.957273 4.297940 0.000000 41 H 4.123403 4.781248 4.293426 4.957438 2.486198 42 H 2.492686 7.489864 8.827353 10.679817 8.921232 43 H 3.226472 6.963452 8.497832 10.548334 9.471189 41 42 43 41 H 0.000000 42 H 6.571066 0.000000 43 H 7.095856 1.782416 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): 0.3255871 0.0636694 0.0617262 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 2864.6317797899 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000052 0.000036 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1930 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2220 213. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001593 -0.000000429 0.000000071 2 9 -0.000000467 -0.000002191 0.000000472 3 9 -0.000001635 0.000001371 -0.000000215 4 8 0.000001203 0.000000693 -0.000000290 5 1 0.000001175 0.000000941 -0.000000120 6 7 -0.000000437 0.000002449 -0.000000296 7 7 0.000000494 0.000001716 -0.000000238 8 7 -0.000000010 0.000002204 -0.000000416 9 7 0.000000295 -0.000000004 -0.000000169 10 7 -0.000000293 -0.000002121 0.000000287 11 6 0.000000255 0.000002094 -0.000000451 12 6 -0.000000797 0.000002494 -0.000000449 13 6 0.000000030 0.000002011 -0.000000301 14 6 0.000000207 0.000000944 -0.000000146 15 6 -0.000000407 0.000000122 0.000000113 16 6 -0.000000376 -0.000000688 0.000000033 17 6 -0.000001029 -0.000001168 0.000000157 18 6 -0.000001854 -0.000001185 0.000000393 19 6 -0.000002486 -0.000000322 0.000000173 20 6 -0.000001593 0.000000548 0.000000032 21 6 -0.000000121 0.000000691 -0.000000085 22 6 0.000000548 0.000000021 0.000000047 23 6 0.000001729 -0.000001113 -0.000000016 24 6 0.000000836 -0.000000792 -0.000000048 25 6 0.000000648 -0.000000961 0.000000132 26 6 0.000001171 -0.000001593 0.000000370 27 6 0.000001060 -0.000001506 0.000000305 28 6 0.000000123 -0.000001581 0.000000311 29 6 -0.000000587 -0.000001207 0.000000470 30 6 -0.000000191 -0.000000640 0.000000221 31 6 0.000000043 -0.000001944 0.000000133 32 1 0.000000642 0.000001764 -0.000000320 33 1 -0.000001414 0.000002818 -0.000000394 34 1 0.000000534 -0.000000938 0.000000124 35 1 -0.000002195 -0.000001866 0.000000399 36 1 -0.000000595 0.000001086 -0.000000149 37 1 0.000002291 -0.000001347 0.000000096 38 1 0.000001986 -0.000001618 0.000000102 39 1 0.000001594 -0.000002091 0.000000171 40 1 -0.000001186 -0.000001021 0.000000197 41 1 -0.000000736 -0.000000472 0.000000080 42 1 -0.000000655 0.000002342 -0.000000342 43 1 0.000000605 0.000002488 -0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002818 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 0.000000368 RMS 0.000000090 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= -1.50D-11 DEPred=-1.40D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.63328088D-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: 0.29893 0.70107 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 -0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 -0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 -0.00000 0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 -0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 -0.00000 0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 -0.00000 0.00000 -0.00000 2.49502 R9 2.55234 0.00000 -0.00000 0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 -0.00000 0.00000 2.49668 R11 2.53699 -0.00000 -0.00000 0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 -0.00000 0.00000 2.74779 R13 2.45647 -0.00000 -0.00000 -0.00000 -0.00000 2.45647 R14 2.60287 0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 -0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 0.00000 -0.00000 0.00000 -0.00000 2.04129 R17 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 0.00000 -0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 0.00000 -0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 0.00000 0.00000 -0.00000 0.00000 2.78295 R23 2.80658 0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 -0.00000 0.00000 -0.00000 2.97477 R26 2.54359 -0.00000 -0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 -0.00000 0.00000 -0.00000 0.00000 2.75267 R29 2.53568 -0.00000 -0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 -0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 0.00000 -0.00000 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0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 -0.00000 0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.031368D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582894 5.331199 7.264146 2 9 0 -1.125998 7.964951 3.820240 3 9 0 3.877108 9.621364 3.832057 4 8 0 3.100055 5.639929 4.899417 5 1 0 3.275063 5.388971 3.970574 6 7 0 5.296556 7.400553 0.961289 7 7 0 4.416004 5.999743 2.488748 8 7 0 4.967714 7.072048 3.097027 9 7 0 2.037252 7.549113 8.475043 10 7 0 -0.334714 9.377318 15.478910 11 6 0 4.635374 6.244799 1.209153 12 6 0 5.483614 7.895699 2.170855 13 6 0 4.926132 7.189503 4.545746 14 6 0 3.519083 6.945279 5.055736 15 6 0 2.407035 8.020745 4.910698 16 6 0 1.047496 7.532800 4.565279 17 6 0 0.103320 8.392332 4.139273 18 6 0 0.339772 9.824205 4.264416 19 6 0 1.628880 10.191352 4.201999 20 6 0 2.656139 9.361248 4.347053 21 6 0 3.043507 7.598252 6.287087 22 6 0 2.260654 6.935965 7.350811 23 6 0 0.956795 5.544706 8.846192 24 6 0 1.298777 6.773329 9.341066 25 6 0 0.947366 7.316158 10.666788 26 6 0 0.338647 6.517196 11.643174 27 6 0 0.005205 7.042980 12.881096 28 6 0 0.283811 8.385919 13.160681 29 6 0 0.896959 9.192536 12.196439 30 6 0 1.225023 8.656937 10.959974 31 6 0 -0.058813 8.935572 14.445023 32 1 0 4.306265 5.565857 0.436131 33 1 0 5.967392 8.828038 2.423263 34 1 0 0.817134 6.480090 4.671921 35 1 0 -0.478070 10.459490 4.598624 36 1 0 3.666295 8.391681 6.688361 37 1 0 0.375616 4.764112 9.314528 38 1 0 0.129870 5.471855 11.442323 39 1 0 -0.464927 6.421828 13.635091 40 1 0 1.111020 10.231546 12.420709 41 1 0 1.699964 9.271294 10.204351 42 1 0 5.297158 8.175381 4.815668 43 1 0 5.570573 6.422126 4.984044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112262 0.000000 3 F 5.953836 5.270190 0.000000 4 O 2.826488 4.942658 4.194626 0.000000 5 H 3.703295 5.101726 4.277241 0.977936 0.000000 6 N 7.602599 7.052754 3.897197 4.840792 4.145925 7 N 5.592664 6.028988 3.900131 2.769931 1.967384 8 N 5.643797 6.201100 2.868572 2.964410 2.541830 9 N 2.567461 5.643249 5.407089 4.190422 5.146711 10 N 9.355781 11.770535 12.387420 11.734197 12.703511 11 C 6.842166 6.555159 4.342325 4.042415 3.195048 12 C 6.908971 6.812652 2.884159 4.267892 3.794782 13 C 4.692572 6.144588 2.742945 2.420913 2.509735 14 C 3.351291 4.913548 2.964288 1.379840 1.912909 15 C 3.667640 3.697909 2.426223 2.479655 2.926354 16 C 3.523859 2.337929 3.592550 2.812047 3.148291 17 C 4.617846 1.340022 3.980751 4.139319 4.371338 18 C 5.543539 2.408859 3.569429 5.052776 5.326685 19 C 5.744558 3.562577 2.348675 4.833860 5.081963 20 C 5.089457 4.065924 1.350424 3.788189 4.037795 21 C 2.868373 4.858454 3.288623 2.400802 3.209482 22 C 1.744174 4.999315 4.712315 2.897177 3.853339 23 C 1.714776 5.954478 7.091468 4.492178 5.400952 24 C 2.544417 6.146463 6.716269 4.925184 5.887643 25 C 3.990229 7.182965 7.785301 6.380155 7.346531 26 C 4.704320 8.089467 9.119765 7.339838 8.292420 27 C 6.080249 9.177623 10.174714 8.674898 9.634580 28 C 6.766687 9.455613 10.072801 9.149873 10.118664 29 C 6.301424 8.704024 8.889773 8.409589 9.369491 30 C 4.984751 7.548638 7.666216 7.024844 7.983357 31 C 8.200713 10.722266 11.340054 10.581035 11.550204 32 H 7.354836 6.835008 5.306941 4.623998 3.686048 33 H 7.408498 7.280978 2.642604 4.951464 4.633572 34 H 2.937000 2.589582 4.465020 2.443226 2.779180 35 H 6.136118 2.692288 4.500851 6.010126 6.339607 36 H 3.746817 5.601275 3.116895 3.330628 4.068869 37 H 2.446053 6.533560 8.118548 5.261447 6.111881 38 H 4.425859 8.117197 9.443324 7.187480 8.107167 39 H 6.780264 9.957386 11.188823 9.467442 10.414279 40 H 7.129250 9.171138 9.043699 9.033772 9.976893 41 H 4.917607 7.102779 6.743043 6.579467 7.510882 42 H 5.280167 6.503236 2.252754 3.356008 3.545015 43 H 4.721289 6.969850 3.798686 2.592769 2.713650 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191559 6.625311 6.143147 0.000000 10 N 15.696500 14.238035 13.665322 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825895 15.431799 12 C 1.320307 2.198975 1.342515 7.193074 14.599741 13 C 3.609721 2.430432 1.454067 4.890228 12.328711 14 C 4.486779 2.878878 2.439497 3.775195 11.375812 15 C 4.932728 3.739819 3.278187 3.614378 11.002026 16 C 5.573217 4.243712 4.211433 4.033130 11.154375 17 C 6.168704 5.200766 5.147015 4.821826 11.390760 18 C 6.430742 5.864740 5.509539 5.078076 11.243643 19 C 5.634058 5.317225 4.700940 5.040545 11.475498 20 C 4.720119 4.224942 3.485166 4.550511 11.526651 21 C 5.786142 4.343542 3.762439 2.408758 9.953244 22 C 7.089325 5.400158 5.043944 1.299907 8.874803 23 C 9.189635 7.251916 7.174479 2.307117 7.768516 24 C 9.305714 7.567681 7.248335 1.377382 6.864559 25 C 10.635755 8.980242 8.574618 2.458834 5.389678 26 C 11.809481 10.034745 9.735130 3.739942 4.831830 27 C 13.046381 11.337742 10.970659 4.878390 3.509033 28 C 13.225873 11.690125 11.177761 5.072475 2.596079 29 C 12.198208 10.808186 10.191508 4.224914 3.510808 30 C 10.868743 9.434231 8.851302 2.839343 4.834512 31 C 14.589289 13.099450 12.550527 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585210 16.197256 33 H 2.150605 3.226506 2.129979 7.328416 14.507520 34 H 5.889080 4.236608 4.478618 4.134638 11.247741 35 H 7.478878 6.949308 6.586815 5.461113 10.934911 36 H 6.036509 4.890826 4.041386 2.560456 9.708414 37 H 10.047043 8.027627 8.066675 3.349925 7.732130 38 H 11.843420 9.940630 9.778002 4.093636 5.635824 39 H 13.956283 12.175492 11.873802 5.844465 3.485906 40 H 12.524038 11.290479 10.572964 4.860209 3.488904 41 H 10.093034 8.809679 8.125819 2.463773 5.654390 42 H 3.931488 3.305206 2.068721 4.940670 12.118884 43 H 4.149091 2.781715 2.084867 5.093283 12.399507 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066077 3.617350 1.516418 0.000000 15 C 4.671287 4.121615 2.677687 1.553806 0.000000 16 C 5.078917 5.054117 3.893848 2.587367 1.485177 17 C 5.808358 5.750554 4.987137 3.821165 2.457697 18 C 6.371733 5.878881 5.296744 4.361470 2.818461 19 C 5.794085 4.924890 4.472263 3.852107 2.412326 20 C 4.845209 3.857238 3.147828 2.661543 1.475363 21 C 5.491019 4.794367 2.596848 1.472674 1.574180 22 C 6.620949 6.175799 3.877814 2.617460 2.674383 23 C 8.505672 8.401154 6.079049 4.784818 4.870532 24 C 8.805693 8.377618 6.027105 4.829428 4.734178 25 C 10.207648 9.648538 7.301629 6.183460 5.979937 26 C 11.287376 10.867188 8.477647 7.327534 7.201744 27 C 12.582123 12.060238 9.680654 8.578644 8.381650 28 C 12.898044 12.167766 9.858989 8.844917 8.526644 29 C 11.974363 11.100970 8.875781 7.931919 7.532294 30 C 10.607894 9.796106 7.549430 6.561441 6.196421 31 C 14.299088 13.507591 11.220255 10.243110 9.890433 32 H 1.080202 3.134259 4.461995 4.884999 5.445668 33 H 3.149835 1.080281 2.876447 4.058191 4.417600 34 H 5.159950 5.480448 4.171696 2.768436 2.226750 35 H 7.443081 6.928835 6.316725 5.341897 3.790606 36 H 5.964054 4.894538 2.761018 2.186141 2.209845 37 H 9.275509 9.323654 7.023603 5.725048 5.841750 38 H 11.207800 10.977145 8.574219 7.378769 7.371869 39 H 13.433106 12.999467 10.595709 9.473735 9.323075 40 H 12.410246 11.385748 9.264132 8.416718 7.935210 41 H 9.934279 8.985840 6.838262 5.935299 5.485123 42 H 4.143919 2.666088 1.087416 2.175393 2.895816 43 H 3.893051 3.176949 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636848 3.726710 4.044286 3.615651 2.649894 22 C 3.096313 4.133893 4.643011 4.572931 3.880846 23 C 4.720907 5.567089 6.299802 6.603904 6.139708 24 C 4.842322 5.577538 5.999992 6.180765 5.786183 25 C 6.106175 6.669259 6.902886 7.108073 6.858669 26 C 7.185438 7.738219 8.085937 8.398524 8.166564 27 C 8.395184 8.845894 9.060592 9.374182 9.232102 28 C 8.671330 9.023215 9.011955 9.237250 9.179283 29 C 7.811018 8.135608 7.976619 8.089772 8.045871 30 C 6.495177 6.917383 6.853953 6.941740 6.802563 31 C 10.039972 10.321331 10.227086 10.456808 10.465236 32 H 5.615898 6.274311 6.965799 6.537994 5.694139 33 H 5.520076 6.125510 6.004356 4.883156 3.866481 34 H 1.082884 2.109482 3.402505 3.827953 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380940 4.358140 3.684002 2.728039 37 H 5.538269 6.326245 7.149087 7.560658 7.142146 38 H 7.237629 7.865394 8.396985 8.771715 8.476572 39 H 9.261920 9.714749 10.001662 10.371912 10.229804 40 H 8.306325 8.542853 8.202796 8.235107 8.266119 41 H 5.936936 6.333010 6.118714 6.072873 5.935511 42 H 4.305256 5.242187 5.253396 4.230484 2.932722 43 H 4.676236 5.872496 6.281185 5.509592 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096935 4.721637 3.025053 2.507420 1.400788 27 C 7.281522 5.973488 4.408038 3.778605 2.421870 28 C 7.448667 6.305939 5.209627 4.268497 2.793599 29 C 6.486128 5.516511 4.953221 3.763931 2.421398 30 C 5.124800 4.130416 3.771737 2.484810 1.400264 31 C 8.829765 7.726979 6.623922 5.706902 4.232016 32 H 6.321303 7.339926 9.052543 9.476331 10.909267 33 H 4.999060 6.449850 8.782959 8.594986 9.769449 34 H 2.969138 3.077015 4.280069 4.703071 6.054287 35 H 4.841394 5.243126 6.652501 6.263842 6.981047 36 H 1.085548 2.129266 4.483625 3.906539 4.937328 37 H 4.931064 3.482312 1.080016 2.211308 2.944222 38 H 6.291844 4.839869 2.725620 2.734129 2.161298 39 H 8.227165 6.869156 5.071902 4.655412 3.406643 40 H 6.949105 6.155191 5.896391 4.634514 3.406246 41 H 4.466445 3.729722 4.035388 2.673208 2.145416 42 H 2.752651 4.145293 6.481074 6.199356 7.341291 43 H 3.076890 4.101363 6.080543 6.111892 7.380171 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926645 13.249837 13.639907 12.770318 11.392985 33 H 11.046697 12.169649 12.156920 11.016221 9.767024 34 H 6.987753 8.268411 8.716402 7.998882 6.666681 35 H 8.113840 8.972483 8.842453 7.824492 6.827627 36 H 6.255966 7.319327 7.302887 6.216874 4.927154 37 H 2.915006 4.248630 5.283826 5.309252 4.310809 38 H 1.084743 2.134020 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599490 9.712786 9.737413 8.652868 7.386925 43 H 8.469126 9.681024 9.932962 9.029756 7.719451 31 32 33 34 35 31 C 0.000000 32 H 15.055164 0.000000 33 H 13.448027 4.165316 0.000000 34 H 10.114850 5.563432 6.090523 0.000000 35 H 9.972446 8.010234 6.995557 4.185516 0.000000 36 H 8.621952 6.890952 4.865851 3.979689 5.081200 37 H 6.626597 9.742624 9.760787 4.969237 7.443511 38 H 4.587935 11.772314 11.255401 6.879478 8.490131 39 H 2.672046 14.060921 13.147990 9.054584 9.897506 40 H 2.673183 13.251730 11.202816 8.614145 7.985122 41 H 4.603185 10.767599 8.885535 6.259232 6.130238 42 H 11.044853 5.193441 2.568808 4.792210 6.214299 43 H 11.292366 4.797414 3.536025 4.764028 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605440 2.255838 0.000000 39 H 8.318917 4.703382 2.462613 0.000000 40 H 6.540210 6.331036 4.957273 4.297940 0.000000 41 H 4.123392 4.781253 4.293427 4.957438 2.486198 42 H 2.492684 7.489864 8.827370 10.679830 8.921222 43 H 3.226471 6.963453 8.497861 10.548359 9.471181 41 42 43 41 H 0.000000 42 H 6.571052 0.000000 43 H 7.095842 1.782416 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): 0.3255876 0.0636695 0.0617263 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 2864.6322010350 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000036 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2280. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2775 148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2280. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2418 1995. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001631 -0.000000430 -0.000000050 2 9 -0.000000717 -0.000002233 0.000000368 3 9 -0.000001888 0.000001321 -0.000000076 4 8 0.000001130 0.000000757 -0.000000168 5 1 0.000001230 0.000000894 -0.000000235 6 7 -0.000000583 0.000002441 -0.000000421 7 7 0.000000654 0.000001777 -0.000000369 8 7 -0.000000115 0.000002085 -0.000000337 9 7 0.000000189 -0.000000209 0.000000085 10 7 -0.000000258 -0.000002095 0.000000402 11 6 0.000000274 0.000001939 -0.000000267 12 6 -0.000000782 0.000002581 -0.000000350 13 6 0.000000005 0.000002054 -0.000000342 14 6 0.000000260 0.000001125 -0.000000195 15 6 -0.000000614 0.000000257 -0.000000124 16 6 -0.000000173 -0.000000696 0.000000177 17 6 -0.000000826 -0.000001429 0.000000324 18 6 -0.000001909 -0.000001220 0.000000266 19 6 -0.000002004 -0.000000224 0.000000144 20 6 -0.000001538 0.000000399 0.000000018 21 6 -0.000000082 0.000000637 -0.000000067 22 6 0.000000531 0.000000056 -0.000000066 23 6 0.000001681 -0.000000854 0.000000092 24 6 0.000000858 -0.000000682 0.000000112 25 6 0.000000635 -0.000001016 0.000000125 26 6 0.000001367 -0.000001441 0.000000105 27 6 0.000001113 -0.000001764 0.000000238 28 6 0.000000166 -0.000001558 0.000000282 29 6 -0.000000531 -0.000001103 0.000000191 30 6 -0.000000315 -0.000000887 0.000000134 31 6 -0.000000068 -0.000001888 0.000000251 32 1 0.000000692 0.000001775 -0.000000338 33 1 -0.000001409 0.000002897 -0.000000402 34 1 0.000000521 -0.000000840 0.000000109 35 1 -0.000002359 -0.000001739 0.000000438 36 1 -0.000000598 0.000001078 -0.000000148 37 1 0.000002282 -0.000001371 0.000000100 38 1 0.000002047 -0.000001624 0.000000173 39 1 0.000001634 -0.000002140 0.000000279 40 1 -0.000001243 -0.000000952 0.000000219 41 1 -0.000000831 -0.000000448 0.000000123 42 1 -0.000000657 0.000002286 -0.000000348 43 1 0.000000600 0.000002484 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002897 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 0.000000141 RMS 0.000000034 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= 4.64D-11 DEPred=-4.03D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-2.38481023D-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: 0.71267 0.28733 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 -0.00000 0.00000 0.00000 3.29601 R2 3.24046 0.00000 0.00000 -0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60752 -0.00000 -0.00000 0.00000 -0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 -0.00000 -0.00000 0.00000 -0.00000 2.74779 R13 2.45647 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-0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 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=-4.660636D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582888 5.331202 7.264144 2 9 0 -1.125997 7.964954 3.820234 3 9 0 3.877111 9.621364 3.832060 4 8 0 3.100053 5.639930 4.899417 5 1 0 3.275063 5.388970 3.970574 6 7 0 5.296556 7.400551 0.961290 7 7 0 4.416008 5.999740 2.488750 8 7 0 4.967715 7.072046 3.097028 9 7 0 2.037250 7.549114 8.475043 10 7 0 -0.334709 9.377314 15.478913 11 6 0 4.635377 6.244795 1.209155 12 6 0 5.483612 7.895698 2.170856 13 6 0 4.926132 7.189502 4.545747 14 6 0 3.519081 6.945279 5.055737 15 6 0 2.407035 8.020747 4.910697 16 6 0 1.047496 7.532803 4.565276 17 6 0 0.103321 8.392335 4.139269 18 6 0 0.339774 9.824208 4.264412 19 6 0 1.628882 10.191354 4.201997 20 6 0 2.656140 9.361249 4.347053 21 6 0 3.043505 7.598252 6.287087 22 6 0 2.260651 6.935967 7.350810 23 6 0 0.956790 5.544708 8.846191 24 6 0 1.298775 6.773330 9.341065 25 6 0 0.947365 7.316158 10.666788 26 6 0 0.338655 6.517193 11.643177 27 6 0 0.005214 7.042976 12.881100 28 6 0 0.283813 8.385918 13.160683 29 6 0 0.896953 9.192537 12.196438 30 6 0 1.225015 8.656939 10.959972 31 6 0 -0.058810 8.935569 14.445025 32 1 0 4.306270 5.565852 0.436133 33 1 0 5.967388 8.828038 2.423264 34 1 0 0.817133 6.480093 4.671919 35 1 0 -0.478068 10.459493 4.598617 36 1 0 3.666293 8.391681 6.688361 37 1 0 0.375608 4.764115 9.314525 38 1 0 0.129884 5.471851 11.442328 39 1 0 -0.464912 6.421822 13.635097 40 1 0 1.111009 10.231549 12.420706 41 1 0 1.699951 9.271298 10.204347 42 1 0 5.297158 8.175379 4.815670 43 1 0 5.570571 6.422124 4.984045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112261 0.000000 3 F 5.953835 5.270191 0.000000 4 O 2.826488 4.942658 4.194626 0.000000 5 H 3.703295 5.101727 4.277242 0.977936 0.000000 6 N 7.602598 7.052751 3.897198 4.840791 4.145923 7 N 5.592665 6.028991 3.900135 2.769931 1.967384 8 N 5.643797 6.201099 2.868573 2.964409 2.541829 9 N 2.567461 5.643253 5.407088 4.190421 5.146711 10 N 9.355781 11.770543 12.387420 11.734196 12.703511 11 C 6.842166 6.555159 4.342328 4.042415 3.195048 12 C 6.908970 6.812648 2.884158 4.267890 3.794780 13 C 4.692573 6.144587 2.742945 2.420913 2.509734 14 C 3.351291 4.913548 2.964287 1.379840 1.912909 15 C 3.667639 3.697909 2.426223 2.479655 2.926354 16 C 3.523858 2.337929 3.592550 2.812046 3.148292 17 C 4.617845 1.340022 3.980751 4.139319 4.371339 18 C 5.543539 2.408859 3.569429 5.052776 5.326686 19 C 5.744558 3.562577 2.348675 4.833860 5.081964 20 C 5.089456 4.065924 1.350424 3.788189 4.037796 21 C 2.868373 4.858454 3.288622 2.400802 3.209482 22 C 1.744174 4.999317 4.712314 2.897177 3.853339 23 C 1.714776 5.954480 7.091467 4.492178 5.400952 24 C 2.544417 6.146467 6.716268 4.925184 5.887643 25 C 3.990229 7.182971 7.785300 6.380155 7.346530 26 C 4.704319 8.089478 9.119764 7.339837 8.292419 27 C 6.080249 9.177634 10.174714 8.674896 9.634579 28 C 6.766687 9.455620 10.072801 9.149872 10.118664 29 C 6.301424 8.704027 8.889773 8.409589 9.369491 30 C 4.984751 7.548639 7.666216 7.024844 7.983357 31 C 8.200713 10.722275 11.340054 10.581034 11.550203 32 H 7.354836 6.835010 5.306945 4.623998 3.686048 33 H 7.408497 7.280971 2.642599 4.951462 4.633570 34 H 2.936999 2.589582 4.465021 2.443225 2.779181 35 H 6.136117 2.692288 4.500850 6.010126 6.339608 36 H 3.746817 5.601276 3.116893 3.330628 4.068869 37 H 2.446053 6.533561 8.118547 5.261447 6.111881 38 H 4.425859 8.117211 9.443323 7.187478 8.107165 39 H 6.780264 9.957400 11.188823 9.467440 10.414278 40 H 7.129250 9.171137 9.043699 9.033772 9.976894 41 H 4.917607 7.102775 6.743042 6.579468 7.510883 42 H 5.280168 6.503236 2.252753 3.356008 3.545015 43 H 4.721290 6.969850 3.798686 2.592769 2.713649 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191558 6.625311 6.143147 0.000000 10 N 15.696500 14.238035 13.665322 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431799 12 C 1.320307 2.198975 1.342515 7.193073 14.599740 13 C 3.609721 2.430432 1.454067 4.890227 12.328710 14 C 4.486778 2.878879 2.439497 3.775195 11.375812 15 C 4.932727 3.739822 3.278187 3.614379 11.002028 16 C 5.573214 4.243715 4.211433 4.033132 11.154379 17 C 6.168701 5.200768 5.147014 4.821830 11.390767 18 C 6.430739 5.864743 5.509538 5.078080 11.243651 19 C 5.634057 5.317228 4.700941 5.040548 11.475504 20 C 4.720119 4.224945 3.485167 4.550512 11.526654 21 C 5.786141 4.343543 3.762439 2.408758 9.953244 22 C 7.089324 5.400159 5.043944 1.299907 8.874803 23 C 9.189634 7.251917 7.174479 2.307117 7.768516 24 C 9.305713 7.567682 7.248334 1.377382 6.864559 25 C 10.635755 8.980242 8.574618 2.458834 5.389677 26 C 11.809480 10.034745 9.735128 3.739941 4.831830 27 C 13.046380 11.337742 10.970657 4.878390 3.509033 28 C 13.225873 11.690125 11.177761 5.072475 2.596079 29 C 12.198208 10.808188 10.191509 4.224915 3.510808 30 C 10.868744 9.434233 8.851303 2.839344 4.834512 31 C 14.589289 13.099451 12.550526 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585211 16.197258 33 H 2.150605 3.226506 2.129980 7.328414 14.507519 34 H 5.889078 4.236610 4.478618 4.134640 11.247744 35 H 7.478875 6.949311 6.586814 5.461118 10.934921 36 H 6.036508 4.890827 4.041386 2.560456 9.708414 37 H 10.047042 8.027627 8.066675 3.349925 7.732130 38 H 11.843418 9.940628 9.777999 4.093635 5.635824 39 H 13.956282 12.175491 11.873799 5.844464 3.485906 40 H 12.524039 11.290482 10.572966 4.860210 3.488903 41 H 10.093035 8.809682 8.125821 2.463774 5.654390 42 H 3.931489 3.305207 2.068721 4.940670 12.118883 43 H 4.149092 2.781713 2.084866 5.093282 12.399505 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617349 1.516418 0.000000 15 C 4.671288 4.121613 2.677687 1.553806 0.000000 16 C 5.078918 5.054114 3.893848 2.587367 1.485177 17 C 5.808359 5.750550 4.987137 3.821165 2.457697 18 C 6.371734 5.878876 5.296744 4.361470 2.818461 19 C 5.794087 4.924887 4.472263 3.852107 2.412326 20 C 4.845211 3.857235 3.147829 2.661542 1.475362 21 C 5.491020 4.794366 2.596848 1.472674 1.574181 22 C 6.620950 6.175798 3.877814 2.617460 2.674384 23 C 8.505671 8.401152 6.079049 4.784818 4.870532 24 C 8.805693 8.377617 6.027105 4.829428 4.734179 25 C 10.207648 9.648537 7.301628 6.183460 5.979939 26 C 11.287376 10.867185 8.477644 7.327533 7.201747 27 C 12.582123 12.060236 9.680651 8.578643 8.381653 28 C 12.898044 12.167765 9.858988 8.844917 8.526646 29 C 11.974364 11.100970 8.875782 7.931920 7.532295 30 C 10.607895 9.796106 7.549431 6.561441 6.196421 31 C 14.299089 13.507590 11.220254 10.243110 9.890435 32 H 1.080202 3.134259 4.461995 4.885000 5.445670 33 H 3.149835 1.080281 2.876447 4.058189 4.417596 34 H 5.159950 5.480445 4.171696 2.768436 2.226750 35 H 7.443082 6.928831 6.316725 5.341897 3.790606 36 H 5.964054 4.894537 2.761018 2.186141 2.209845 37 H 9.275509 9.323653 7.023603 5.725048 5.841750 38 H 11.207799 10.977141 8.574214 7.378767 7.371871 39 H 13.433106 12.999464 10.595705 9.473734 9.323078 40 H 12.410248 11.385749 9.264134 8.416719 7.935210 41 H 9.934281 8.985841 6.838265 5.935300 5.485123 42 H 4.143919 2.666088 1.087416 2.175393 2.895817 43 H 3.893050 3.176951 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359607 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636848 3.726711 4.044286 3.615652 2.649894 22 C 3.096314 4.133894 4.643012 4.572932 3.880846 23 C 4.720908 5.567091 6.299803 6.603905 6.139708 24 C 4.842324 5.577542 5.999996 6.180768 5.786184 25 C 6.106178 6.669263 6.902891 7.108076 6.858671 26 C 7.185443 7.738228 8.085946 8.398530 8.166567 27 C 8.395189 8.845903 9.060601 9.374189 9.232105 28 C 8.671334 9.023221 9.011962 9.237255 9.179285 29 C 7.811019 8.135610 7.976622 8.089775 8.045872 30 C 6.495177 6.917384 6.853955 6.941741 6.802564 31 C 10.039976 10.321337 10.227094 10.456813 10.465238 32 H 5.615900 6.274313 6.965802 6.537997 5.694142 33 H 5.520071 6.125503 6.004349 4.883150 3.866476 34 H 1.082884 2.109482 3.402504 3.827953 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380941 4.358141 3.684003 2.728038 37 H 5.538269 6.326246 7.149088 7.560659 7.142145 38 H 7.237636 7.865406 8.396996 8.771722 8.476575 39 H 9.261927 9.714760 10.001674 10.371920 10.229807 40 H 8.306325 8.542853 8.202797 8.235107 8.266119 41 H 5.936934 6.333007 6.118711 6.072871 5.935510 42 H 4.305256 5.242188 5.253396 4.230484 2.932723 43 H 4.676236 5.872495 6.281185 5.509592 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096934 4.721637 3.025054 2.507420 1.400788 27 C 7.281522 5.973488 4.408038 3.778605 2.421870 28 C 7.448667 6.305939 5.209627 4.268497 2.793599 29 C 6.486129 5.516511 4.953221 3.763931 2.421398 30 C 5.124801 4.130416 3.771736 2.484810 1.400264 31 C 8.829765 7.726979 6.623921 5.706901 4.232016 32 H 6.321304 7.339927 9.052543 9.476331 10.909268 33 H 4.999058 6.449848 8.782957 8.594984 9.769447 34 H 2.969138 3.077016 4.280070 4.703073 6.054290 35 H 4.841395 5.243128 6.652504 6.263847 6.981054 36 H 1.085548 2.129266 4.483625 3.906539 4.937328 37 H 4.931064 3.482313 1.080016 2.211308 2.944222 38 H 6.291843 4.839868 2.725621 2.734129 2.161298 39 H 8.227164 6.869156 5.071902 4.655411 3.406643 40 H 6.949106 6.155192 5.896390 4.634514 3.406246 41 H 4.466447 3.729723 4.035387 2.673208 2.145416 42 H 2.752652 4.145293 6.481074 6.199356 7.341290 43 H 3.076891 4.101363 6.080543 6.111891 7.380169 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722482 2.455987 1.438417 2.456758 3.724438 32 H 11.926645 13.249837 13.639908 12.770320 11.392986 33 H 11.046693 12.169647 12.156918 11.016220 9.767024 34 H 6.987758 8.268416 8.716405 7.998883 6.666682 35 H 8.113851 8.972495 8.842463 7.824496 6.827630 36 H 6.255964 7.319325 7.302887 6.216875 4.927155 37 H 2.915007 4.248630 5.283825 5.309251 4.310807 38 H 1.084743 2.134020 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599488 9.712784 9.737412 8.652870 7.386927 43 H 8.469122 9.681019 9.932960 9.029757 7.719453 31 32 33 34 35 31 C 0.000000 32 H 15.055165 0.000000 33 H 13.448025 4.165316 0.000000 34 H 10.114853 5.563434 6.090519 0.000000 35 H 9.972456 8.010237 6.995549 4.185516 0.000000 36 H 8.621952 6.890953 4.865850 3.979689 5.081201 37 H 6.626596 9.742625 9.760786 4.969237 7.443512 38 H 4.587935 11.772314 11.255397 6.879485 8.490145 39 H 2.672045 14.060922 13.147987 9.054590 9.897521 40 H 2.673183 13.251732 11.202817 8.614145 7.985124 41 H 4.603185 10.767601 8.885536 6.259230 6.130235 42 H 11.044852 5.193441 2.568809 4.792211 6.214300 43 H 11.292364 4.797413 3.536027 4.764027 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605438 2.255840 0.000000 39 H 8.318915 4.703382 2.462613 0.000000 40 H 6.540212 6.331035 4.957273 4.297940 0.000000 41 H 4.123395 4.781251 4.293427 4.957438 2.486198 42 H 2.492685 7.489864 8.827366 10.679827 8.921225 43 H 3.226472 6.963454 8.497853 10.548353 9.471184 41 42 43 41 H 0.000000 42 H 6.571056 0.000000 43 H 7.095847 1.782416 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): 0.3255875 0.0636695 0.0617263 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 2864.6321121942 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1772. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1856 1234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 617. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3246 1792. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 2 cycles NFock= 2 Conv=0.95D-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 0.000001672 -0.000000478 -0.000000068 2 9 -0.000000818 -0.000002245 0.000000357 3 9 -0.000001997 0.000001298 -0.000000071 4 8 0.000001160 0.000000737 -0.000000187 5 1 0.000001212 0.000000885 -0.000000227 6 7 -0.000000561 0.000002416 -0.000000458 7 7 0.000000597 0.000001875 -0.000000391 8 7 -0.000000132 0.000002012 -0.000000342 9 7 0.000000084 -0.000000207 0.000000139 10 7 -0.000000301 -0.000002052 0.000000447 11 6 0.000000237 0.000001942 -0.000000229 12 6 -0.000000717 0.000002561 -0.000000317 13 6 0.000000014 0.000002063 -0.000000321 14 6 0.000000223 0.000001172 -0.000000226 15 6 -0.000000655 0.000000333 -0.000000151 16 6 -0.000000087 -0.000000699 0.000000200 17 6 -0.000000734 -0.000001578 0.000000370 18 6 -0.000001910 -0.000001084 0.000000249 19 6 -0.000001876 -0.000000315 0.000000159 20 6 -0.000001509 0.000000402 -0.000000020 21 6 -0.000000063 0.000000662 -0.000000111 22 6 0.000000546 0.000000039 -0.000000071 23 6 0.000001707 -0.000000814 0.000000135 24 6 0.000000864 -0.000000639 0.000000140 25 6 0.000000650 -0.000001016 0.000000096 26 6 0.000001340 -0.000001407 0.000000062 27 6 0.000001056 -0.000001691 0.000000227 28 6 0.000000141 -0.000001497 0.000000375 29 6 -0.000000505 -0.000001163 0.000000257 30 6 -0.000000270 -0.000000945 0.000000157 31 6 0.000000010 -0.000001997 0.000000048 32 1 0.000000674 0.000001790 -0.000000337 33 1 -0.000001379 0.000002893 -0.000000399 34 1 0.000000512 -0.000000807 0.000000097 35 1 -0.000002405 -0.000001720 0.000000472 36 1 -0.000000604 0.000001055 -0.000000135 37 1 0.000002290 -0.000001378 0.000000096 38 1 0.000002000 -0.000001606 0.000000160 39 1 0.000001584 -0.000002125 0.000000246 40 1 -0.000001198 -0.000000978 0.000000226 41 1 -0.000000784 -0.000000467 0.000000157 42 1 -0.000000666 0.000002273 -0.000000352 43 1 0.000000601 0.000002496 -0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002893 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 0.000000251 RMS 0.000000064 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= -2.91D-11 DEPred=-4.66D-12 R= 6.24D+00 Trust test= 6.24D+00 RLast= 2.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-7.29045324D-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= 2.24700277D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 -0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 -0.00000 0.00000 -0.00000 -0.00000 2.60287 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 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2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27676 A8 1.95007 0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 -0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 -0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90259 A18 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 -0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01183 A23 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00599 D96 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12769 0.00000 0.00000 0.00001 0.00001 3.12770 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 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 0.000042 0.000004 NO Predicted change in Energy=-3.474963D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582937 5.331184 7.264159 2 9 0 -1.126007 7.964923 3.820286 3 9 0 3.877088 9.621360 3.832036 4 8 0 3.100074 5.639926 4.899419 5 1 0 3.275069 5.388972 3.970572 6 7 0 5.296551 7.400563 0.961277 7 7 0 4.415984 5.999764 2.488736 8 7 0 4.967711 7.072059 3.097016 9 7 0 2.037263 7.549111 8.475044 10 7 0 -0.334751 9.377337 15.478888 11 6 0 4.635354 6.244818 1.209141 12 6 0 5.483619 7.895705 2.170844 13 6 0 4.926137 7.189513 4.545735 14 6 0 3.519093 6.945279 5.055735 15 6 0 2.407038 8.020738 4.910704 16 6 0 1.047498 7.532785 4.565299 17 6 0 0.103312 8.392311 4.139305 18 6 0 0.339758 9.824187 4.264443 19 6 0 1.628863 10.191338 4.202011 20 6 0 2.656129 9.361240 4.347052 21 6 0 3.043522 7.598250 6.287088 22 6 0 2.260677 6.935959 7.350816 23 6 0 0.956831 5.544693 8.846202 24 6 0 1.298795 6.773324 9.341069 25 6 0 0.947371 7.316158 10.666786 26 6 0 0.338593 6.517215 11.643150 27 6 0 0.005141 7.043004 12.881067 28 6 0 0.283796 8.385929 13.160670 29 6 0 0.897002 9.192527 12.196449 30 6 0 1.225076 8.656923 10.959988 31 6 0 -0.058840 8.935587 14.445006 32 1 0 4.306233 5.565883 0.436119 33 1 0 5.967411 8.828036 2.423253 34 1 0 0.817144 6.480074 4.671944 35 1 0 -0.478083 10.459467 4.598662 36 1 0 3.666308 8.391682 6.688359 37 1 0 0.375665 4.764092 9.314541 38 1 0 0.129772 5.471885 11.442285 39 1 0 -0.465039 6.421866 13.635044 40 1 0 1.111101 10.231527 12.420731 41 1 0 1.700061 9.271267 10.204382 42 1 0 5.297157 8.175394 4.815655 43 1 0 5.570587 6.422141 4.984029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112262 0.000000 3 F 5.953840 5.270188 0.000000 4 O 2.826485 4.942661 4.194624 0.000000 5 H 3.703291 5.101723 4.277233 0.977936 0.000000 6 N 7.602603 7.052779 3.897187 4.840797 4.145931 7 N 5.592657 6.028976 3.900105 2.769927 1.967382 8 N 5.643795 6.201107 2.868562 2.964411 2.541834 9 N 2.567461 5.643222 5.407097 4.190423 5.146710 10 N 9.355782 11.770472 12.387425 11.734199 12.703511 11 C 6.842164 6.555160 4.342301 4.042416 3.195051 12 C 6.908975 6.812680 2.884161 4.267897 3.794789 13 C 4.692569 6.144591 2.742945 2.420913 2.509739 14 C 3.351289 4.913549 2.964289 1.379840 1.912908 15 C 3.667642 3.697910 2.426224 2.479656 2.926349 16 C 3.523860 2.337929 3.592548 2.812049 3.148286 17 C 4.617846 1.340022 3.980749 4.139321 4.371334 18 C 5.543542 2.408859 3.569428 5.052779 5.326681 19 C 5.744559 3.562576 2.348674 4.833859 5.081956 20 C 5.089460 4.065924 1.350424 3.788189 4.037789 21 C 2.868373 4.858450 3.288630 2.400803 3.209481 22 C 1.744174 4.999304 4.712322 2.897177 3.853337 23 C 1.714776 5.954458 7.091472 4.492177 5.400948 24 C 2.544417 6.146432 6.716275 4.925185 5.887642 25 C 3.990230 7.182921 7.785307 6.380156 7.346529 26 C 4.704320 8.089383 9.119768 7.339844 8.292422 27 C 6.080249 9.177538 10.174717 8.674903 9.634582 28 C 6.766689 9.455557 10.072807 9.149875 10.118664 29 C 6.301426 8.704005 8.889782 8.409587 9.369487 30 C 4.984753 7.548629 7.666226 7.024841 7.983352 31 C 8.200714 10.722206 11.340059 10.581037 11.550203 32 H 7.354831 6.834999 5.306911 4.623997 3.686049 33 H 7.408506 7.281020 2.642628 4.951471 4.633580 34 H 2.936999 2.589582 4.465018 2.443228 2.779176 35 H 6.136119 2.692290 4.500850 6.010128 6.339603 36 H 3.746816 5.601272 3.116908 3.330629 4.068870 37 H 2.446051 6.533543 8.118552 5.261444 6.111876 38 H 4.425859 8.117087 9.443327 7.187491 8.107174 39 H 6.780264 9.957278 11.188825 9.467450 10.414283 40 H 7.129252 9.171140 9.043709 9.033767 9.976887 41 H 4.917609 7.102808 6.743056 6.579460 7.510875 42 H 5.280164 6.503237 2.252758 3.356008 3.545018 43 H 4.721284 6.969853 3.798687 2.592769 2.713657 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191563 6.625305 6.143150 0.000000 10 N 15.696503 14.238031 13.665327 7.617263 0.000000 11 C 1.354387 1.321188 2.087788 7.825892 15.431795 12 C 1.320307 2.198975 1.342515 7.193082 14.599750 13 C 3.609721 2.430433 1.454067 4.890232 12.328720 14 C 4.486783 2.878870 2.439497 3.775196 11.375814 15 C 4.932735 3.739803 3.278186 3.614372 11.002013 16 C 5.573231 4.243697 4.211436 4.033114 11.154345 17 C 6.168724 5.200750 5.147019 4.821804 11.390712 18 C 6.430759 5.864722 5.509541 5.078055 11.243594 19 C 5.634067 5.317203 4.700938 5.040532 11.475467 20 C 4.720123 4.224920 3.485162 4.550508 11.526638 21 C 5.786146 4.343534 3.762438 2.408759 9.953244 22 C 7.089330 5.400151 5.043944 1.299907 8.874803 23 C 9.189639 7.251910 7.174479 2.307116 7.768517 24 C 9.305718 7.567676 7.248337 1.377382 6.864560 25 C 10.635760 8.980237 8.574621 2.458834 5.389678 26 C 11.809490 10.034748 9.735142 3.739945 4.831830 27 C 13.046389 11.337744 10.970670 4.878392 3.509033 28 C 13.225877 11.690121 11.177765 5.072475 2.596079 29 C 12.198207 10.808176 10.191504 4.224911 3.510808 30 C 10.868743 9.434220 8.851297 2.839339 4.834512 31 C 14.589292 13.099446 12.550531 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585204 16.197247 33 H 2.150605 3.226505 2.129979 7.328430 14.507536 34 H 5.889095 4.236596 4.478622 4.134622 11.247712 35 H 7.478895 6.949290 6.586816 5.461087 10.934846 36 H 6.036512 4.890820 4.041386 2.560460 9.708418 37 H 10.047045 8.027620 8.066673 3.349925 7.732133 38 H 11.843434 9.940639 9.778023 4.093643 5.635822 39 H 13.956294 12.175497 11.873819 5.844468 3.485906 40 H 12.524034 11.290465 10.572954 4.860204 3.488904 41 H 10.093030 8.809662 8.125805 2.463764 5.654390 42 H 3.931487 3.305206 2.068721 4.940674 12.118894 43 H 4.149089 2.781725 2.084867 5.093291 12.399526 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539606 0.000000 14 C 4.066075 3.617356 1.516418 0.000000 15 C 4.671279 4.121628 2.677685 1.553806 0.000000 16 C 5.078913 5.054136 3.893849 2.587367 1.485177 17 C 5.808355 5.750579 4.987139 3.821165 2.457697 18 C 6.371726 5.878903 5.296745 4.361470 2.818461 19 C 5.794072 4.924907 4.472261 3.852105 2.412324 20 C 4.845194 3.857250 3.147826 2.661542 1.475363 21 C 5.491016 4.794374 2.596848 1.472674 1.574180 22 C 6.620947 6.175806 3.877815 2.617460 2.674381 23 C 8.505669 8.401159 6.079049 4.784816 4.870529 24 C 8.805691 8.377626 6.027110 4.829429 4.734172 25 C 10.207645 9.648546 7.301635 6.183461 5.979928 26 C 11.287377 10.867203 8.477667 7.327541 7.201728 27 C 12.582123 12.060253 9.680673 8.578650 8.381633 28 C 12.898040 12.167775 9.858998 8.844919 8.526632 29 C 11.974356 11.100971 8.875777 7.931916 7.532290 30 C 10.607887 9.796106 7.549423 6.561437 6.196419 31 C 14.299084 13.507600 11.220264 10.243112 9.890421 32 H 1.080202 3.134259 4.461995 4.884994 5.445655 33 H 3.149835 1.080281 2.876446 4.058201 4.417623 34 H 5.159949 5.480465 4.171698 2.768436 2.226750 35 H 7.443074 6.928858 6.316724 5.341895 3.790606 36 H 5.964051 4.894543 2.761017 2.186142 2.209846 37 H 9.275506 9.323658 7.023602 5.725046 5.841747 38 H 11.207807 10.977167 8.574250 7.378781 7.371849 39 H 13.433109 12.999485 10.595735 9.473744 9.323054 40 H 12.410236 11.385744 9.264120 8.416711 7.935210 41 H 9.934268 8.985834 6.838241 5.935289 5.485131 42 H 4.143917 2.666087 1.087416 2.175393 2.895814 43 H 3.893056 3.176942 1.093744 2.118358 3.545268 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745518 2.359605 1.341824 0.000000 20 C 2.445112 2.738404 2.363624 1.328674 0.000000 21 C 2.636846 3.726707 4.044283 3.615648 2.649896 22 C 3.096306 4.133884 4.643004 4.572926 3.880846 23 C 4.720897 5.567074 6.299790 6.603897 6.139707 24 C 4.842304 5.577513 5.999970 6.180751 5.786179 25 C 6.106152 6.669224 6.902854 7.108052 6.858662 26 C 7.185395 7.738155 8.085875 8.398484 8.166547 27 C 8.395142 8.845829 9.060527 9.374140 9.232084 28 C 8.671303 9.023173 9.011912 9.237222 9.179273 29 C 7.811008 8.135593 7.976605 8.089765 8.045870 30 C 6.495173 6.917377 6.853949 6.941739 6.802566 31 C 10.039943 10.321285 10.227040 10.456778 10.465223 32 H 5.615886 6.274299 6.965783 6.537972 5.694118 33 H 5.520107 6.125549 6.004396 4.883192 3.866510 34 H 1.082884 2.109481 3.402505 3.827951 3.433445 35 H 3.300603 2.195942 1.088186 2.160659 3.330570 36 H 3.478973 4.380938 4.358138 3.684001 2.728043 37 H 5.538260 6.326233 7.149079 7.560653 7.142145 38 H 7.237574 7.865311 8.396906 8.771664 8.476550 39 H 9.261868 9.714667 10.001582 10.371859 10.229780 40 H 8.306327 8.542856 8.202800 8.235111 8.266124 41 H 5.936953 6.333035 6.118743 6.072895 5.935526 42 H 4.305255 5.242187 5.253394 4.230481 2.932720 43 H 4.676237 5.872497 6.281185 5.509590 4.187852 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096940 4.721640 3.025051 2.507420 1.400788 27 C 7.281526 5.973490 4.408036 3.778605 2.421870 28 C 7.448667 6.305939 5.209628 4.268497 2.793600 29 C 6.486125 5.516509 4.953224 3.763931 2.421399 30 C 5.124796 4.130413 3.771740 2.484810 1.400264 31 C 8.829764 7.726979 6.623923 5.706902 4.232016 32 H 6.321297 7.339921 9.052537 9.476324 10.909260 33 H 4.999073 6.449861 8.782968 8.594998 9.769463 34 H 2.969136 3.077008 4.280056 4.703053 6.054265 35 H 4.841389 5.243116 6.652487 6.263814 6.981005 36 H 1.085548 2.129267 4.483626 3.906542 4.937332 37 H 4.931063 3.482312 1.080016 2.211309 2.944224 38 H 6.291854 4.839875 2.725615 2.734130 2.161298 39 H 8.227171 6.869159 5.071899 4.655412 3.406643 40 H 6.949099 6.155187 5.896394 4.634514 3.406246 41 H 4.466437 3.729717 4.035392 2.673208 2.145416 42 H 2.752650 4.145292 6.481074 6.199360 7.341297 43 H 3.076890 4.101364 6.080545 6.111901 7.380183 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414728 2.789896 2.408826 1.386845 0.000000 31 C 3.722482 2.455986 1.438417 2.456758 3.724438 32 H 11.926640 13.249830 13.639899 12.770308 11.392975 33 H 11.046718 12.169671 12.156934 11.016228 9.767030 34 H 6.987711 8.268370 8.716376 7.998873 6.666677 35 H 8.113761 8.972400 8.842397 7.824472 6.827619 36 H 6.255978 7.319338 7.302891 6.216870 4.927148 37 H 2.915001 4.248627 5.283829 5.309259 4.310815 38 H 1.084743 2.134019 3.386476 3.873058 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873313 3.395477 2.149288 1.083499 42 H 8.599511 9.712807 9.737421 8.652863 7.386917 43 H 8.469161 9.681057 9.932979 9.029753 7.719443 31 32 33 34 35 31 C 0.000000 32 H 15.055154 0.000000 33 H 13.448041 4.165316 0.000000 34 H 10.114822 5.563425 6.090549 0.000000 35 H 9.972384 8.010219 6.995596 4.185517 0.000000 36 H 8.621956 6.890947 4.865862 3.979687 5.081195 37 H 6.626600 9.742618 9.760795 4.969226 7.443500 38 H 4.587934 11.772313 11.255431 6.879422 8.490032 39 H 2.672046 14.060916 13.148016 9.054532 9.897403 40 H 2.673183 13.251718 11.202817 8.614146 7.985125 41 H 4.603184 10.767588 8.885533 6.259247 6.130271 42 H 11.044862 5.193440 2.568808 4.792210 6.214296 43 H 11.292384 4.797422 3.536011 4.764029 7.282507 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605461 2.255821 0.000000 39 H 8.318933 4.703376 2.462612 0.000000 40 H 6.540199 6.331045 4.957272 4.297940 0.000000 41 H 4.123374 4.781262 4.293426 4.957437 2.486198 42 H 2.492683 7.489862 8.827403 10.679859 8.921207 43 H 3.226470 6.963453 8.497913 10.548405 9.471165 41 42 43 41 H 0.000000 42 H 6.571028 0.000000 43 H 7.095813 1.782416 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): 0.3255887 0.0636695 0.0617264 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 2864.6330978407 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000078 -0.000055 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3266 1795. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2476 1669. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001628 -0.000000267 0.000000165 2 9 -0.000000390 -0.000002162 0.000000453 3 9 -0.000001505 0.000001380 -0.000000163 4 8 0.000001021 0.000000829 0.000000029 5 1 0.000001273 0.000000914 -0.000000380 6 7 -0.000000671 0.000002574 -0.000000180 7 7 0.000000635 0.000001649 -0.000000331 8 7 0.000000064 0.000002415 -0.000000373 9 7 0.000000454 -0.000000183 -0.000000378 10 7 -0.000000142 -0.000002206 0.000000135 11 6 0.000000325 0.000001785 -0.000000468 12 6 -0.000000784 0.000002515 -0.000000367 13 6 -0.000000075 0.000002008 -0.000000460 14 6 0.000000371 0.000000999 -0.000000124 15 6 -0.000000465 0.000000022 -0.000000019 16 6 -0.000000419 -0.000000691 0.000000032 17 6 -0.000001104 -0.000000898 0.000000155 18 6 -0.000001898 -0.000001711 0.000000460 19 6 -0.000002643 0.000000254 0.000000043 20 6 -0.000001557 0.000000230 0.000000188 21 6 -0.000000068 0.000000478 0.000000131 22 6 0.000000458 0.000000259 -0.000000044 23 6 0.000001530 -0.000001152 -0.000000092 24 6 0.000000891 -0.000000818 -0.000000024 25 6 0.000000610 -0.000001028 0.000000228 26 6 0.000001196 -0.000001550 0.000000420 27 6 0.000001168 -0.000001751 0.000000216 28 6 0.000000234 -0.000001698 0.000000057 29 6 -0.000000561 -0.000001102 0.000000184 30 6 -0.000000267 -0.000000562 0.000000200 31 6 -0.000000272 -0.000001686 0.000000752 32 1 0.000000690 0.000001747 -0.000000386 33 1 -0.000001439 0.000002846 -0.000000424 34 1 0.000000529 -0.000000938 0.000000127 35 1 -0.000002164 -0.000001845 0.000000327 36 1 -0.000000584 0.000001140 -0.000000189 37 1 0.000002267 -0.000001384 0.000000160 38 1 0.000002070 -0.000001686 0.000000150 39 1 0.000001650 -0.000002141 0.000000266 40 1 -0.000001232 -0.000000934 0.000000218 41 1 -0.000000805 -0.000000429 0.000000054 42 1 -0.000000613 0.000002332 -0.000000341 43 1 0.000000595 0.000002444 -0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002846 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 0.000000462 RMS 0.000000103 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= 8.28D-11 DEPred=-3.47D-11 R=-2.38D+00 Trust test=-2.38D+00 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.36994634D-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: 0.44662 0.55338 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 -0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 -0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 -0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 -0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 -0.00000 -0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 -0.00000 0.00000 -0.00000 0.00000 2.53699 R12 2.74779 0.00000 -0.00000 0.00000 -0.00000 2.74779 R13 2.45647 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0.00000 0.01837 D91 0.00748 -0.00000 0.00000 -0.00000 0.00000 0.00748 D92 -3.12393 0.00000 0.00000 0.00000 0.00000 -3.12393 D93 3.13492 0.00000 -0.00000 -0.00000 -0.00000 3.13491 D94 -0.00544 0.00000 -0.00000 -0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 -0.00000 -0.00000 -0.00000 -0.00599 D96 3.13684 0.00000 -0.00000 -0.00000 -0.00000 3.13684 D97 -0.00384 0.00000 -0.00000 0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12770 -0.00000 -0.00000 0.00000 -0.00000 3.12770 D100 -0.00897 -0.00000 -0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 -0.00000 0.00000 -3.14007 D103 3.13534 -0.00000 -0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 -0.00000 0.00000 -0.00000 -0.00336 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 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=-3.769976D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582907 5.331194 7.264150 2 9 0 -1.126001 7.964938 3.820252 3 9 0 3.877100 9.621363 3.832051 4 8 0 3.100062 5.639929 4.899418 5 1 0 3.275066 5.388971 3.970573 6 7 0 5.296554 7.400558 0.961285 7 7 0 4.416001 5.999750 2.488745 8 7 0 4.967714 7.072053 3.097024 9 7 0 2.037255 7.549113 8.475043 10 7 0 -0.334723 9.377324 15.478903 11 6 0 4.635370 6.244805 1.209149 12 6 0 5.483614 7.895703 2.170852 13 6 0 4.926134 7.189508 4.545743 14 6 0 3.519086 6.945279 5.055736 15 6 0 2.407035 8.020743 4.910700 16 6 0 1.047496 7.532794 4.565284 17 6 0 0.103317 8.392323 4.139281 18 6 0 0.339766 9.824197 4.264423 19 6 0 1.628872 10.191347 4.202001 20 6 0 2.656134 9.361245 4.347053 21 6 0 3.043511 7.598251 6.287087 22 6 0 2.260661 6.935963 7.350812 23 6 0 0.956806 5.544702 8.846196 24 6 0 1.298782 6.773327 9.341067 25 6 0 0.947368 7.316158 10.666788 26 6 0 0.338624 6.517204 11.643165 27 6 0 0.005180 7.042989 12.881086 28 6 0 0.283808 8.385923 13.160678 29 6 0 0.896980 9.192532 12.196445 30 6 0 1.225046 8.656931 10.959981 31 6 0 -0.058820 8.935577 14.445018 32 1 0 4.306259 5.565865 0.436127 33 1 0 5.967394 8.828040 2.423260 34 1 0 0.817138 6.480083 4.671928 35 1 0 -0.478078 10.459480 4.598633 36 1 0 3.666297 8.391682 6.688360 37 1 0 0.375631 4.764105 9.314533 38 1 0 0.129829 5.471868 11.442308 39 1 0 -0.464972 6.421844 13.635073 40 1 0 1.111058 10.231537 12.420720 41 1 0 1.700006 9.271282 10.204365 42 1 0 5.297156 8.175387 4.815664 43 1 0 5.570578 6.422133 4.984040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112262 0.000000 3 F 5.953837 5.270190 0.000000 4 O 2.826488 4.942659 4.194625 0.000000 5 H 3.703295 5.101725 4.277239 0.977936 0.000000 6 N 7.602601 7.052761 3.897194 4.840793 4.145926 7 N 5.592664 6.028986 3.900125 2.769930 1.967383 8 N 5.643797 6.201102 2.868569 2.964410 2.541831 9 N 2.567461 5.643242 5.407090 4.190422 5.146711 10 N 9.355781 11.770518 12.387420 11.734198 12.703512 11 C 6.842167 6.555159 4.342319 4.042416 3.195049 12 C 6.908973 6.812659 2.884159 4.267893 3.794784 13 C 4.692572 6.144588 2.742945 2.420913 2.509736 14 C 3.351291 4.913548 2.964288 1.379840 1.912908 15 C 3.667641 3.697909 2.426223 2.479655 2.926352 16 C 3.523859 2.337929 3.592549 2.812047 3.148289 17 C 4.617846 1.340022 3.980750 4.139319 4.371336 18 C 5.543540 2.408859 3.569429 5.052777 5.326684 19 C 5.744558 3.562577 2.348675 4.833859 5.081961 20 C 5.089458 4.065924 1.350424 3.788189 4.037793 21 C 2.868373 4.858453 3.288625 2.400803 3.209482 22 C 1.744174 4.999312 4.712317 2.897177 3.853339 23 C 1.714776 5.954472 7.091469 4.492179 5.400952 24 C 2.544417 6.146455 6.716270 4.925185 5.887643 25 C 3.990229 7.182953 7.785302 6.380156 7.346531 26 C 4.704320 8.089439 9.119765 7.339841 8.292422 27 C 6.080249 9.177596 10.174714 8.674900 9.634582 28 C 6.766688 9.455599 10.072802 9.149874 10.118665 29 C 6.301425 8.704025 8.889775 8.409588 9.369490 30 C 4.984752 7.548642 7.666218 7.024843 7.983356 31 C 8.200714 10.722251 11.340054 10.581036 11.550204 32 H 7.354836 6.835006 5.306934 4.623998 3.686049 33 H 7.408501 7.280988 2.642610 4.951466 4.633574 34 H 2.937000 2.589582 4.465019 2.443226 2.779179 35 H 6.136118 2.692288 4.500851 6.010127 6.339606 36 H 3.746817 5.601275 3.116898 3.330628 4.068869 37 H 2.446052 6.533555 8.118549 5.261447 6.111881 38 H 4.425859 8.117157 9.443324 7.187485 8.107171 39 H 6.780264 9.957349 11.188822 9.467446 10.414282 40 H 7.129250 9.171148 9.043701 9.033770 9.976891 41 H 4.917608 7.102798 6.743046 6.579464 7.510880 42 H 5.280167 6.503236 2.252755 3.356008 3.545016 43 H 4.721289 6.969850 3.798686 2.592769 2.713652 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191560 6.625310 6.143148 0.000000 10 N 15.696500 14.238034 13.665323 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825895 15.431798 12 C 1.320307 2.198975 1.342515 7.193076 14.599743 13 C 3.609721 2.430432 1.454067 4.890229 12.328713 14 C 4.486780 2.878876 2.439498 3.775195 11.375812 15 C 4.932730 3.739816 3.278187 3.614377 11.002022 16 C 5.573220 4.243709 4.211434 4.033126 11.154367 17 C 6.168709 5.200762 5.147016 4.821820 11.390748 18 C 6.430746 5.864736 5.509539 5.078071 11.243630 19 C 5.634060 5.317219 4.700940 5.040542 11.475489 20 C 4.720120 4.224937 3.485165 4.550510 11.526647 21 C 5.786143 4.343540 3.762439 2.408758 9.953243 22 C 7.089327 5.400157 5.043944 1.299907 8.874803 23 C 9.189637 7.251916 7.174480 2.307117 7.768517 24 C 9.305715 7.567681 7.248336 1.377382 6.864559 25 C 10.635757 8.980241 8.574619 2.458834 5.389677 26 C 11.809484 10.034748 9.735135 3.739943 4.831830 27 C 13.046384 11.337744 10.970663 4.878391 3.509033 28 C 13.225874 11.690124 11.177762 5.072475 2.596079 29 C 12.198207 10.808183 10.191505 4.224913 3.510808 30 C 10.868743 9.434228 8.851299 2.839342 4.834512 31 C 14.589289 13.099450 12.550528 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585209 16.197254 33 H 2.150605 3.226506 2.129979 7.328420 14.507523 34 H 5.889084 4.236606 4.478619 4.134634 11.247734 35 H 7.478881 6.949304 6.586815 5.461107 10.934894 36 H 6.036510 4.890825 4.041386 2.560457 9.708414 37 H 10.047044 8.027626 8.066676 3.349925 7.732132 38 H 11.843426 9.940635 9.778011 4.093639 5.635823 39 H 13.956287 12.175496 11.873809 5.844466 3.485906 40 H 12.524036 11.290474 10.572959 4.860207 3.488903 41 H 10.093031 8.809674 8.125812 2.463769 5.654390 42 H 3.931488 3.305206 2.068721 4.940671 12.118885 43 H 4.149091 2.781718 2.084867 5.093286 12.399512 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539607 0.000000 14 C 4.066077 3.617352 1.516418 0.000000 15 C 4.671285 4.121618 2.677686 1.553806 0.000000 16 C 5.078917 5.054122 3.893848 2.587367 1.485177 17 C 5.808358 5.750560 4.987137 3.821165 2.457697 18 C 6.371731 5.878886 5.296744 4.361470 2.818461 19 C 5.794082 4.924894 4.472262 3.852106 2.412325 20 C 4.845205 3.857241 3.147828 2.661542 1.475363 21 C 5.491019 4.794369 2.596848 1.472674 1.574180 22 C 6.620949 6.175801 3.877815 2.617460 2.674383 23 C 8.505672 8.401156 6.079050 4.784818 4.870531 24 C 8.805694 8.377621 6.027107 4.829428 4.734176 25 C 10.207648 9.648540 7.301631 6.183461 5.979935 26 C 11.287378 10.867193 8.477655 7.327537 7.201739 27 C 12.582124 12.060243 9.680661 8.578647 8.381644 28 C 12.898043 12.167768 9.858991 8.844917 8.526640 29 C 11.974361 11.100969 8.875778 7.931917 7.532294 30 C 10.607892 9.796104 7.549426 6.561439 6.196421 31 C 14.299087 13.507593 11.220257 10.243111 9.890429 32 H 1.080202 3.134259 4.461995 4.884998 5.445666 33 H 3.149835 1.080281 2.876447 4.058194 4.417606 34 H 5.159951 5.480452 4.171697 2.768436 2.226750 35 H 7.443079 6.928841 6.316725 5.341897 3.790606 36 H 5.964053 4.894539 2.761018 2.186141 2.209845 37 H 9.275510 9.323656 7.023603 5.725048 5.841749 38 H 11.207804 10.977153 8.574231 7.378774 7.371862 39 H 13.433109 12.999473 10.595719 9.473739 9.323068 40 H 12.410243 11.385744 9.264125 8.416714 7.935211 41 H 9.934275 8.985835 6.838252 5.935295 5.485128 42 H 4.143918 2.666088 1.087416 2.175393 2.895816 43 H 3.893052 3.176948 1.093744 2.118358 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745519 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328674 0.000000 21 C 2.636847 3.726709 4.044285 3.615651 2.649895 22 C 3.096311 4.133890 4.643009 4.572930 3.880846 23 C 4.720904 5.567085 6.299799 6.603902 6.139707 24 C 4.842317 5.577532 5.999986 6.180761 5.786182 25 C 6.106169 6.669250 6.902877 7.108067 6.858667 26 C 7.185424 7.738198 8.085916 8.398510 8.166558 27 C 8.395170 8.845873 9.060571 9.374168 9.232095 28 C 8.671323 9.023204 9.011943 9.237242 9.179280 29 C 7.811018 8.135608 7.976620 8.089773 8.045872 30 C 6.495179 6.917386 6.853957 6.941743 6.802565 31 C 10.039964 10.321319 10.227074 10.456799 10.465232 32 H 5.615896 6.274308 6.965796 6.537989 5.694134 33 H 5.520084 6.125519 6.004366 4.883165 3.866488 34 H 1.082884 2.109482 3.402505 3.827952 3.433445 35 H 3.300603 2.195941 1.088186 2.160659 3.330570 36 H 3.478974 4.380940 4.358140 3.684003 2.728040 37 H 5.538267 6.326242 7.149085 7.560657 7.142145 38 H 7.237609 7.865365 8.396957 8.771696 8.476563 39 H 9.261902 9.714721 10.001635 10.371893 10.229795 40 H 8.306330 8.542861 8.202805 8.235113 8.266122 41 H 5.936947 6.333026 6.118732 6.072886 5.935518 42 H 4.305256 5.242187 5.253396 4.230483 2.932721 43 H 4.676236 5.872496 6.281185 5.509591 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096937 4.721639 3.025052 2.507420 1.400788 27 C 7.281524 5.973489 4.408037 3.778605 2.421870 28 C 7.448667 6.305939 5.209628 4.268497 2.793600 29 C 6.486127 5.516510 4.953223 3.763931 2.421399 30 C 5.124798 4.130415 3.771738 2.484810 1.400264 31 C 8.829764 7.726979 6.623922 5.706901 4.232016 32 H 6.321302 7.339926 9.052543 9.476330 10.909266 33 H 4.999064 6.449853 8.782962 8.594989 9.769453 34 H 2.969137 3.077013 4.280065 4.703067 6.054281 35 H 4.841394 5.243124 6.652498 6.263835 6.981036 36 H 1.085548 2.129266 4.483625 3.906540 4.937329 37 H 4.931064 3.482312 1.080016 2.211308 2.944223 38 H 6.291848 4.839872 2.725618 2.734130 2.161298 39 H 8.227167 6.869157 5.071900 4.655412 3.406643 40 H 6.949102 6.155189 5.896392 4.634514 3.406246 41 H 4.466442 3.729720 4.035390 2.673208 2.145416 42 H 2.752651 4.145293 6.481075 6.199357 7.341293 43 H 3.076890 4.101364 6.080545 6.111895 7.380174 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722482 2.455986 1.438417 2.456758 3.724438 32 H 11.926645 13.249836 13.639906 12.770316 11.392983 33 H 11.046704 12.169656 12.156923 11.016220 9.767024 34 H 6.987739 8.268398 8.716395 7.998882 6.666683 35 H 8.113814 8.972456 8.842439 7.824493 6.827632 36 H 6.255970 7.319331 7.302888 6.216871 4.927151 37 H 2.915004 4.248629 5.283827 5.309255 4.310811 38 H 1.084743 2.134020 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395477 2.149288 1.083499 42 H 8.599498 9.712793 9.737414 8.652865 7.386920 43 H 8.469139 9.681035 9.932966 9.029752 7.719446 31 32 33 34 35 31 C 0.000000 32 H 15.055162 0.000000 33 H 13.448029 4.165316 0.000000 34 H 10.114843 5.563431 6.090530 0.000000 35 H 9.972430 8.010231 6.995566 4.185516 0.000000 36 H 8.621953 6.890951 4.865854 3.979688 5.081200 37 H 6.626598 9.742624 9.760790 4.969234 7.443509 38 H 4.587934 11.772316 11.255412 6.879458 8.490095 39 H 2.672045 14.060921 13.147999 9.054566 9.897471 40 H 2.673183 13.251727 11.202813 8.614150 7.985134 41 H 4.603184 10.767597 8.885531 6.259242 6.130260 42 H 11.044855 5.193441 2.568808 4.792210 6.214299 43 H 11.292370 4.797416 3.536021 4.764028 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605448 2.255831 0.000000 39 H 8.318922 4.703380 2.462612 0.000000 40 H 6.540204 6.331040 4.957273 4.297940 0.000000 41 H 4.123383 4.781257 4.293427 4.957438 2.486198 42 H 2.492684 7.489864 8.827383 10.679841 8.921213 43 H 3.226471 6.963454 8.497881 10.548376 9.471172 41 42 43 41 H 0.000000 42 H 6.571040 0.000000 43 H 7.095828 1.782416 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): 0.3255879 0.0636695 0.0617263 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 2864.6323920112 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000044 0.000030 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2097. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2642 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2097. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1795 1303. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001614 -0.000000521 -0.000000065 2 9 -0.000000671 -0.000002227 0.000000395 3 9 -0.000001810 0.000001321 -0.000000125 4 8 0.000001122 0.000000741 -0.000000172 5 1 0.000001222 0.000000892 -0.000000227 6 7 -0.000000487 0.000002466 -0.000000394 7 7 0.000000519 0.000001768 -0.000000333 8 7 -0.000000079 0.000002080 -0.000000375 9 7 0.000000095 -0.000000214 0.000000108 10 7 -0.000000275 -0.000002109 0.000000330 11 6 0.000000246 0.000001951 -0.000000213 12 6 -0.000000774 0.000002571 -0.000000387 13 6 -0.000000009 0.000002038 -0.000000327 14 6 0.000000267 0.000001131 -0.000000198 15 6 -0.000000484 0.000000211 -0.000000090 16 6 -0.000000206 -0.000000721 0.000000149 17 6 -0.000000950 -0.000001324 0.000000295 18 6 -0.000001790 -0.000001199 0.000000292 19 6 -0.000002136 -0.000000237 0.000000132 20 6 -0.000001635 0.000000455 0.000000032 21 6 -0.000000063 0.000000629 -0.000000117 22 6 0.000000576 0.000000119 0.000000024 23 6 0.000001722 -0.000000843 0.000000122 24 6 0.000000881 -0.000000644 0.000000047 25 6 0.000000624 -0.000001021 0.000000158 26 6 0.000001392 -0.000001409 -0.000000034 27 6 0.000001005 -0.000002054 0.000000118 28 6 0.000000200 -0.000001629 0.000000118 29 6 -0.000000346 -0.000000948 -0.000000011 30 6 -0.000000265 -0.000001016 0.000000044 31 6 -0.000000177 -0.000001673 0.000000783 32 1 0.000000663 0.000001786 -0.000000353 33 1 -0.000001386 0.000002879 -0.000000404 34 1 0.000000517 -0.000000902 0.000000114 35 1 -0.000002329 -0.000001769 0.000000446 36 1 -0.000000609 0.000001087 -0.000000153 37 1 0.000002304 -0.000001353 0.000000086 38 1 0.000001986 -0.000001582 0.000000175 39 1 0.000001531 -0.000002128 0.000000327 40 1 -0.000001189 -0.000000903 0.000000296 41 1 -0.000000778 -0.000000469 0.000000181 42 1 -0.000000641 0.000002301 -0.000000344 43 1 0.000000604 0.000002470 -0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002879 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 0.000000491 RMS 0.000000072 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= -7.00D-11 DEPred=-3.77D-11 R= 1.86D+00 Trust test= 1.86D+00 RLast= 8.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-8.54254736D-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: 0.54458 0.45542 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 -0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 -0.00000 -0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 -0.00000 0.00000 2.60752 R7 2.55942 0.00000 -0.00000 0.00000 0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 -0.00000 -0.00000 0.00000 -0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 -0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 0.00000 -0.00000 0.00000 2.74779 R13 2.45647 0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 -0.00000 -0.00000 0.00000 -0.00000 2.60288 R15 2.18766 -0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 -0.00000 0.00000 0.00000 2.04129 R17 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 -0.00000 -0.00000 0.00000 -0.00000 2.86562 R19 2.05492 0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 0.00000 -0.00000 0.00000 0.00000 2.06688 R21 2.93627 0.00000 -0.00000 0.00000 -0.00000 2.93627 R22 2.78295 -0.00000 0.00000 -0.00000 0.00000 2.78295 R23 2.80658 0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 -0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 -0.00000 0.00000 -0.00000 2.97477 R26 2.54359 0.00000 -0.00000 0.00000 0.00000 2.54359 R27 2.04635 0.00000 -0.00000 0.00000 0.00000 2.04635 R28 2.75267 0.00000 0.00000 -0.00000 0.00000 2.75267 R29 2.53568 0.00000 -0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 -0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 -0.00000 0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.694562D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582917 5.331191 7.264153 2 9 0 -1.126004 7.964929 3.820262 3 9 0 3.877093 9.621363 3.832046 4 8 0 3.100067 5.639928 4.899418 5 1 0 3.275069 5.388972 3.970573 6 7 0 5.296553 7.400561 0.961283 7 7 0 4.415999 5.999754 2.488742 8 7 0 4.967713 7.072056 3.097021 9 7 0 2.037257 7.549112 8.475043 10 7 0 -0.334730 9.377329 15.478899 11 6 0 4.635368 6.244809 1.209147 12 6 0 5.483615 7.895706 2.170849 13 6 0 4.926135 7.189512 4.545740 14 6 0 3.519088 6.945280 5.055735 15 6 0 2.407035 8.020741 4.910700 16 6 0 1.047496 7.532789 4.565288 17 6 0 0.103314 8.392316 4.139288 18 6 0 0.339760 9.824190 4.264429 19 6 0 1.628866 10.191343 4.202004 20 6 0 2.656130 9.361243 4.347052 21 6 0 3.043514 7.598251 6.287087 22 6 0 2.260666 6.935962 7.350813 23 6 0 0.956814 5.544699 8.846198 24 6 0 1.298786 6.773326 9.341068 25 6 0 0.947369 7.316158 10.666787 26 6 0 0.338607 6.517210 11.643157 27 6 0 0.005160 7.042997 12.881077 28 6 0 0.283806 8.385925 13.160676 29 6 0 0.896996 9.192528 12.196450 30 6 0 1.225064 8.656926 10.959986 31 6 0 -0.058825 8.935581 14.445015 32 1 0 4.306255 5.565870 0.436125 33 1 0 5.967397 8.828042 2.423257 34 1 0 0.817140 6.480078 4.671932 35 1 0 -0.478083 10.459471 4.598642 36 1 0 3.666299 8.391683 6.688359 37 1 0 0.375643 4.764100 9.314536 38 1 0 0.129796 5.471878 11.442296 39 1 0 -0.465007 6.421856 13.635059 40 1 0 1.111088 10.231530 12.420729 41 1 0 1.700038 9.271273 10.204375 42 1 0 5.297155 8.175392 4.815661 43 1 0 5.570581 6.422139 4.984037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112262 0.000000 3 F 5.953838 5.270189 0.000000 4 O 2.826488 4.942660 4.194625 0.000000 5 H 3.703295 5.101725 4.277237 0.977936 0.000000 6 N 7.602603 7.052766 3.897192 4.840794 4.145928 7 N 5.592663 6.028984 3.900120 2.769929 1.967383 8 N 5.643798 6.201104 2.868568 2.964411 2.541832 9 N 2.567461 5.643236 5.407092 4.190423 5.146711 10 N 9.355782 11.770507 12.387421 11.734199 12.703512 11 C 6.842167 6.555161 4.342314 4.042416 3.195050 12 C 6.908974 6.812665 2.884160 4.267894 3.794785 13 C 4.692572 6.144589 2.742946 2.420913 2.509737 14 C 3.351291 4.913548 2.964289 1.379840 1.912908 15 C 3.667641 3.697909 2.426223 2.479655 2.926351 16 C 3.523859 2.337929 3.592549 2.812048 3.148288 17 C 4.617846 1.340022 3.980749 4.139320 4.371336 18 C 5.543539 2.408859 3.569429 5.052777 5.326683 19 C 5.744558 3.562576 2.348675 4.833859 5.081960 20 C 5.089458 4.065924 1.350424 3.788189 4.037792 21 C 2.868373 4.858452 3.288627 2.400803 3.209482 22 C 1.744174 4.999310 4.712318 2.897178 3.853339 23 C 1.714776 5.954468 7.091470 4.492179 5.400952 24 C 2.544417 6.146448 6.716271 4.925186 5.887643 25 C 3.990229 7.182944 7.785303 6.380157 7.346531 26 C 4.704320 8.089417 9.119765 7.339843 8.292423 27 C 6.080249 9.177574 10.174714 8.674902 9.634583 28 C 6.766688 9.455588 10.072803 9.149875 10.118665 29 C 6.301425 8.704025 8.889777 8.409587 9.369489 30 C 4.984752 7.548645 7.666220 7.024842 7.983354 31 C 8.200715 10.722240 11.340056 10.581037 11.550205 32 H 7.354836 6.835006 5.306928 4.623998 3.686049 33 H 7.408503 7.280997 2.642615 4.951467 4.633575 34 H 2.937000 2.589582 4.465019 2.443227 2.779178 35 H 6.136117 2.692289 4.500851 6.010127 6.339605 36 H 3.746816 5.601274 3.116901 3.330628 4.068869 37 H 2.446052 6.533552 8.118550 5.261447 6.111880 38 H 4.425859 8.117126 9.443324 7.187489 8.107173 39 H 6.780264 9.957321 11.188823 9.467449 10.414284 40 H 7.129251 9.171156 9.043704 9.033768 9.976890 41 H 4.917608 7.102813 6.743049 6.579462 7.510877 42 H 5.280166 6.503236 2.252756 3.356008 3.545017 43 H 4.721289 6.969851 3.798687 2.592770 2.713654 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191561 6.625309 6.143149 0.000000 10 N 15.696501 14.238034 13.665325 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825895 15.431798 12 C 1.320307 2.198975 1.342515 7.193078 14.599744 13 C 3.609721 2.430433 1.454067 4.890230 12.328715 14 C 4.486781 2.878875 2.439498 3.775196 11.375813 15 C 4.932731 3.739813 3.278187 3.614375 11.002020 16 C 5.573224 4.243706 4.211435 4.033123 11.154362 17 C 6.168714 5.200760 5.147018 4.821816 11.390739 18 C 6.430751 5.864733 5.509541 5.078066 11.243619 19 C 5.634063 5.317216 4.700940 5.040538 11.475482 20 C 4.720121 4.224933 3.485165 4.550509 11.526644 21 C 5.786144 4.343539 3.762439 2.408759 9.953244 22 C 7.089328 5.400156 5.043945 1.299906 8.874803 23 C 9.189638 7.251915 7.174480 2.307116 7.768518 24 C 9.305716 7.567680 7.248336 1.377382 6.864560 25 C 10.635757 8.980241 8.574620 2.458834 5.389678 26 C 11.809487 10.034749 9.735139 3.739944 4.831830 27 C 13.046386 11.337745 10.970667 4.878392 3.509033 28 C 13.225875 11.690124 11.177763 5.072475 2.596079 29 C 12.198206 10.808181 10.191503 4.224912 3.510808 30 C 10.868742 9.434225 8.851297 2.839340 4.834513 31 C 14.589290 13.099450 12.550529 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585208 16.197253 33 H 2.150605 3.226506 2.129979 7.328422 14.507526 34 H 5.889087 4.236603 4.478620 4.134632 11.247730 35 H 7.478886 6.949301 6.586816 5.461100 10.934880 36 H 6.036510 4.890823 4.041386 2.560457 9.708415 37 H 10.047045 8.027625 8.066676 3.349925 7.732133 38 H 11.843430 9.940639 9.778017 4.093641 5.635823 39 H 13.956290 12.175498 11.873814 5.844467 3.485906 40 H 12.524034 11.290471 10.572955 4.860205 3.488904 41 H 10.093029 8.809669 8.125807 2.463766 5.654391 42 H 3.931488 3.305206 2.068721 4.940671 12.118887 43 H 4.149090 2.781720 2.084867 5.093287 12.399515 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539607 0.000000 14 C 4.066077 3.617353 1.516418 0.000000 15 C 4.671284 4.121621 2.677686 1.553806 0.000000 16 C 5.078917 5.054126 3.893849 2.587367 1.485177 17 C 5.808358 5.750566 4.987138 3.821165 2.457697 18 C 6.371731 5.878892 5.296744 4.361470 2.818461 19 C 5.794081 4.924899 4.472262 3.852106 2.412325 20 C 4.845203 3.857244 3.147827 2.661542 1.475363 21 C 5.491018 4.794370 2.596848 1.472674 1.574180 22 C 6.620949 6.175802 3.877815 2.617460 2.674382 23 C 8.505672 8.401157 6.079050 4.784818 4.870530 24 C 8.805693 8.377622 6.027108 4.829428 4.734175 25 C 10.207648 9.648542 7.301632 6.183461 5.979933 26 C 11.287379 10.867197 8.477660 7.327539 7.201734 27 C 12.582125 12.060247 9.680666 8.578648 8.381640 28 C 12.898043 12.167770 9.858993 8.844918 8.526638 29 C 11.974360 11.100968 8.875775 7.931916 7.532294 30 C 10.607891 9.796103 7.549423 6.561437 6.196422 31 C 14.299087 13.507595 11.220259 10.243111 9.890427 32 H 1.080202 3.134259 4.461995 4.884998 5.445664 33 H 3.149835 1.080281 2.876446 4.058196 4.417611 34 H 5.159950 5.480456 4.171697 2.768436 2.226750 35 H 7.443079 6.928846 6.316724 5.341896 3.790606 36 H 5.964053 4.894540 2.761017 2.186141 2.209845 37 H 9.275510 9.323657 7.023603 5.725048 5.841748 38 H 11.207807 10.977160 8.574241 7.378778 7.371856 39 H 13.433110 12.999478 10.595726 9.473741 9.323062 40 H 12.410240 11.385741 9.264119 8.416712 7.935213 41 H 9.934273 8.985832 6.838244 5.935291 5.485132 42 H 4.143918 2.666087 1.087416 2.175393 2.895815 43 H 3.893053 3.176946 1.093744 2.118358 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745519 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363624 1.328674 0.000000 21 C 2.636847 3.726709 4.044284 3.615650 2.649895 22 C 3.096310 4.133888 4.643007 4.572928 3.880846 23 C 4.720902 5.567081 6.299795 6.603900 6.139707 24 C 4.842314 5.577526 5.999980 6.180757 5.786181 25 C 6.106165 6.669242 6.902869 7.108062 6.858665 26 C 7.185413 7.738181 8.085898 8.398499 8.166553 27 C 8.395160 8.845857 9.060553 9.374156 9.232090 28 C 8.671318 9.023196 9.011934 9.237235 9.179277 29 C 7.811019 8.135609 7.976620 8.089773 8.045872 30 C 6.495181 6.917389 6.853959 6.941744 6.802566 31 C 10.039959 10.321310 10.227064 10.456792 10.465229 32 H 5.615894 6.274307 6.965794 6.537986 5.694131 33 H 5.520090 6.125528 6.004375 4.883173 3.866494 34 H 1.082884 2.109482 3.402505 3.827952 3.433445 35 H 3.300602 2.195942 1.088186 2.160659 3.330570 36 H 3.478974 4.380939 4.358139 3.684002 2.728041 37 H 5.538265 6.326240 7.149082 7.560655 7.142145 38 H 7.237594 7.865341 8.396933 8.771681 8.476556 39 H 9.261889 9.714699 10.001612 10.371878 10.229788 40 H 8.306335 8.542868 8.202811 8.235117 8.266125 41 H 5.936956 6.333039 6.118745 6.072895 5.935524 42 H 4.305255 5.242187 5.253395 4.230482 2.932721 43 H 4.676237 5.872496 6.281185 5.509591 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096938 4.721639 3.025052 2.507420 1.400788 27 C 7.281525 5.973489 4.408037 3.778605 2.421870 28 C 7.448667 6.305939 5.209628 4.268497 2.793600 29 C 6.486125 5.516509 4.953224 3.763932 2.421399 30 C 5.124796 4.130414 3.771739 2.484810 1.400264 31 C 8.829764 7.726979 6.623923 5.706902 4.232017 32 H 6.321301 7.339925 9.052543 9.476329 10.909265 33 H 4.999066 6.449855 8.782964 8.594992 9.769455 34 H 2.969137 3.077012 4.280064 4.703064 6.054278 35 H 4.841392 5.243121 6.652493 6.263828 6.981026 36 H 1.085548 2.129266 4.483625 3.906540 4.937329 37 H 4.931064 3.482312 1.080016 2.211309 2.944223 38 H 6.291851 4.839874 2.725617 2.734130 2.161298 39 H 8.227169 6.869158 5.071900 4.655412 3.406644 40 H 6.949100 6.155188 5.896394 4.634514 3.406246 41 H 4.466439 3.729718 4.035391 2.673208 2.145416 42 H 2.752650 4.145292 6.481075 6.199358 7.341294 43 H 3.076890 4.101364 6.080546 6.111896 7.380177 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399742 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926644 13.249836 13.639905 12.770314 11.392981 33 H 11.046709 12.169661 12.156925 11.016220 9.767023 34 H 6.987729 8.268389 8.716391 7.998884 6.666686 35 H 8.113791 8.972433 8.842426 7.824492 6.827634 36 H 6.255974 7.319334 7.302888 6.216868 4.927147 37 H 2.915003 4.248628 5.283828 5.309257 4.310814 38 H 1.084743 2.134020 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599504 9.712799 9.737416 8.652861 7.386916 43 H 8.469148 9.681044 9.932969 9.029748 7.719441 31 32 33 34 35 31 C 0.000000 32 H 15.055161 0.000000 33 H 13.448032 4.165316 0.000000 34 H 10.114839 5.563430 6.090535 0.000000 35 H 9.972416 8.010229 6.995575 4.185516 0.000000 36 H 8.621953 6.890950 4.865856 3.979688 5.081198 37 H 6.626600 9.742624 9.760792 4.969233 7.443505 38 H 4.587934 11.772316 11.255420 6.879443 8.490065 39 H 2.672046 14.060921 13.148006 9.054554 9.897441 40 H 2.673184 13.251725 11.202810 8.614155 7.985141 41 H 4.603185 10.767594 8.885528 6.259250 6.130276 42 H 11.044856 5.193441 2.568808 4.792210 6.214297 43 H 11.292374 4.797418 3.536019 4.764029 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605455 2.255826 0.000000 39 H 8.318927 4.703378 2.462612 0.000000 40 H 6.540199 6.331043 4.957273 4.297940 0.000000 41 H 4.123376 4.781259 4.293427 4.957438 2.486198 42 H 2.492683 7.489864 8.827393 10.679849 8.921206 43 H 3.226470 6.963454 8.497897 10.548389 9.471163 41 42 43 41 H 0.000000 42 H 6.571031 0.000000 43 H 7.095816 1.782416 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): 0.3255880 0.0636695 0.0617263 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 2864.6324951984 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000019 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3042. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2335 23. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3042. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3101 504. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001635 -0.000000324 -0.000000030 2 9 -0.000000574 -0.000002216 0.000000392 3 9 -0.000001741 0.000001352 -0.000000105 4 8 0.000001096 0.000000770 -0.000000142 5 1 0.000001241 0.000000885 -0.000000242 6 7 -0.000000536 0.000002465 -0.000000356 7 7 0.000000592 0.000001686 -0.000000297 8 7 -0.000000052 0.000002185 -0.000000329 9 7 0.000000292 -0.000000161 -0.000000109 10 7 -0.000000226 -0.000002137 0.000000296 11 6 0.000000290 0.000001962 -0.000000315 12 6 -0.000000847 0.000002555 -0.000000388 13 6 -0.000000001 0.000002033 -0.000000372 14 6 0.000000309 0.000001110 -0.000000172 15 6 -0.000000533 0.000000119 -0.000000093 16 6 -0.000000336 -0.000000667 0.000000101 17 6 -0.000000931 -0.000001204 0.000000299 18 6 -0.000001914 -0.000001467 0.000000300 19 6 -0.000002204 -0.000000024 0.000000114 20 6 -0.000001560 0.000000365 0.000000086 21 6 -0.000000135 0.000000574 0.000000007 22 6 0.000000562 0.000000061 -0.000000054 23 6 0.000001683 -0.000000970 -0.000000003 24 6 0.000000827 -0.000000760 0.000000102 25 6 0.000000624 -0.000000990 0.000000168 26 6 0.000001305 -0.000001480 0.000000240 27 6 0.000001141 -0.000001637 0.000000282 28 6 0.000000202 -0.000001647 0.000000137 29 6 -0.000000588 -0.000001148 0.000000297 30 6 -0.000000309 -0.000000766 0.000000183 31 6 -0.000000102 -0.000001840 0.000000364 32 1 0.000000690 0.000001774 -0.000000343 33 1 -0.000001424 0.000002885 -0.000000408 34 1 0.000000541 -0.000000877 0.000000122 35 1 -0.000002279 -0.000001769 0.000000415 36 1 -0.000000592 0.000001107 -0.000000175 37 1 0.000002264 -0.000001374 0.000000126 38 1 0.000002050 -0.000001656 0.000000150 39 1 0.000001649 -0.000002128 0.000000258 40 1 -0.000001248 -0.000000967 0.000000212 41 1 -0.000000817 -0.000000438 0.000000078 42 1 -0.000000642 0.000002297 -0.000000340 43 1 0.000000598 0.000002462 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002885 RMS 0.000001103 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 0.000000045 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=-1.69D-11 R=-2.82D+00 Trust test=-2.82D+00 RLast= 4.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-4.33837383D-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: 0.55808 0.44192 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 -0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 -0.00000 0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 0.00000 2.53227 R4 2.55193 0.00000 -0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60752 -0.00000 -0.00000 0.00000 0.00000 2.60752 R7 2.55942 0.00000 -0.00000 0.00000 0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 0.00000 -0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 -0.00000 -0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 0.00000 2.45647 R14 2.60288 0.00000 0.00000 -0.00000 -0.00000 2.60288 R15 2.18766 -0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 0.00000 -0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 -0.00000 0.00000 -0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 -0.00000 -0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 0.00000 -0.00000 0.00000 -0.00000 2.80658 R24 2.78803 0.00000 -0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 -0.00000 -0.00000 0.00000 0.00000 2.54359 R27 2.04635 0.00000 -0.00000 0.00000 -0.00000 2.04635 R28 2.75267 -0.00000 -0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 0.00000 2.05637 R31 2.51083 0.00000 0.00000 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1.79418 0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 -0.00000 0.00000 0.00000 1.91066 A6 2.09573 -0.00000 -0.00000 -0.00000 -0.00000 2.09573 A7 2.27676 0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 0.00000 -0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 -0.00000 -0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 0.00000 0.00000 -0.00000 0.00000 2.12460 A12 1.92569 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 -0.00000 -0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90259 -0.00000 -0.00000 -0.00000 -0.00000 1.90259 A18 1.95965 -0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 0.00000 -0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 -0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 0.00000 -0.00000 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0.00000 0.01836 D91 0.00748 -0.00000 0.00000 -0.00000 0.00000 0.00748 D92 -3.12393 0.00000 0.00000 -0.00000 0.00000 -3.12393 D93 3.13491 0.00000 -0.00000 0.00000 0.00000 3.13491 D94 -0.00544 0.00000 -0.00000 -0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 -0.00000 0.00000 -0.00000 -0.00599 D96 3.13684 0.00000 -0.00000 -0.00000 -0.00000 3.13684 D97 -0.00384 0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 -0.00000 0.00000 -3.14051 D99 3.12770 -0.00000 -0.00000 0.00000 -0.00000 3.12770 D100 -0.00897 -0.00000 -0.00000 0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 -0.00000 0.00000 0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 -0.00000 0.00000 -3.14007 D103 3.13534 -0.00000 -0.00000 0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 -0.00000 0.00000 -0.00000 -0.00336 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 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 0.000005 0.000004 NO Predicted change in Energy=-5.626633D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582912 5.331194 7.264151 2 9 0 -1.126002 7.964932 3.820255 3 9 0 3.877096 9.621364 3.832048 4 8 0 3.100065 5.639929 4.899419 5 1 0 3.275069 5.388971 3.970575 6 7 0 5.296552 7.400559 0.961284 7 7 0 4.416001 5.999751 2.488745 8 7 0 4.967713 7.072055 3.097023 9 7 0 2.037256 7.549113 8.475043 10 7 0 -0.334726 9.377325 15.478903 11 6 0 4.635369 6.244806 1.209150 12 6 0 5.483613 7.895705 2.170850 13 6 0 4.926134 7.189511 4.545742 14 6 0 3.519087 6.945280 5.055736 15 6 0 2.407035 8.020742 4.910700 16 6 0 1.047496 7.532791 4.565286 17 6 0 0.103315 8.392318 4.139283 18 6 0 0.339762 9.824193 4.264424 19 6 0 1.628868 10.191345 4.202001 20 6 0 2.656131 9.361244 4.347052 21 6 0 3.043512 7.598253 6.287087 22 6 0 2.260663 6.935964 7.350813 23 6 0 0.956810 5.544701 8.846197 24 6 0 1.298785 6.773327 9.341067 25 6 0 0.947369 7.316158 10.666787 26 6 0 0.338613 6.517207 11.643160 27 6 0 0.005168 7.042993 12.881080 28 6 0 0.283807 8.385923 13.160678 29 6 0 0.896991 9.192529 12.196449 30 6 0 1.225058 8.656928 10.959985 31 6 0 -0.058822 8.935578 14.445018 32 1 0 4.306257 5.565865 0.436128 33 1 0 5.967393 8.828042 2.423258 34 1 0 0.817139 6.480080 4.671930 35 1 0 -0.478082 10.459474 4.598634 36 1 0 3.666297 8.391684 6.688359 37 1 0 0.375638 4.764103 9.314534 38 1 0 0.129807 5.471874 11.442299 39 1 0 -0.464994 6.421850 13.635064 40 1 0 1.111078 10.231532 12.420728 41 1 0 1.700027 9.271277 10.204373 42 1 0 5.297156 8.175391 4.815663 43 1 0 5.570580 6.422137 4.984039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112261 0.000000 3 F 5.953837 5.270190 0.000000 4 O 2.826487 4.942659 4.194625 0.000000 5 H 3.703293 5.101725 4.277239 0.977936 0.000000 6 N 7.602600 7.052761 3.897194 4.840793 4.145926 7 N 5.592662 6.028984 3.900123 2.769929 1.967383 8 N 5.643796 6.201102 2.868569 2.964410 2.541831 9 N 2.567461 5.643240 5.407091 4.190422 5.146711 10 N 9.355782 11.770515 12.387421 11.734198 12.703511 11 C 6.842165 6.555159 4.342317 4.042416 3.195049 12 C 6.908972 6.812660 2.884159 4.267893 3.794784 13 C 4.692571 6.144589 2.742945 2.420913 2.509736 14 C 3.351290 4.913548 2.964288 1.379840 1.912908 15 C 3.667640 3.697909 2.426223 2.479655 2.926352 16 C 3.523858 2.337929 3.592549 2.812047 3.148289 17 C 4.617845 1.340022 3.980750 4.139320 4.371336 18 C 5.543539 2.408859 3.569429 5.052777 5.326684 19 C 5.744558 3.562577 2.348675 4.833860 5.081961 20 C 5.089457 4.065924 1.350424 3.788189 4.037793 21 C 2.868373 4.858453 3.288625 2.400802 3.209482 22 C 1.744174 4.999312 4.712317 2.897177 3.853338 23 C 1.714776 5.954470 7.091469 4.492178 5.400950 24 C 2.544417 6.146452 6.716271 4.925184 5.887642 25 C 3.990229 7.182950 7.785302 6.380155 7.346530 26 C 4.704320 8.089427 9.119765 7.339841 8.292421 27 C 6.080249 9.177585 10.174714 8.674900 9.634581 28 C 6.766688 9.455595 10.072803 9.149873 10.118664 29 C 6.301425 8.704029 8.889777 8.409587 9.369489 30 C 4.984752 7.548648 7.666220 7.024841 7.983354 31 C 8.200714 10.722248 11.340056 10.581036 11.550204 32 H 7.354834 6.835004 5.306932 4.623997 3.686048 33 H 7.408500 7.280990 2.642611 4.951466 4.633574 34 H 2.936998 2.589582 4.465019 2.443226 2.779179 35 H 6.136117 2.692288 4.500851 6.010127 6.339606 36 H 3.746817 5.601274 3.116899 3.330628 4.068869 37 H 2.446052 6.533553 8.118549 5.261446 6.111879 38 H 4.425859 8.117139 9.443324 7.187486 8.107171 39 H 6.780264 9.957334 11.188822 9.467446 10.414282 40 H 7.129251 9.171157 9.043703 9.033768 9.976890 41 H 4.917608 7.102811 6.743049 6.579462 7.510878 42 H 5.280166 6.503237 2.252755 3.356008 3.545016 43 H 4.721288 6.969851 3.798687 2.592769 2.713653 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191560 6.625309 6.143148 0.000000 10 N 15.696501 14.238034 13.665324 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825894 15.431797 12 C 1.320307 2.198975 1.342515 7.193076 14.599744 13 C 3.609721 2.430432 1.454067 4.890229 12.328714 14 C 4.486780 2.878875 2.439497 3.775195 11.375813 15 C 4.932729 3.739814 3.278187 3.614376 11.002022 16 C 5.573221 4.243707 4.211434 4.033125 11.154366 17 C 6.168710 5.200761 5.147016 4.821819 11.390745 18 C 6.430746 5.864734 5.509539 5.078070 11.243628 19 C 5.634061 5.317218 4.700940 5.040541 11.475489 20 C 4.720120 4.224935 3.485165 4.550510 11.526647 21 C 5.786143 4.343539 3.762439 2.408759 9.953244 22 C 7.089326 5.400155 5.043944 1.299906 8.874803 23 C 9.189636 7.251914 7.174479 2.307116 7.768518 24 C 9.305715 7.567680 7.248335 1.377382 6.864560 25 C 10.635756 8.980240 8.574619 2.458834 5.389678 26 C 11.809485 10.034747 9.735136 3.739944 4.831830 27 C 13.046384 11.337744 10.970665 4.878391 3.509033 28 C 13.225874 11.690123 11.177762 5.072475 2.596079 29 C 12.198206 10.808181 10.191504 4.224912 3.510808 30 C 10.868742 9.434226 8.851298 2.839341 4.834513 31 C 14.589290 13.099449 12.550528 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585208 16.197253 33 H 2.150605 3.226506 2.129979 7.328420 14.507525 34 H 5.889084 4.236604 4.478619 4.134633 11.247732 35 H 7.478882 6.949302 6.586815 5.461106 10.934891 36 H 6.036510 4.890824 4.041386 2.560457 9.708415 37 H 10.047043 8.027624 8.066674 3.349925 7.732133 38 H 11.843427 9.940636 9.778014 4.093641 5.635823 39 H 13.956288 12.175496 11.873811 5.844467 3.485906 40 H 12.524035 11.290472 10.572956 4.860206 3.488904 41 H 10.093030 8.809671 8.125809 2.463767 5.654391 42 H 3.931488 3.305206 2.068721 4.940671 12.118887 43 H 4.149091 2.781718 2.084867 5.093286 12.399513 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539607 0.000000 14 C 4.066076 3.617352 1.516418 0.000000 15 C 4.671284 4.121619 2.677686 1.553806 0.000000 16 C 5.078916 5.054123 3.893848 2.587367 1.485177 17 C 5.808357 5.750561 4.987138 3.821165 2.457697 18 C 6.371730 5.878887 5.296744 4.361470 2.818461 19 C 5.794081 4.924895 4.472262 3.852106 2.412325 20 C 4.845204 3.857241 3.147828 2.661542 1.475363 21 C 5.491018 4.794369 2.596848 1.472674 1.574180 22 C 6.620948 6.175801 3.877814 2.617460 2.674383 23 C 8.505670 8.401155 6.079049 4.784817 4.870530 24 C 8.805692 8.377621 6.027107 4.829428 4.734176 25 C 10.207647 9.648540 7.301631 6.183460 5.979934 26 C 11.287377 10.867195 8.477658 7.327538 7.201736 27 C 12.582124 12.060245 9.680663 8.578647 8.381642 28 C 12.898042 12.167769 9.858992 8.844917 8.526640 29 C 11.974360 11.100968 8.875776 7.931916 7.532295 30 C 10.607891 9.796103 7.549424 6.561438 6.196423 31 C 14.299087 13.507594 11.220258 10.243111 9.890429 32 H 1.080202 3.134259 4.461995 4.884997 5.445664 33 H 3.149835 1.080281 2.876447 4.058194 4.417607 34 H 5.159949 5.480453 4.171697 2.768436 2.226750 35 H 7.443078 6.928842 6.316725 5.341896 3.790606 36 H 5.964053 4.894539 2.761018 2.186141 2.209845 37 H 9.275507 9.323655 7.023603 5.725047 5.841748 38 H 11.207804 10.977156 8.574237 7.378776 7.371858 39 H 13.433108 12.999475 10.595723 9.473740 9.323065 40 H 12.410242 11.385743 9.264122 8.416713 7.935214 41 H 9.934274 8.985833 6.838247 5.935292 5.485132 42 H 4.143918 2.666088 1.087416 2.175393 2.895816 43 H 3.893052 3.176947 1.093744 2.118358 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745519 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328674 0.000000 21 C 2.636847 3.726709 4.044285 3.615650 2.649895 22 C 3.096311 4.133890 4.643008 4.572930 3.880846 23 C 4.720903 5.567083 6.299797 6.603901 6.139707 24 C 4.842316 5.577529 5.999984 6.180760 5.786181 25 C 6.106167 6.669247 6.902875 7.108066 6.858667 26 C 7.185418 7.738189 8.085907 8.398505 8.166556 27 C 8.395165 8.845865 9.060563 9.374163 9.232093 28 C 8.671322 9.023202 9.011941 9.237241 9.179280 29 C 7.811020 8.135612 7.976624 8.089776 8.045874 30 C 6.495182 6.917391 6.853962 6.941747 6.802567 31 C 10.039963 10.321317 10.227072 10.456798 10.465232 32 H 5.615894 6.274306 6.965794 6.537987 5.694132 33 H 5.520086 6.125521 6.004368 4.883167 3.866490 34 H 1.082884 2.109482 3.402505 3.827952 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380940 4.358140 3.684002 2.728040 37 H 5.538265 6.326241 7.149084 7.560656 7.142145 38 H 7.237600 7.865351 8.396943 8.771688 8.476559 39 H 9.261895 9.714709 10.001623 10.371886 10.229791 40 H 8.306336 8.542869 8.202814 8.235119 8.266126 41 H 5.936955 6.333038 6.118744 6.072895 5.935523 42 H 4.305256 5.242187 5.253395 4.230483 2.932721 43 H 4.676237 5.872496 6.281185 5.509591 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096938 4.721639 3.025052 2.507420 1.400788 27 C 7.281524 5.973489 4.408037 3.778605 2.421870 28 C 7.448667 6.305939 5.209628 4.268497 2.793600 29 C 6.486126 5.516510 4.953223 3.763932 2.421399 30 C 5.124797 4.130414 3.771739 2.484810 1.400264 31 C 8.829765 7.726979 6.623923 5.706902 4.232017 32 H 6.321301 7.339924 9.052541 9.476328 10.909264 33 H 4.999064 6.449853 8.782962 8.594990 9.769454 34 H 2.969138 3.077013 4.280064 4.703065 6.054280 35 H 4.841393 5.243123 6.652496 6.263833 6.981033 36 H 1.085548 2.129266 4.483625 3.906540 4.937329 37 H 4.931063 3.482312 1.080016 2.211309 2.944223 38 H 6.291850 4.839873 2.725617 2.734130 2.161298 39 H 8.227169 6.869158 5.071900 4.655412 3.406644 40 H 6.949101 6.155189 5.896393 4.634514 3.406246 41 H 4.466440 3.729719 4.035391 2.673208 2.145416 42 H 2.752651 4.145293 6.481074 6.199358 7.341293 43 H 3.076890 4.101364 6.080545 6.111895 7.380175 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399742 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926643 13.249834 13.639904 12.770315 11.392981 33 H 11.046706 12.169659 12.156924 11.016220 9.767023 34 H 6.987733 8.268393 8.716394 7.998884 6.666686 35 H 8.113803 8.972446 8.842436 7.824498 6.827638 36 H 6.255973 7.319333 7.302888 6.216869 4.927149 37 H 2.915003 4.248628 5.283828 5.309256 4.310813 38 H 1.084743 2.134020 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599502 9.712797 9.737415 8.652862 7.386918 43 H 8.469144 9.681040 9.932967 9.029749 7.719442 31 32 33 34 35 31 C 0.000000 32 H 15.055161 0.000000 33 H 13.448031 4.165316 0.000000 34 H 10.114842 5.563430 6.090531 0.000000 35 H 9.972427 8.010229 6.995569 4.185516 0.000000 36 H 8.621953 6.890950 4.865855 3.979688 5.081199 37 H 6.626600 9.742621 9.760790 4.969232 7.443507 38 H 4.587934 11.772314 11.255416 6.879448 8.490079 39 H 2.672046 14.060919 13.148003 9.054559 9.897456 40 H 2.673184 13.251726 11.202812 8.614155 7.985144 41 H 4.603185 10.767595 8.885529 6.259248 6.130275 42 H 11.044856 5.193441 2.568808 4.792210 6.214298 43 H 11.292372 4.797417 3.536021 4.764028 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605453 2.255828 0.000000 39 H 8.318926 4.703378 2.462612 0.000000 40 H 6.540201 6.331042 4.957273 4.297940 0.000000 41 H 4.123379 4.781258 4.293427 4.957438 2.486198 42 H 2.492684 7.489864 8.827389 10.679846 8.921209 43 H 3.226471 6.963453 8.497890 10.548383 9.471166 41 42 43 41 H 0.000000 42 H 6.571034 0.000000 43 H 7.095820 1.782416 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): 0.3255880 0.0636695 0.0617263 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 2864.6325000151 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000008 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1828. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 2098 1832. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1828. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1222 351. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 2 cycles NFock= 2 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 0.000001656 -0.000000294 0.000000052 2 9 -0.000000523 -0.000002193 0.000000429 3 9 -0.000001728 0.000001356 -0.000000139 4 8 0.000001118 0.000000765 -0.000000148 5 1 0.000001224 0.000000914 -0.000000246 6 7 -0.000000565 0.000002430 -0.000000343 7 7 0.000000595 0.000001751 -0.000000315 8 7 -0.000000032 0.000002215 -0.000000330 9 7 0.000000322 -0.000000112 -0.000000216 10 7 -0.000000230 -0.000002140 0.000000259 11 6 0.000000283 0.000001970 -0.000000414 12 6 -0.000000798 0.000002508 -0.000000355 13 6 0.000000003 0.000002021 -0.000000397 14 6 0.000000308 0.000001058 -0.000000163 15 6 -0.000000555 0.000000082 -0.000000031 16 6 -0.000000383 -0.000000641 0.000000042 17 6 -0.000000912 -0.000001205 0.000000259 18 6 -0.000001967 -0.000001471 0.000000363 19 6 -0.000002317 -0.000000007 0.000000114 20 6 -0.000001462 0.000000358 0.000000083 21 6 -0.000000151 0.000000589 0.000000056 22 6 0.000000533 0.000000046 -0.000000081 23 6 0.000001670 -0.000001034 -0.000000028 24 6 0.000000803 -0.000000796 0.000000126 25 6 0.000000642 -0.000000984 0.000000151 26 6 0.000001235 -0.000001509 0.000000294 27 6 0.000001092 -0.000001667 0.000000254 28 6 0.000000206 -0.000001657 0.000000099 29 6 -0.000000542 -0.000001137 0.000000294 30 6 -0.000000254 -0.000000714 0.000000215 31 6 -0.000000121 -0.000001803 0.000000474 32 1 0.000000680 0.000001770 -0.000000338 33 1 -0.000001410 0.000002872 -0.000000401 34 1 0.000000546 -0.000000871 0.000000118 35 1 -0.000002241 -0.000001790 0.000000404 36 1 -0.000000580 0.000001107 -0.000000171 37 1 0.000002263 -0.000001382 0.000000137 38 1 0.000002020 -0.000001651 0.000000131 39 1 0.000001615 -0.000002116 0.000000243 40 1 -0.000001217 -0.000000975 0.000000222 41 1 -0.000000776 -0.000000445 0.000000077 42 1 -0.000000649 0.000002310 -0.000000339 43 1 0.000000599 0.000002474 -0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002872 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 0.000000227 RMS 0.000000047 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= 1.00D-11 DEPred=-5.63D-12 R=-1.78D+00 Trust test=-1.78D+00 RLast= 1.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.92011461D-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= 2.24700283D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001006 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 -0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 -0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 -0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 -0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 -0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 -0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27676 A8 1.95007 0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90259 -0.00000 0.00000 0.00000 0.00000 1.90259 A18 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10532 -0.00000 0.00000 -0.00000 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0.00000 -0.00599 D96 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12770 0.00000 0.00000 0.00000 0.00000 3.12770 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 -0.00000 -0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.816802D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582918 5.331188 7.264154 2 9 0 -1.126004 7.964924 3.820262 3 9 0 3.877090 9.621365 3.832048 4 8 0 3.100069 5.639926 4.899418 5 1 0 3.275072 5.388971 3.970572 6 7 0 5.296553 7.400566 0.961283 7 7 0 4.416000 5.999757 2.488741 8 7 0 4.967714 7.072059 3.097021 9 7 0 2.037258 7.549110 8.475043 10 7 0 -0.334729 9.377335 15.478897 11 6 0 4.635369 6.244813 1.209146 12 6 0 5.483614 7.895710 2.170849 13 6 0 4.926135 7.189513 4.545740 14 6 0 3.519089 6.945279 5.055735 15 6 0 2.407034 8.020738 4.910701 16 6 0 1.047496 7.532785 4.565287 17 6 0 0.103313 8.392312 4.139289 18 6 0 0.339757 9.824186 4.264433 19 6 0 1.628862 10.191340 4.202008 20 6 0 2.656127 9.361242 4.347054 21 6 0 3.043514 7.598249 6.287087 22 6 0 2.260666 6.935960 7.350814 23 6 0 0.956815 5.544697 8.846199 24 6 0 1.298787 6.773325 9.341068 25 6 0 0.947369 7.316157 10.666787 26 6 0 0.338598 6.517213 11.643154 27 6 0 0.005152 7.043001 12.881074 28 6 0 0.283806 8.385928 13.160675 29 6 0 0.897006 9.192527 12.196451 30 6 0 1.225073 8.656924 10.959988 31 6 0 -0.058824 8.935585 14.445013 32 1 0 4.306257 5.565873 0.436124 33 1 0 5.967395 8.828047 2.423258 34 1 0 0.817142 6.480074 4.671929 35 1 0 -0.478087 10.459465 4.598647 36 1 0 3.666298 8.391682 6.688359 37 1 0 0.375645 4.764098 9.314537 38 1 0 0.129778 5.471883 11.442291 39 1 0 -0.465023 6.421864 13.635054 40 1 0 1.111104 10.231527 12.420732 41 1 0 1.700054 9.271268 10.204379 42 1 0 5.297154 8.175394 4.815662 43 1 0 5.570583 6.422141 4.984036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112261 0.000000 3 F 5.953839 5.270189 0.000000 4 O 2.826490 4.942660 4.194626 0.000000 5 H 3.703296 5.101724 4.277239 0.977936 0.000000 6 N 7.602605 7.052766 3.897193 4.840795 4.145928 7 N 5.592665 6.028984 3.900121 2.769930 1.967384 8 N 5.643799 6.201103 2.868568 2.964411 2.541833 9 N 2.567461 5.643236 5.407090 4.190423 5.146712 10 N 9.355783 11.770505 12.387416 11.734200 12.703513 11 C 6.842170 6.555161 4.342315 4.042417 3.195050 12 C 6.908976 6.812665 2.884161 4.267895 3.794786 13 C 4.692573 6.144589 2.742946 2.420914 2.509737 14 C 3.351292 4.913548 2.964289 1.379840 1.912908 15 C 3.667641 3.697909 2.426224 2.479655 2.926351 16 C 3.523860 2.337929 3.592549 2.812048 3.148288 17 C 4.617845 1.340022 3.980749 4.139320 4.371336 18 C 5.543537 2.408859 3.569429 5.052777 5.326684 19 C 5.744556 3.562576 2.348675 4.833860 5.081960 20 C 5.089458 4.065924 1.350424 3.788190 4.037792 21 C 2.868373 4.858452 3.288627 2.400803 3.209481 22 C 1.744174 4.999310 4.712318 2.897178 3.853339 23 C 1.714776 5.954467 7.091470 4.492181 5.400953 24 C 2.544417 6.146447 6.716270 4.925187 5.887645 25 C 3.990230 7.182943 7.785300 6.380158 7.346532 26 C 4.704321 8.089411 9.119763 7.339846 8.292426 27 C 6.080250 9.177568 10.174711 8.674905 9.634585 28 C 6.766689 9.455586 10.072799 9.149876 10.118666 29 C 6.301426 8.704029 8.889772 8.409587 9.369489 30 C 4.984752 7.548650 7.666217 7.024842 7.983354 31 C 8.200715 10.722238 11.340051 10.581038 11.550205 32 H 7.354839 6.835006 5.306929 4.623999 3.686050 33 H 7.408504 7.280997 2.642615 4.951468 4.633576 34 H 2.937002 2.589582 4.465019 2.443227 2.779177 35 H 6.136114 2.692289 4.500851 6.010127 6.339605 36 H 3.746816 5.601274 3.116900 3.330628 4.068869 37 H 2.446052 6.533551 8.118550 5.261449 6.111882 38 H 4.425860 8.117116 9.443323 7.187494 8.107178 39 H 6.780265 9.957312 11.188819 9.467452 10.414287 40 H 7.129251 9.171163 9.043698 9.033767 9.976889 41 H 4.917608 7.102823 6.743045 6.579460 7.510876 42 H 5.280167 6.503236 2.252756 3.356008 3.545017 43 H 4.721291 6.969851 3.798687 2.592770 2.713655 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191561 6.625309 6.143148 0.000000 10 N 15.696499 14.238034 13.665323 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825895 15.431797 12 C 1.320307 2.198975 1.342515 7.193077 14.599741 13 C 3.609721 2.430433 1.454067 4.890229 12.328713 14 C 4.486781 2.878875 2.439498 3.775195 11.375812 15 C 4.932731 3.739813 3.278186 3.614375 11.002018 16 C 5.573223 4.243706 4.211434 4.033123 11.154362 17 C 6.168714 5.200760 5.147017 4.821814 11.390736 18 C 6.430752 5.864734 5.509541 5.078062 11.243612 19 C 5.634065 5.317217 4.700941 5.040535 11.475475 20 C 4.720122 4.224934 3.485165 4.550507 11.526639 21 C 5.786144 4.343539 3.762439 2.408758 9.953242 22 C 7.089328 5.400156 5.043945 1.299906 8.874803 23 C 9.189640 7.251918 7.174482 2.307117 7.768519 24 C 9.305717 7.567682 7.248337 1.377382 6.864560 25 C 10.635757 8.980242 8.574620 2.458834 5.389678 26 C 11.809489 10.034752 9.735141 3.739945 4.831830 27 C 13.046387 11.337748 10.970668 4.878392 3.509033 28 C 13.225874 11.690124 11.177762 5.072475 2.596079 29 C 12.198203 10.808179 10.191500 4.224911 3.510808 30 C 10.868739 9.434224 8.851294 2.839339 4.834513 31 C 14.589288 13.099450 12.550528 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585209 16.197253 33 H 2.150605 3.226505 2.129979 7.328421 14.507522 34 H 5.889085 4.236602 4.478619 4.134634 11.247732 35 H 7.478888 6.949302 6.586816 5.461096 10.934871 36 H 6.036510 4.890823 4.041386 2.560457 9.708413 37 H 10.047047 8.027628 8.066677 3.349926 7.732135 38 H 11.843434 9.940644 9.778022 4.093643 5.635823 39 H 13.956292 12.175502 11.873816 5.844468 3.485906 40 H 12.524029 11.290468 10.572950 4.860204 3.488904 41 H 10.093025 8.809666 8.125802 2.463765 5.654391 42 H 3.931488 3.305206 2.068721 4.940670 12.118884 43 H 4.149090 2.781720 2.084867 5.093287 12.399515 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539606 0.000000 14 C 4.066077 3.617353 1.516418 0.000000 15 C 4.671284 4.121621 2.677686 1.553806 0.000000 16 C 5.078916 5.054125 3.893848 2.587368 1.485177 17 C 5.808358 5.750566 4.987138 3.821165 2.457697 18 C 6.371733 5.878892 5.296744 4.361470 2.818461 19 C 5.794082 4.924900 4.472262 3.852106 2.412325 20 C 4.845204 3.857244 3.147828 2.661543 1.475363 21 C 5.491018 4.794370 2.596848 1.472674 1.574180 22 C 6.620950 6.175803 3.877815 2.617460 2.674382 23 C 8.505674 8.401158 6.079051 4.784819 4.870530 24 C 8.805695 8.377622 6.027109 4.829429 4.734174 25 C 10.207649 9.648541 7.301632 6.183461 5.979932 26 C 11.287381 10.867199 8.477664 7.327541 7.201733 27 C 12.582127 12.060247 9.680668 8.578650 8.381638 28 C 12.898043 12.167768 9.858992 8.844917 8.526637 29 C 11.974358 11.100964 8.875772 7.931914 7.532293 30 C 10.607889 9.796100 7.549419 6.561436 6.196422 31 C 14.299087 13.507592 11.220258 10.243111 9.890426 32 H 1.080202 3.134259 4.461995 4.884998 5.445663 33 H 3.149835 1.080281 2.876446 4.058196 4.417611 34 H 5.159949 5.480455 4.171697 2.768436 2.226750 35 H 7.443080 6.928847 6.316724 5.341896 3.790606 36 H 5.964053 4.894540 2.761017 2.186141 2.209845 37 H 9.275512 9.323659 7.023605 5.725049 5.841748 38 H 11.207811 10.977164 8.574247 7.378782 7.371854 39 H 13.433113 12.999480 10.595730 9.473743 9.323060 40 H 12.410238 11.385736 9.264114 8.416709 7.935212 41 H 9.934270 8.985827 6.838238 5.935288 5.485132 42 H 4.143918 2.666087 1.087416 2.175393 2.895814 43 H 3.893053 3.176946 1.093744 2.118358 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745519 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363624 1.328675 0.000000 21 C 2.636848 3.726708 4.044283 3.615649 2.649894 22 C 3.096310 4.133888 4.643004 4.572926 3.880845 23 C 4.720903 5.567080 6.299791 6.603897 6.139706 24 C 4.842314 5.577525 5.999976 6.180754 5.786179 25 C 6.106165 6.669240 6.902864 7.108057 6.858662 26 C 7.185411 7.738175 8.085889 8.398491 8.166549 27 C 8.395158 8.845851 9.060543 9.374148 9.232086 28 C 8.671318 9.023193 9.011927 9.237229 9.179273 29 C 7.811021 8.135610 7.976618 8.089769 8.045869 30 C 6.495184 6.917391 6.853958 6.941741 6.802564 31 C 10.039959 10.321307 10.227057 10.456785 10.465224 32 H 5.615893 6.274307 6.965795 6.537987 5.694131 33 H 5.520090 6.125527 6.004376 4.883174 3.866495 34 H 1.082884 2.109482 3.402505 3.827952 3.433445 35 H 3.300602 2.195941 1.088185 2.160659 3.330570 36 H 3.478974 4.380939 4.358138 3.684000 2.728040 37 H 5.538266 6.326239 7.149079 7.560652 7.142144 38 H 7.237590 7.865332 8.396921 8.771672 8.476552 39 H 9.261885 9.714691 10.001600 10.371868 10.229783 40 H 8.306339 8.542872 8.202812 8.235115 8.266122 41 H 5.936961 6.333045 6.118749 6.072895 5.935522 42 H 4.305255 5.242186 5.253394 4.230482 2.932720 43 H 4.676237 5.872496 6.281185 5.509591 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096939 4.721640 3.025053 2.507421 1.400789 27 C 7.281525 5.973490 4.408038 3.778606 2.421870 28 C 7.448666 6.305939 5.209629 4.268497 2.793600 29 C 6.486124 5.516509 4.953225 3.763932 2.421399 30 C 5.124795 4.130413 3.771740 2.484810 1.400264 31 C 8.829763 7.726979 6.623924 5.706903 4.232017 32 H 6.321301 7.339926 9.052545 9.476331 10.909266 33 H 4.999066 6.449855 8.782964 8.594991 9.769454 34 H 2.969138 3.077014 4.280066 4.703066 6.054281 35 H 4.841390 5.243118 6.652487 6.263822 6.981019 36 H 1.085548 2.129266 4.483625 3.906540 4.937329 37 H 4.931064 3.482312 1.080016 2.211309 2.944224 38 H 6.291853 4.839875 2.725617 2.734131 2.161298 39 H 8.227170 6.869159 5.071901 4.655412 3.406644 40 H 6.949098 6.155187 5.896395 4.634514 3.406246 41 H 4.466436 3.729717 4.035392 2.673208 2.145416 42 H 2.752650 4.145292 6.481075 6.199358 7.341293 43 H 3.076890 4.101365 6.080548 6.111898 7.380178 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926647 13.249838 13.639905 12.770314 11.392981 33 H 11.046710 12.169661 12.156922 11.016215 9.767019 34 H 6.987730 8.268390 8.716394 7.998888 6.666691 35 H 8.113779 8.972421 8.842418 7.824489 6.827633 36 H 6.255975 7.319334 7.302886 6.216865 4.927144 37 H 2.915003 4.248629 5.283830 5.309259 4.310815 38 H 1.084743 2.134020 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599506 9.712799 9.737413 8.652856 7.386911 43 H 8.469154 9.681048 9.932970 9.029745 7.719437 31 32 33 34 35 31 C 0.000000 32 H 15.055161 0.000000 33 H 13.448028 4.165316 0.000000 34 H 10.114842 5.563428 6.090534 0.000000 35 H 9.972408 8.010231 6.995576 4.185516 0.000000 36 H 8.621951 6.890950 4.865855 3.979689 5.081196 37 H 6.626602 9.742627 9.760792 4.969235 7.443499 38 H 4.587934 11.772321 11.255423 6.879442 8.490049 39 H 2.672046 14.060924 13.148006 9.054553 9.897426 40 H 2.673183 13.251723 11.202803 8.614161 7.985142 41 H 4.603185 10.767593 8.885521 6.259257 6.130281 42 H 11.044854 5.193441 2.568808 4.792210 6.214297 43 H 11.292374 4.797418 3.536018 4.764028 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605457 2.255825 0.000000 39 H 8.318928 4.703379 2.462612 0.000000 40 H 6.540195 6.331045 4.957273 4.297940 0.000000 41 H 4.123370 4.781261 4.293427 4.957438 2.486198 42 H 2.492683 7.489864 8.827398 10.679851 8.921199 43 H 3.226470 6.963456 8.497906 10.548395 9.471157 41 42 43 41 H 0.000000 42 H 6.571023 0.000000 43 H 7.095808 1.782416 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): 0.3255879 0.0636695 0.0617264 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 2864.6324913325 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000015 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 490. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 2129 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 490. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2356 41. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 4 cycles NFock= 4 Conv=0.21D-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 0.000001621 -0.000000469 -0.000000104 2 9 -0.000000749 -0.000002251 0.000000343 3 9 -0.000001851 0.000001319 -0.000000068 4 8 0.000001087 0.000000788 -0.000000126 5 1 0.000001246 0.000000865 -0.000000260 6 7 -0.000000560 0.000002488 -0.000000380 7 7 0.000000585 0.000001681 -0.000000350 8 7 -0.000000111 0.000002088 -0.000000363 9 7 0.000000155 -0.000000204 0.000000188 10 7 -0.000000254 -0.000002094 0.000000412 11 6 0.000000291 0.000001931 -0.000000170 12 6 -0.000000777 0.000002635 -0.000000413 13 6 -0.000000027 0.000002061 -0.000000315 14 6 0.000000289 0.000001159 -0.000000171 15 6 -0.000000553 0.000000263 -0.000000174 16 6 -0.000000084 -0.000000761 0.000000235 17 6 -0.000000959 -0.000001334 0.000000325 18 6 -0.000001792 -0.000001231 0.000000231 19 6 -0.000001951 -0.000000220 0.000000132 20 6 -0.000001692 0.000000408 0.000000048 21 6 -0.000000043 0.000000609 -0.000000139 22 6 0.000000532 0.000000073 -0.000000025 23 6 0.000001686 -0.000000795 0.000000111 24 6 0.000000870 -0.000000696 0.000000057 25 6 0.000000618 -0.000001027 0.000000171 26 6 0.000001416 -0.000001410 0.000000036 27 6 0.000001130 -0.000001776 0.000000227 28 6 0.000000157 -0.000001554 0.000000322 29 6 -0.000000532 -0.000001094 0.000000171 30 6 -0.000000329 -0.000000934 0.000000079 31 6 -0.000000071 -0.000001902 0.000000217 32 1 0.000000686 0.000001775 -0.000000353 33 1 -0.000001411 0.000002899 -0.000000408 34 1 0.000000518 -0.000000878 0.000000116 35 1 -0.000002380 -0.000001723 0.000000447 36 1 -0.000000617 0.000001081 -0.000000165 37 1 0.000002298 -0.000001350 0.000000089 38 1 0.000002052 -0.000001612 0.000000176 39 1 0.000001629 -0.000002146 0.000000292 40 1 -0.000001244 -0.000000938 0.000000226 41 1 -0.000000847 -0.000000462 0.000000143 42 1 -0.000000637 0.000002277 -0.000000348 43 1 0.000000605 0.000002461 -0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002899 RMS 0.000001103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000060 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= -5.55D-11 DEPred=-2.82D-12 R= 1.97D+01 Trust test= 1.97D+01 RLast= 3.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-6.00053683D-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= 2.24700289D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 -0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 -0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 -0.00000 0.00000 -0.00000 -0.00000 2.60288 R15 2.18766 0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 -0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 -0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 -0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 -0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 -0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 -0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 -0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A7 2.27676 0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 -0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 -0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 -0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 -0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10532 0.00000 0.00000 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3.13684 0.00000 0.00000 -0.00000 -0.00000 3.13684 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12770 -0.00000 0.00000 -0.00001 -0.00001 3.12769 D100 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14007 -0.00000 0.00000 0.00000 0.00000 -3.14006 D103 3.13534 -0.00000 0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 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 0.000037 0.000004 NO Predicted change in Energy=-2.636405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582878 5.331209 7.264140 2 9 0 -1.125994 7.964949 3.820216 3 9 0 3.877111 9.621367 3.832065 4 8 0 3.100052 5.639933 4.899420 5 1 0 3.275068 5.388970 3.970580 6 7 0 5.296552 7.400548 0.961294 7 7 0 4.416019 5.999733 2.488757 8 7 0 4.967716 7.072046 3.097033 9 7 0 2.037247 7.549117 8.475043 10 7 0 -0.334695 9.377305 15.478922 11 6 0 4.635385 6.244787 1.209162 12 6 0 5.483605 7.895701 2.170858 13 6 0 4.926131 7.189505 4.545751 14 6 0 3.519080 6.945283 5.055738 15 6 0 2.407032 8.020749 4.910694 16 6 0 1.047495 7.532802 4.565270 17 6 0 0.103321 8.392332 4.139255 18 6 0 0.339772 9.824205 4.264394 19 6 0 1.628880 10.191355 4.201985 20 6 0 2.656138 9.361250 4.347049 21 6 0 3.043500 7.598258 6.287086 22 6 0 2.260646 6.935972 7.350809 23 6 0 0.956782 5.544714 8.846188 24 6 0 1.298771 6.773333 9.341065 25 6 0 0.947365 7.316159 10.666790 26 6 0 0.338651 6.517194 11.643176 27 6 0 0.005214 7.042974 12.881101 28 6 0 0.283820 8.385913 13.160688 29 6 0 0.896963 9.192533 12.196446 30 6 0 1.225022 8.656937 10.959978 31 6 0 -0.058799 8.935562 14.445033 32 1 0 4.306285 5.565839 0.436142 33 1 0 5.967372 8.828046 2.423263 34 1 0 0.817133 6.480093 4.671914 35 1 0 -0.478074 10.459491 4.598592 36 1 0 3.666286 8.391688 6.688360 37 1 0 0.375600 4.764121 9.314522 38 1 0 0.129875 5.471853 11.442324 39 1 0 -0.464915 6.421820 13.635096 40 1 0 1.111026 10.231542 12.420718 41 1 0 1.699961 9.271297 10.204355 42 1 0 5.297157 8.175383 4.815673 43 1 0 5.570570 6.422128 4.984052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112259 0.000000 3 F 5.953831 5.270193 0.000000 4 O 2.826486 4.942656 4.194626 0.000000 5 H 3.703294 5.101728 4.277245 0.977936 0.000000 6 N 7.602593 7.052737 3.897201 4.840787 4.145919 7 N 5.592664 6.028994 3.900145 2.769932 1.967383 8 N 5.643795 6.201095 2.868576 2.964409 2.541827 9 N 2.567461 5.643264 5.407085 4.190420 5.146711 10 N 9.355781 11.770571 12.387420 11.734193 12.703510 11 C 6.842162 6.555155 4.342338 4.042413 3.195045 12 C 6.908966 6.812634 2.884155 4.267887 3.794777 13 C 4.692573 6.144586 2.742944 2.420913 2.509733 14 C 3.351290 4.913547 2.964286 1.379839 1.912909 15 C 3.667637 3.697909 2.426222 2.479655 2.926357 16 C 3.523854 2.337929 3.592551 2.812045 3.148294 17 C 4.617843 1.340022 3.980752 4.139317 4.371340 18 C 5.543537 2.408858 3.569429 5.052775 5.326688 19 C 5.744557 3.562578 2.348675 4.833860 5.081967 20 C 5.089454 4.065924 1.350425 3.788189 4.037798 21 C 2.868372 4.858456 3.288618 2.400801 3.209482 22 C 1.744174 4.999321 4.712311 2.897175 3.853339 23 C 1.714776 5.954485 7.091464 4.492176 5.400950 24 C 2.544417 6.146479 6.716265 4.925182 5.887642 25 C 3.990229 7.182988 7.785298 6.380152 7.346529 26 C 4.704319 8.089492 9.119762 7.339834 8.292417 27 C 6.080248 9.177653 10.174712 8.674893 9.634577 28 C 6.766687 9.455644 10.072800 9.149870 10.118663 29 C 6.301424 8.704054 8.889773 8.409587 9.369491 30 C 4.984751 7.548664 7.666215 7.024842 7.983357 31 C 8.200713 10.722301 11.340054 10.581032 11.550202 32 H 7.354832 6.835009 5.306957 4.623997 3.686047 33 H 7.408491 7.280952 2.642588 4.951459 4.633566 34 H 2.936994 2.589582 4.465022 2.443224 2.779184 35 H 6.136118 2.692287 4.500850 6.010126 6.339610 36 H 3.746818 5.601277 3.116886 3.330628 4.068869 37 H 2.446053 6.533566 8.118544 5.261445 6.111879 38 H 4.425858 8.117220 9.443320 7.187474 8.107162 39 H 6.780263 9.957417 11.188821 9.467437 10.414276 40 H 7.129250 9.171169 9.043700 9.033771 9.976894 41 H 4.917607 7.102802 6.743042 6.579467 7.510884 42 H 5.280169 6.503237 2.252750 3.356008 3.545014 43 H 4.721291 6.969848 3.798685 2.592769 2.713645 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191555 6.625312 6.143146 0.000000 10 N 15.696498 14.238036 13.665320 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825895 15.431800 12 C 1.320307 2.198976 1.342515 7.193070 14.599737 13 C 3.609721 2.430431 1.454067 4.890226 12.328706 14 C 4.486775 2.878881 2.439497 3.775194 11.375811 15 C 4.932722 3.739828 3.278187 3.614383 11.002034 16 C 5.573206 4.243720 4.211431 4.033138 11.154392 17 C 6.168689 5.200773 5.147011 4.821840 11.390789 18 C 6.430727 5.864747 5.509535 5.078092 11.243677 19 C 5.634049 5.317235 4.700940 5.040557 11.475523 20 C 4.720115 4.224953 3.485167 4.550515 11.526662 21 C 5.786138 4.343545 3.762439 2.408758 9.953244 22 C 7.089321 5.400159 5.043943 1.299907 8.874803 23 C 9.189629 7.251916 7.174477 2.307117 7.768516 24 C 9.305709 7.567682 7.248333 1.377382 6.864559 25 C 10.635751 8.980242 8.574616 2.458834 5.389677 26 C 11.809476 10.034743 9.735126 3.739941 4.831830 27 C 13.046376 11.337741 10.970655 4.878390 3.509033 28 C 13.225871 11.690125 11.177759 5.072475 2.596079 29 C 12.198207 10.808189 10.191507 4.224914 3.510808 30 C 10.868742 9.434234 8.851302 2.839344 4.834512 31 C 14.589287 13.099451 12.550525 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585212 16.197260 33 H 2.150605 3.226506 2.129980 7.328409 14.507514 34 H 5.889070 4.236614 4.478616 4.134644 11.247754 35 H 7.478862 6.949315 6.586812 5.461134 10.934956 36 H 6.036507 4.890829 4.041387 2.560455 9.708413 37 H 10.047036 8.027626 8.066673 3.349926 7.732130 38 H 11.843412 9.940626 9.777996 4.093636 5.635824 39 H 13.956278 12.175489 11.873797 5.844464 3.485907 40 H 12.524039 11.290484 10.572964 4.860209 3.488903 41 H 10.093034 8.809684 8.125820 2.463774 5.654390 42 H 3.931489 3.305207 2.068721 4.940669 12.118880 43 H 4.149093 2.781708 2.084866 5.093279 12.399497 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617345 1.516418 0.000000 15 C 4.671289 4.121607 2.677688 1.553807 0.000000 16 C 5.078917 5.054104 3.893848 2.587367 1.485177 17 C 5.808357 5.750538 4.987136 3.821165 2.457697 18 C 6.371732 5.878863 5.296744 4.361470 2.818461 19 C 5.794089 4.924876 4.472264 3.852108 2.412327 20 C 4.845215 3.857229 3.147829 2.661542 1.475362 21 C 5.491020 4.794363 2.596849 1.472674 1.574181 22 C 6.620948 6.175794 3.877814 2.617459 2.674384 23 C 8.505668 8.401148 6.079048 4.784817 4.870532 24 C 8.805692 8.377613 6.027103 4.829427 4.734181 25 C 10.207647 9.648533 7.301625 6.183459 5.979942 26 C 11.287373 10.867182 8.477642 7.327532 7.201749 27 C 12.582121 12.060233 9.680649 8.578642 8.381656 28 C 12.898044 12.167762 9.858985 8.844916 8.526651 29 C 11.974366 11.100967 8.875779 7.931919 7.532302 30 C 10.607896 9.796103 7.549428 6.561441 6.196428 31 C 14.299089 13.507588 11.220251 10.243109 9.890441 32 H 1.080202 3.134259 4.461994 4.885001 5.445674 33 H 3.149835 1.080281 2.876448 4.058184 4.417586 34 H 5.159949 5.480437 4.171696 2.768436 2.226750 35 H 7.443080 6.928818 6.316726 5.341898 3.790607 36 H 5.964055 4.894535 2.761019 2.186141 2.209845 37 H 9.275505 9.323649 7.023602 5.725047 5.841749 38 H 11.207795 10.977137 8.574212 7.378765 7.371872 39 H 13.433103 12.999460 10.595702 9.473732 9.323081 40 H 12.410251 11.385746 9.264131 8.416718 7.935218 41 H 9.934283 8.985838 6.838261 5.935300 5.485131 42 H 4.143919 2.666089 1.087416 2.175393 2.895818 43 H 3.893047 3.176954 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745521 2.359608 1.341824 0.000000 20 C 2.445112 2.738404 2.363622 1.328675 0.000000 21 C 2.636849 3.726712 4.044289 3.615654 2.649893 22 C 3.096316 4.133898 4.643017 4.572936 3.880846 23 C 4.720909 5.567095 6.299808 6.603909 6.139708 24 C 4.842329 5.577551 6.000007 6.180776 5.786186 25 C 6.106186 6.669278 6.902908 7.108089 6.858675 26 C 7.185449 7.738240 8.085960 8.398541 8.166570 27 C 8.395197 8.845918 9.060619 9.374202 9.232109 28 C 8.671345 9.023241 9.011985 9.237271 9.179292 29 C 7.811032 8.135632 7.976649 8.089794 8.045880 30 C 6.495190 6.917405 6.853979 6.941759 6.802571 31 C 10.039988 10.321359 10.227119 10.456831 10.465246 32 H 5.615902 6.274314 6.965804 6.538002 5.694149 33 H 5.520058 6.125485 6.004330 4.883132 3.866462 34 H 1.082884 2.109482 3.402504 3.827954 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380942 4.358143 3.684004 2.728037 37 H 5.538270 6.326250 7.149093 7.560663 7.142145 38 H 7.237639 7.865413 8.397006 8.771729 8.476576 39 H 9.261934 9.714773 10.001690 10.371932 10.229811 40 H 8.306341 8.542879 8.202827 8.235130 8.266130 41 H 5.936948 6.333030 6.118738 6.072891 5.935519 42 H 4.305257 5.242188 5.253398 4.230486 2.932724 43 H 4.676236 5.872495 6.281185 5.509593 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096934 4.721637 3.025053 2.507420 1.400788 27 C 7.281522 5.973488 4.408037 3.778605 2.421870 28 C 7.448667 6.305939 5.209626 4.268496 2.793599 29 C 6.486129 5.516511 4.953221 3.763931 2.421398 30 C 5.124801 4.130416 3.771736 2.484810 1.400264 31 C 8.829765 7.726979 6.623921 5.706901 4.232016 32 H 6.321305 7.339927 9.052541 9.476330 10.909268 33 H 4.999053 6.449843 8.782952 8.594979 9.769443 34 H 2.969138 3.077017 4.280070 4.703077 6.054296 35 H 4.841399 5.243135 6.652512 6.263863 6.981077 36 H 1.085548 2.129266 4.483625 3.906539 4.937327 37 H 4.931064 3.482313 1.080016 2.211308 2.944222 38 H 6.291843 4.839868 2.725620 2.734129 2.161298 39 H 8.227165 6.869156 5.071901 4.655411 3.406643 40 H 6.949107 6.155192 5.896390 4.634514 3.406246 41 H 4.466447 3.729723 4.035387 2.673208 2.145416 42 H 2.752653 4.145293 6.481074 6.199355 7.341289 43 H 3.076891 4.101362 6.080542 6.111888 7.380164 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926643 13.249836 13.639909 12.770323 11.392989 33 H 11.046689 12.169642 12.156914 11.016216 9.767019 34 H 6.987761 8.268422 8.716413 7.998893 6.666691 35 H 8.113871 8.972519 8.842494 7.824531 6.827662 36 H 6.255964 7.319325 7.302886 6.216873 4.927154 37 H 2.915006 4.248629 5.283825 5.309251 4.310808 38 H 1.084743 2.134020 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599487 9.712783 9.737410 8.652867 7.386925 43 H 8.469117 9.681014 9.932953 9.029749 7.719446 31 32 33 34 35 31 C 0.000000 32 H 15.055166 0.000000 33 H 13.448021 4.165316 0.000000 34 H 10.114862 5.563435 6.090507 0.000000 35 H 9.972490 8.010238 6.995530 4.185516 0.000000 36 H 8.621951 6.890955 4.865846 3.979689 5.081206 37 H 6.626596 9.742621 9.760781 4.969237 7.443520 38 H 4.587935 11.772310 11.255393 6.879485 8.490159 39 H 2.672046 14.060919 13.147983 9.054594 9.897543 40 H 2.673183 13.251737 11.202812 8.614157 7.985164 41 H 4.603185 10.767605 8.885531 6.259241 6.130270 42 H 11.044850 5.193442 2.568810 4.792211 6.214303 43 H 11.292357 4.797409 3.536033 4.764027 7.282511 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605438 2.255839 0.000000 39 H 8.318915 4.703382 2.462613 0.000000 40 H 6.540210 6.331035 4.957273 4.297940 0.000000 41 H 4.123392 4.781252 4.293427 4.957438 2.486198 42 H 2.492686 7.489864 8.827366 10.679826 8.921221 43 H 3.226473 6.963452 8.497851 10.548348 9.471176 41 42 43 41 H 0.000000 42 H 6.571053 0.000000 43 H 7.095839 1.782416 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): 0.3255872 0.0636694 0.0617263 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 2864.6319665195 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000066 0.000048 -0.000032 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1307. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2965 861. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1307. Iteration 1 A^-1*A deviation from orthogonality is 3.89D-15 for 2494 1722. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 4 cycles NFock= 4 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 0.000001552 -0.000000499 0.000000023 2 9 -0.000000634 -0.000002224 0.000000418 3 9 -0.000001813 0.000001345 -0.000000124 4 8 0.000001250 0.000000676 -0.000000346 5 1 0.000001171 0.000000931 -0.000000096 6 7 -0.000000446 0.000002422 -0.000000434 7 7 0.000000667 0.000001839 -0.000000299 8 7 -0.000000076 0.000002124 -0.000000440 9 7 0.000000181 -0.000000133 -0.000000010 10 7 -0.000000301 -0.000002099 0.000000383 11 6 0.000000213 0.000002016 -0.000000388 12 6 -0.000000847 0.000002495 -0.000000303 13 6 0.000000035 0.000002029 -0.000000292 14 6 0.000000183 0.000001054 -0.000000189 15 6 -0.000000535 0.000000234 0.000000037 16 6 -0.000000294 -0.000000651 0.000000091 17 6 -0.000000773 -0.000001382 0.000000225 18 6 -0.000001912 -0.000001066 0.000000339 19 6 -0.000002265 -0.000000410 0.000000183 20 6 -0.000001500 0.000000499 -0.000000020 21 6 -0.000000099 0.000000747 -0.000000113 22 6 0.000000577 0.000000033 0.000000037 23 6 0.000001739 -0.000000973 0.000000079 24 6 0.000000875 -0.000000683 0.000000049 25 6 0.000000644 -0.000000960 0.000000091 26 6 0.000001321 -0.000001533 0.000000172 27 6 0.000001049 -0.000001792 0.000000271 28 6 0.000000141 -0.000001590 0.000000266 29 6 -0.000000498 -0.000001056 0.000000228 30 6 -0.000000274 -0.000000850 0.000000124 31 6 -0.000000016 -0.000001837 0.000000340 32 1 0.000000666 0.000001760 -0.000000327 33 1 -0.000001422 0.000002845 -0.000000395 34 1 0.000000522 -0.000000865 0.000000108 35 1 -0.000002269 -0.000001816 0.000000416 36 1 -0.000000604 0.000001045 -0.000000134 37 1 0.000002277 -0.000001356 0.000000078 38 1 0.000002016 -0.000001599 0.000000156 39 1 0.000001618 -0.000002111 0.000000255 40 1 -0.000001234 -0.000000964 0.000000226 41 1 -0.000000802 -0.000000454 0.000000113 42 1 -0.000000685 0.000002302 -0.000000348 43 1 0.000000602 0.000002510 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002845 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 0.000000185 RMS 0.000000036 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= 6.82D-12 DEPred=-2.64D-11 R=-2.59D-01 Trust test=-2.59D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.29585411D-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= 2.24700267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 -0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 -0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 -0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 -0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 -0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 -0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 -0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 -0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 0.00000 0.00000 0.00000 0.00000 2.58511 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2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 -0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 -0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 -0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10532 -0.00000 0.00000 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-0.00599 D96 3.13684 0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12769 0.00000 0.00000 0.00000 0.00000 3.12769 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 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=-2.465098D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582887 5.331202 7.264144 2 9 0 -1.125997 7.964943 3.820227 3 9 0 3.877106 9.621367 3.832061 4 8 0 3.100056 5.639931 4.899418 5 1 0 3.275068 5.388970 3.970576 6 7 0 5.296557 7.400554 0.961291 7 7 0 4.416013 5.999741 2.488751 8 7 0 4.967715 7.072050 3.097029 9 7 0 2.037249 7.549115 8.475043 10 7 0 -0.334702 9.377315 15.478916 11 6 0 4.635382 6.244795 1.209156 12 6 0 5.483609 7.895703 2.170857 13 6 0 4.926131 7.189506 4.545748 14 6 0 3.519081 6.945281 5.055737 15 6 0 2.407032 8.020745 4.910696 16 6 0 1.047495 7.532798 4.565273 17 6 0 0.103319 8.392327 4.139264 18 6 0 0.339768 9.824200 4.264406 19 6 0 1.628875 10.191351 4.201993 20 6 0 2.656135 9.361248 4.347052 21 6 0 3.043503 7.598254 6.287086 22 6 0 2.260650 6.935967 7.350810 23 6 0 0.956790 5.544708 8.846192 24 6 0 1.298774 6.773330 9.341066 25 6 0 0.947365 7.316158 10.666789 26 6 0 0.338638 6.517199 11.643172 27 6 0 0.005200 7.042982 12.881095 28 6 0 0.283817 8.385918 13.160685 29 6 0 0.896973 9.192533 12.196446 30 6 0 1.225034 8.656934 10.959979 31 6 0 -0.058804 8.935570 14.445028 32 1 0 4.306279 5.565851 0.436135 33 1 0 5.967381 8.828046 2.423264 34 1 0 0.817135 6.480087 4.671915 35 1 0 -0.478077 10.459484 4.598610 36 1 0 3.666288 8.391685 6.688360 37 1 0 0.375611 4.764114 9.314527 38 1 0 0.129852 5.471860 11.442318 39 1 0 -0.464940 6.421832 13.635087 40 1 0 1.111043 10.231540 12.420719 41 1 0 1.699982 9.271290 10.204359 42 1 0 5.297155 8.175385 4.815671 43 1 0 5.570572 6.422130 4.984047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112261 0.000000 3 F 5.953834 5.270191 0.000000 4 O 2.826490 4.942657 4.194626 0.000000 5 H 3.703296 5.101727 4.277244 0.977936 0.000000 6 N 7.602599 7.052747 3.897201 4.840791 4.145923 7 N 5.592667 6.028991 3.900138 2.769932 1.967384 8 N 5.643798 6.201097 2.868574 2.964410 2.541829 9 N 2.567461 5.643257 5.407086 4.190421 5.146712 10 N 9.355781 11.770555 12.387417 11.734197 12.703512 11 C 6.842168 6.555158 4.342332 4.042416 3.195048 12 C 6.908971 6.812644 2.884158 4.267890 3.794780 13 C 4.692574 6.144587 2.742945 2.420913 2.509734 14 C 3.351292 4.913548 2.964287 1.379840 1.912909 15 C 3.667639 3.697909 2.426223 2.479655 2.926355 16 C 3.523858 2.337929 3.592550 2.812046 3.148292 17 C 4.617845 1.340022 3.980751 4.139318 4.371339 18 C 5.543538 2.408859 3.569429 5.052776 5.326686 19 C 5.744557 3.562577 2.348675 4.833860 5.081965 20 C 5.089456 4.065924 1.350424 3.788189 4.037797 21 C 2.868373 4.858455 3.288621 2.400802 3.209482 22 C 1.744174 4.999319 4.712313 2.897177 3.853339 23 C 1.714776 5.954483 7.091466 4.492179 5.400953 24 C 2.544417 6.146472 6.716266 4.925185 5.887644 25 C 3.990229 7.182978 7.785298 6.380155 7.346531 26 C 4.704320 8.089474 9.119762 7.339839 8.292421 27 C 6.080249 9.177634 10.174711 8.674898 9.634581 28 C 6.766688 9.455631 10.072799 9.149873 10.118665 29 C 6.301425 8.704047 8.889771 8.409588 9.369491 30 C 4.984751 7.548660 7.666214 7.024843 7.983357 31 C 8.200714 10.722286 11.340051 10.581035 11.550204 32 H 7.354838 6.835009 5.306950 4.623998 3.686049 33 H 7.408497 7.280966 2.642597 4.951462 4.633569 34 H 2.936999 2.589582 4.465021 2.443225 2.779181 35 H 6.136116 2.692288 4.500850 6.010126 6.339608 36 H 3.746818 5.601276 3.116890 3.330628 4.068869 37 H 2.446052 6.533565 8.118546 5.261448 6.111882 38 H 4.425859 8.117197 9.443321 7.187481 8.107168 39 H 6.780264 9.957393 11.188820 9.467443 10.414280 40 H 7.129250 9.171166 9.043697 9.033771 9.976893 41 H 4.917607 7.102805 6.743041 6.579466 7.510882 42 H 5.280169 6.503236 2.252752 3.356008 3.545015 43 H 4.721292 6.969849 3.798686 2.592769 2.713648 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191558 6.625312 6.143147 0.000000 10 N 15.696499 14.238036 13.665321 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431800 12 C 1.320307 2.198975 1.342515 7.193072 14.599738 13 C 3.609721 2.430432 1.454067 4.890227 12.328708 14 C 4.486778 2.878880 2.439497 3.775195 11.375812 15 C 4.932726 3.739823 3.278187 3.614381 11.002030 16 C 5.573213 4.243715 4.211432 4.033135 11.154385 17 C 6.168699 5.200769 5.147013 4.821833 11.390776 18 C 6.430737 5.864744 5.509537 5.078082 11.243658 19 C 5.634056 5.317230 4.700941 5.040550 11.475508 20 C 4.720119 4.224948 3.485167 4.550512 11.526655 21 C 5.786141 4.343544 3.762439 2.408758 9.953244 22 C 7.089324 5.400160 5.043944 1.299907 8.874803 23 C 9.189635 7.251919 7.174480 2.307117 7.768517 24 C 9.305713 7.567683 7.248335 1.377382 6.864560 25 C 10.635755 8.980243 8.574618 2.458834 5.389678 26 C 11.809481 10.034748 9.735130 3.739942 4.831830 27 C 13.046381 11.337744 10.970659 4.878390 3.509033 28 C 13.225873 11.690126 11.177760 5.072475 2.596079 29 C 12.198206 10.808187 10.191505 4.224914 3.510808 30 C 10.868742 9.434232 8.851300 2.839343 4.834513 31 C 14.589288 13.099452 12.550525 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585213 16.197260 33 H 2.150605 3.226506 2.129979 7.328413 14.507515 34 H 5.889075 4.236610 4.478616 4.134643 11.247752 35 H 7.478873 6.949312 6.586813 5.461121 10.934930 36 H 6.036508 4.890828 4.041387 2.560455 9.708412 37 H 10.047043 8.027629 8.066676 3.349925 7.732131 38 H 11.843421 9.940633 9.778004 4.093637 5.635824 39 H 13.956283 12.175494 11.873803 5.844465 3.485906 40 H 12.524037 11.290480 10.572960 4.860208 3.488904 41 H 10.093032 8.809680 8.125815 2.463771 5.654391 42 H 3.931489 3.305207 2.068721 4.940669 12.118880 43 H 4.149092 2.781712 2.084866 5.093282 12.399502 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617348 1.516418 0.000000 15 C 4.671289 4.121611 2.677687 1.553806 0.000000 16 C 5.078918 5.054111 3.893848 2.587367 1.485177 17 C 5.808358 5.750547 4.987136 3.821165 2.457697 18 C 6.371734 5.878874 5.296744 4.361469 2.818461 19 C 5.794088 4.924885 4.472263 3.852107 2.412326 20 C 4.845212 3.857234 3.147829 2.661542 1.475362 21 C 5.491020 4.794365 2.596849 1.472674 1.574181 22 C 6.620950 6.175798 3.877815 2.617460 2.674384 23 C 8.505673 8.401153 6.079050 4.784818 4.870533 24 C 8.805695 8.377617 6.027105 4.829428 4.734180 25 C 10.207649 9.648536 7.301627 6.183460 5.979940 26 C 11.287377 10.867187 8.477648 7.327535 7.201746 27 C 12.582125 12.060237 9.680654 8.578645 8.381652 28 C 12.898045 12.167763 9.858987 8.844917 8.526647 29 C 11.974364 11.100966 8.875777 7.931918 7.532299 30 C 10.607895 9.796102 7.549426 6.561439 6.196426 31 C 14.299090 13.507589 11.220252 10.243110 9.890437 32 H 1.080202 3.134259 4.461995 4.885001 5.445672 33 H 3.149835 1.080281 2.876448 4.058188 4.417594 34 H 5.159949 5.480442 4.171696 2.768436 2.226750 35 H 7.443082 6.928828 6.316725 5.341897 3.790606 36 H 5.964055 4.894537 2.761018 2.186141 2.209845 37 H 9.275511 9.323654 7.023604 5.725049 5.841750 38 H 11.207802 10.977145 8.574222 7.378771 7.371869 39 H 13.433108 12.999466 10.595709 9.473736 9.323077 40 H 12.410247 11.385743 9.264126 8.416716 7.935216 41 H 9.934280 8.985835 6.838255 5.935297 5.485130 42 H 4.143919 2.666088 1.087416 2.175393 2.895817 43 H 3.893049 3.176951 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359607 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636849 3.726711 4.044287 3.615652 2.649894 22 C 3.096315 4.133896 4.643013 4.572933 3.880845 23 C 4.720910 5.567092 6.299804 6.603906 6.139708 24 C 4.842327 5.577545 5.999998 6.180769 5.786184 25 C 6.106182 6.669268 6.902895 7.108078 6.858671 26 C 7.185441 7.738225 8.085941 8.398527 8.166564 27 C 8.395189 8.845902 9.060599 9.374186 9.232103 28 C 8.671339 9.023229 9.011968 9.237258 9.179286 29 C 7.811029 8.135626 7.976637 8.089784 8.045876 30 C 6.495188 6.917400 6.853970 6.941751 6.802567 31 C 10.039982 10.321346 10.227101 10.456817 10.465239 32 H 5.615900 6.274313 6.965803 6.537999 5.694145 33 H 5.520068 6.125499 6.004345 4.883146 3.866473 34 H 1.082884 2.109482 3.402504 3.827954 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380941 4.358141 3.684002 2.728037 37 H 5.538271 6.326249 7.149089 7.560660 7.142145 38 H 7.237629 7.865394 8.396984 8.771714 8.476570 39 H 9.261924 9.714754 10.001667 10.371914 10.229804 40 H 8.306340 8.542875 8.202819 8.235121 8.266125 41 H 5.936950 6.333031 6.118736 6.072888 5.935518 42 H 4.305256 5.242188 5.253397 4.230485 2.932723 43 H 4.676236 5.872495 6.281184 5.509593 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096936 4.721638 3.025053 2.507420 1.400788 27 C 7.281523 5.973488 4.408038 3.778605 2.421870 28 C 7.448667 6.305939 5.209627 4.268497 2.793600 29 C 6.486128 5.516511 4.953222 3.763931 2.421399 30 C 5.124799 4.130415 3.771737 2.484810 1.400264 31 C 8.829764 7.726979 6.623922 5.706902 4.232016 32 H 6.321305 7.339929 9.052545 9.476333 10.909270 33 H 4.999057 6.449847 8.782957 8.594983 9.769446 34 H 2.969139 3.077018 4.280072 4.703077 6.054295 35 H 4.841396 5.243129 6.652504 6.263850 6.981058 36 H 1.085548 2.129266 4.483625 3.906538 4.937327 37 H 4.931064 3.482313 1.080016 2.211308 2.944222 38 H 6.291846 4.839870 2.725620 2.734129 2.161298 39 H 8.227166 6.869157 5.071901 4.655412 3.406644 40 H 6.949104 6.155191 5.896391 4.634514 3.406246 41 H 4.466444 3.729721 4.035388 2.673208 2.145416 42 H 2.752652 4.145293 6.481075 6.199356 7.341289 43 H 3.076891 4.101363 6.080544 6.111891 7.380168 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926647 13.249839 13.639910 12.770322 11.392988 33 H 11.046694 12.169647 12.156915 11.016214 9.767018 34 H 6.987757 8.268417 8.716411 7.998894 6.666693 35 H 8.113845 8.972492 8.842470 7.824515 6.827649 36 H 6.255966 7.319327 7.302885 6.216870 4.927151 37 H 2.915006 4.248630 5.283826 5.309253 4.310810 38 H 1.084743 2.134020 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599491 9.712786 9.737410 8.652863 7.386921 43 H 8.469127 9.681023 9.932958 9.029749 7.719444 31 32 33 34 35 31 C 0.000000 32 H 15.055167 0.000000 33 H 13.448022 4.165316 0.000000 34 H 10.114860 5.563433 6.090515 0.000000 35 H 9.972465 8.010238 6.995545 4.185516 0.000000 36 H 8.621950 6.890954 4.865849 3.979690 5.081202 37 H 6.626598 9.742627 9.760786 4.969240 7.443513 38 H 4.587935 11.772317 11.255401 6.879479 8.490129 39 H 2.672046 14.060924 13.147988 9.054588 9.897511 40 H 2.673183 13.251734 11.202809 8.614159 7.985152 41 H 4.603185 10.767602 8.885528 6.259246 6.130266 42 H 11.044850 5.193442 2.568809 4.792211 6.214301 43 H 11.292361 4.797412 3.536028 4.764027 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605442 2.255836 0.000000 39 H 8.318917 4.703381 2.462613 0.000000 40 H 6.540205 6.331038 4.957273 4.297940 0.000000 41 H 4.123386 4.781254 4.293427 4.957438 2.486198 42 H 2.492685 7.489865 8.827373 10.679831 8.921215 43 H 3.226472 6.963454 8.497865 10.548360 9.471171 41 42 43 41 H 0.000000 42 H 6.571045 0.000000 43 H 7.095832 1.782416 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): 0.3255873 0.0636694 0.0617263 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 2864.6319024524 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000016 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2658 606. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2137 1820. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001678 -0.000000393 -0.000000080 2 9 -0.000000628 -0.000002214 0.000000391 3 9 -0.000001803 0.000001325 -0.000000128 4 8 0.000001111 0.000000739 -0.000000142 5 1 0.000001222 0.000000890 -0.000000242 6 7 -0.000000641 0.000002471 -0.000000367 7 7 0.000000646 0.000001711 -0.000000296 8 7 -0.000000151 0.000002112 -0.000000322 9 7 0.000000261 -0.000000145 0.000000075 10 7 -0.000000246 -0.000002102 0.000000398 11 6 0.000000333 0.000002002 -0.000000337 12 6 -0.000000748 0.000002561 -0.000000421 13 6 0.000000034 0.000002063 -0.000000329 14 6 0.000000260 0.000001002 -0.000000176 15 6 -0.000000579 0.000000299 -0.000000002 16 6 -0.000000193 -0.000000738 0.000000170 17 6 -0.000000928 -0.000001353 0.000000292 18 6 -0.000001909 -0.000001181 0.000000256 19 6 -0.000002107 -0.000000299 0.000000171 20 6 -0.000001557 0.000000470 0.000000024 21 6 -0.000000103 0.000000613 -0.000000137 22 6 0.000000481 0.000000027 -0.000000078 23 6 0.000001650 -0.000000918 0.000000054 24 6 0.000000869 -0.000000702 0.000000054 25 6 0.000000636 -0.000001022 0.000000134 26 6 0.000001319 -0.000001474 0.000000223 27 6 0.000001146 -0.000001673 0.000000256 28 6 0.000000157 -0.000001526 0.000000325 29 6 -0.000000594 -0.000001169 0.000000264 30 6 -0.000000310 -0.000000772 0.000000185 31 6 -0.000000041 -0.000001957 0.000000090 32 1 0.000000691 0.000001767 -0.000000311 33 1 -0.000001415 0.000002891 -0.000000399 34 1 0.000000520 -0.000000869 0.000000131 35 1 -0.000002326 -0.000001777 0.000000406 36 1 -0.000000594 0.000001086 -0.000000142 37 1 0.000002284 -0.000001361 0.000000092 38 1 0.000002065 -0.000001631 0.000000162 39 1 0.000001663 -0.000002132 0.000000255 40 1 -0.000001256 -0.000000972 0.000000196 41 1 -0.000000839 -0.000000447 0.000000102 42 1 -0.000000658 0.000002306 -0.000000349 43 1 0.000000598 0.000002492 -0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002891 RMS 0.000001103 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 0.000000049 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= -1.64D-11 DEPred=-2.47D-12 R= 6.64D+00 Trust test= 6.64D+00 RLast= 3.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-5.41850879D-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= 2.24700275D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003847 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 -0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 -0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 -0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 0.00000 0.00000 -0.00000 -0.00000 2.60287 R15 2.18766 0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 -0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 -0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 -0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 -0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 -0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 -0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 -0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 -0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 -0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A7 2.27677 0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 -0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 -0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90258 0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 -0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 -0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 -0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10532 -0.00000 0.00000 0.00000 0.00000 2.10533 A26 2.03695 0.00000 0.00000 -0.00000 -0.00000 2.03695 A27 2.14564 -0.00000 0.00000 -0.00000 -0.00000 2.14564 A28 1.94359 0.00000 0.00000 0.00000 0.00000 1.94359 A29 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A30 2.10555 0.00000 0.00000 -0.00000 -0.00000 2.10554 A31 2.10126 -0.00000 0.00000 0.00000 0.00000 2.10126 A32 2.08428 0.00000 0.00000 0.00000 0.00000 2.08428 A33 2.09755 0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11204 0.00000 0.00000 -0.00000 -0.00000 2.11203 A35 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A36 2.07906 0.00000 0.00000 0.00000 0.00000 2.07906 A37 2.00525 -0.00000 0.00000 0.00000 0.00000 2.00525 A38 2.06947 0.00000 0.00000 -0.00000 -0.00000 2.06947 A39 2.18534 -0.00000 0.00000 -0.00000 -0.00000 2.18534 A40 2.17335 -0.00000 0.00000 -0.00000 -0.00000 2.17334 A41 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 A42 2.13774 -0.00000 0.00000 -0.00000 -0.00000 2.13774 A43 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 A44 2.18258 -0.00000 0.00000 -0.00000 -0.00000 2.18258 A45 2.03519 0.00000 0.00000 -0.00000 -0.00000 2.03519 A46 2.13598 0.00000 0.00000 0.00000 0.00000 2.13598 A47 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A48 1.94494 0.00000 0.00000 0.00000 0.00000 1.94494 A49 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A50 2.19265 -0.00000 0.00000 -0.00000 -0.00000 2.19265 A51 2.09703 0.00000 0.00000 0.00000 0.00000 2.09703 A52 1.93297 0.00000 0.00000 -0.00000 -0.00000 1.93297 A53 2.10199 -0.00000 0.00000 0.00000 0.00000 2.10199 A54 2.24822 0.00000 0.00000 -0.00000 -0.00000 2.24822 A55 1.99592 0.00000 0.00000 0.00000 0.00000 1.99592 A56 2.07780 0.00000 0.00000 0.00000 0.00000 2.07780 A57 2.20944 -0.00000 0.00000 -0.00000 -0.00000 2.20944 A58 2.11776 -0.00000 0.00000 -0.00000 -0.00000 2.11776 A59 2.08670 0.00000 0.00000 0.00000 0.00000 2.08670 A60 2.07872 -0.00000 0.00000 0.00000 0.00000 2.07872 A61 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A62 2.09928 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00001 -0.00001 1.17345 D78 -1.98083 -0.00000 0.00000 -0.00001 -0.00001 -1.98085 D79 -2.75551 0.00000 0.00000 -0.00001 -0.00001 -2.75552 D80 0.37339 0.00000 0.00000 -0.00001 -0.00001 0.37337 D81 0.01167 -0.00000 0.00000 0.00000 0.00000 0.01168 D82 -3.13821 0.00000 0.00000 0.00000 0.00000 -3.13820 D83 -3.12471 -0.00000 0.00000 0.00001 0.00001 -3.12471 D84 0.00859 0.00000 0.00000 0.00001 0.00001 0.00860 D85 -3.00735 0.00000 0.00000 0.00006 0.00006 -3.00729 D86 0.13494 0.00000 0.00000 0.00006 0.00006 0.13500 D87 0.14288 0.00000 0.00000 0.00006 0.00006 0.14294 D88 -2.99802 0.00000 0.00000 0.00006 0.00006 -2.99795 D89 -3.13341 -0.00000 0.00000 0.00000 0.00000 -3.13341 D90 0.01837 0.00000 0.00000 0.00001 0.00001 0.01837 D91 0.00748 -0.00000 0.00000 0.00000 0.00000 0.00748 D92 -3.12393 0.00000 0.00000 0.00001 0.00001 -3.12392 D93 3.13492 0.00000 0.00000 -0.00000 -0.00000 3.13491 D94 -0.00544 0.00000 0.00000 -0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 0.00000 -0.00000 -0.00000 -0.00599 D96 3.13684 0.00000 0.00000 -0.00000 -0.00000 3.13683 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12769 -0.00000 0.00000 -0.00001 -0.00001 3.12769 D100 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14006 D103 3.13534 -0.00000 0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00337 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.851515D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582846 5.331222 7.264130 2 9 0 -1.125987 7.964971 3.820182 3 9 0 3.877128 9.621369 3.832080 4 8 0 3.100037 5.639937 4.899420 5 1 0 3.275063 5.388969 3.970582 6 7 0 5.296554 7.400539 0.961302 7 7 0 4.416033 5.999717 2.488767 8 7 0 4.967718 7.072037 3.097041 9 7 0 2.037239 7.549120 8.475043 10 7 0 -0.334668 9.377288 15.478940 11 6 0 4.635399 6.244771 1.209171 12 6 0 5.483599 7.895695 2.170866 13 6 0 4.926127 7.189497 4.545759 14 6 0 3.519072 6.945283 5.055740 15 6 0 2.407030 8.020756 4.910690 16 6 0 1.047494 7.532815 4.565256 17 6 0 0.103328 8.392349 4.139231 18 6 0 0.339784 9.824221 4.264369 19 6 0 1.628894 10.191366 4.201972 20 6 0 2.656147 9.361256 4.347049 21 6 0 3.043490 7.598260 6.287085 22 6 0 2.260629 6.935977 7.350806 23 6 0 0.956755 5.544724 8.846180 24 6 0 1.298758 6.773338 9.341063 25 6 0 0.947360 7.316159 10.666792 26 6 0 0.338694 6.517178 11.643195 27 6 0 0.005264 7.042955 12.881124 28 6 0 0.283831 8.385905 13.160698 29 6 0 0.896927 9.192540 12.196439 30 6 0 1.224980 8.656948 10.959967 31 6 0 -0.058780 8.935549 14.445047 32 1 0 4.306307 5.565818 0.436152 33 1 0 5.967356 8.828046 2.423270 34 1 0 0.817126 6.480107 4.671900 35 1 0 -0.478062 10.459511 4.598558 36 1 0 3.666277 8.391688 6.688362 37 1 0 0.375563 4.764137 9.314511 38 1 0 0.129953 5.471828 11.442353 39 1 0 -0.464827 6.421788 13.635132 40 1 0 1.110959 10.231558 12.420700 41 1 0 1.699883 9.271319 10.204331 42 1 0 5.297158 8.175373 4.815682 43 1 0 5.570559 6.422116 4.984063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112259 0.000000 3 F 5.953827 5.270195 0.000000 4 O 2.826487 4.942653 4.194626 0.000000 5 H 3.703295 5.101729 4.277250 0.977936 0.000000 6 N 7.602588 7.052716 3.897207 4.840783 4.145914 7 N 5.592667 6.029003 3.900163 2.769934 1.967384 8 N 5.643795 6.201089 2.868582 2.964407 2.541824 9 N 2.567461 5.643285 5.407080 4.190418 5.146711 10 N 9.355779 11.770619 12.387419 11.734191 12.703509 11 C 6.842162 6.555153 4.342355 4.042412 3.195043 12 C 6.908961 6.812611 2.884152 4.267882 3.794771 13 C 4.692575 6.144584 2.742943 2.420913 2.509730 14 C 3.351291 4.913547 2.964284 1.379839 1.912910 15 C 3.667635 3.697908 2.426222 2.479654 2.926360 16 C 3.523853 2.337929 3.592552 2.812044 3.148297 17 C 4.617842 1.340022 3.980753 4.139315 4.371343 18 C 5.543537 2.408858 3.569429 5.052773 5.326690 19 C 5.744557 3.562579 2.348675 4.833861 5.081971 20 C 5.089451 4.065923 1.350425 3.788189 4.037802 21 C 2.868372 4.858459 3.288613 2.400801 3.209483 22 C 1.744174 4.999330 4.712306 2.897175 3.853339 23 C 1.714776 5.954500 7.091460 4.492176 5.400951 24 C 2.544416 6.146503 6.716261 4.925180 5.887642 25 C 3.990228 7.183021 7.785295 6.380150 7.346529 26 C 4.704319 8.089557 9.119760 7.339828 8.292413 27 C 6.080248 9.177719 10.174711 8.674888 9.634574 28 C 6.766686 9.455687 10.072798 9.149867 10.118662 29 C 6.301423 8.704068 8.889769 8.409588 9.369493 30 C 4.984750 7.548670 7.666210 7.024844 7.983360 31 C 8.200712 10.722347 11.340052 10.581029 11.550202 32 H 7.354833 6.835014 5.306978 4.623997 3.686046 33 H 7.408484 7.280918 2.642567 4.951452 4.633559 34 H 2.936992 2.589581 4.465024 2.443223 2.779188 35 H 6.136120 2.692286 4.500850 6.010125 6.339613 36 H 3.746819 5.601280 3.116876 3.330627 4.068869 37 H 2.446053 6.533578 8.118541 5.261446 6.111881 38 H 4.425858 8.117305 9.443319 7.187464 8.107155 39 H 6.780263 9.957500 11.188821 9.467430 10.414271 40 H 7.129249 9.171165 9.043695 9.033774 9.976899 41 H 4.917606 7.102777 6.743034 6.579472 7.510890 42 H 5.280171 6.503236 2.252746 3.356008 3.545012 43 H 4.721294 6.969846 3.798683 2.592768 2.713640 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350639 0.000000 9 N 8.191552 6.625316 6.143144 0.000000 10 N 15.696496 14.238038 13.665317 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825897 15.431803 12 C 1.320307 2.198976 1.342515 7.193064 14.599732 13 C 3.609721 2.430430 1.454067 4.890223 12.328699 14 C 4.486772 2.878887 2.439496 3.775193 11.375810 15 C 4.932716 3.739840 3.278188 3.614388 11.002044 16 C 5.573194 4.243731 4.211428 4.033150 11.154414 17 C 6.168673 5.200783 5.147007 4.821858 11.390827 18 C 6.430712 5.864759 5.509532 5.078111 11.243719 19 C 5.634039 5.317250 4.700940 5.040570 11.475552 20 C 4.720111 4.224969 3.485170 4.550519 11.526674 21 C 5.786135 4.343552 3.762439 2.408758 9.953244 22 C 7.089317 5.400164 5.043942 1.299907 8.874803 23 C 9.189625 7.251919 7.174476 2.307117 7.768514 24 C 9.305705 7.567685 7.248331 1.377382 6.864559 25 C 10.635748 8.980245 8.574613 2.458834 5.389677 26 C 11.809468 10.034740 9.735116 3.739939 4.831830 27 C 13.046370 11.337738 10.970646 4.878388 3.509033 28 C 13.225868 11.690128 11.177756 5.072475 2.596079 29 C 12.198208 10.808197 10.191512 4.224917 3.510808 30 C 10.868743 9.434243 8.851307 2.839348 4.834512 31 C 14.589285 13.099454 12.550522 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585216 16.197266 33 H 2.150605 3.226506 2.129980 7.328399 14.507505 34 H 5.889059 4.236624 4.478614 4.134654 11.247772 35 H 7.478846 6.949327 6.586809 5.461159 10.935012 36 H 6.036505 4.890834 4.041387 2.560453 9.708410 37 H 10.047033 8.027629 8.066673 3.349926 7.732126 38 H 11.843400 9.940617 9.777979 4.093630 5.635824 39 H 13.956269 12.175484 11.873783 5.844461 3.485906 40 H 12.524044 11.290496 10.572974 4.860214 3.488903 41 H 10.093039 8.809698 8.125833 2.463781 5.654390 42 H 3.931490 3.305207 2.068721 4.940667 12.118875 43 H 4.149095 2.781700 2.084865 5.093274 12.399484 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479921 2.539608 0.000000 14 C 4.066079 3.617340 1.516419 0.000000 15 C 4.671295 4.121596 2.677689 1.553808 0.000000 16 C 5.078920 5.054089 3.893847 2.587367 1.485176 17 C 5.808357 5.750517 4.987135 3.821164 2.457697 18 C 6.371735 5.878843 5.296743 4.361470 2.818461 19 C 5.794096 4.924860 4.472265 3.852109 2.412328 20 C 4.845225 3.857218 3.147830 2.661542 1.475362 21 C 5.491022 4.794357 2.596850 1.472674 1.574181 22 C 6.620950 6.175789 3.877814 2.617459 2.674386 23 C 8.505669 8.401143 6.079047 4.784817 4.870535 24 C 8.805693 8.377607 6.027100 4.829426 4.734186 25 C 10.207649 9.648527 7.301621 6.183458 5.979949 26 C 11.287371 10.867169 8.477626 7.327526 7.201762 27 C 12.582120 12.060222 9.680634 8.578637 8.381669 28 C 12.898046 12.167756 9.858979 8.844915 8.526660 29 C 11.974371 11.100967 8.875783 7.931922 7.532305 30 C 10.607902 9.796103 7.549435 6.561444 6.196429 31 C 14.299091 13.507582 11.220245 10.243108 9.890451 32 H 1.080202 3.134259 4.461994 4.885004 5.445684 33 H 3.149835 1.080281 2.876449 4.058176 4.417567 34 H 5.159951 5.480423 4.171695 2.768436 2.226750 35 H 7.443082 6.928798 6.316727 5.341900 3.790608 36 H 5.964058 4.894531 2.761020 2.186140 2.209844 37 H 9.275506 9.323645 7.023603 5.725048 5.841751 38 H 11.207788 10.977119 8.574187 7.378755 7.371888 39 H 13.433099 12.999445 10.595682 9.473725 9.323097 40 H 12.410259 11.385751 9.264142 8.416724 7.935219 41 H 9.934292 8.985845 6.838280 5.935308 5.485125 42 H 4.143920 2.666089 1.087416 2.175394 2.895821 43 H 3.893043 3.176960 1.093744 2.118358 3.545272 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456649 0.000000 19 C 2.745523 2.359608 1.341825 0.000000 20 C 2.445112 2.738403 2.363621 1.328675 0.000000 21 C 2.636850 3.726715 4.044292 3.615657 2.649893 22 C 3.096320 4.133906 4.643025 4.572942 3.880846 23 C 4.720916 5.567106 6.299820 6.603917 6.139709 24 C 4.842341 5.577571 6.000027 6.180790 5.786190 25 C 6.106202 6.669305 6.902937 7.108108 6.858682 26 C 7.185481 7.738290 8.086012 8.398575 8.166585 27 C 8.395229 8.845969 9.060673 9.374238 9.232125 28 C 8.671365 9.023275 9.012022 9.237297 9.179303 29 C 7.811038 8.135644 7.976663 8.089804 8.045884 30 C 6.495191 6.917410 6.853986 6.941763 6.802571 31 C 10.040009 10.321395 10.227159 10.456859 10.465258 32 H 5.615910 6.274322 6.965813 6.538015 5.694164 33 H 5.520034 6.125454 6.004296 4.883101 3.866439 34 H 1.082884 2.109482 3.402504 3.827956 3.433445 35 H 3.300602 2.195940 1.088186 2.160659 3.330568 36 H 3.478975 4.380945 4.358147 3.684007 2.728034 37 H 5.538275 6.326259 7.149102 7.560668 7.142146 38 H 7.237680 7.865478 8.397071 8.771772 8.476594 39 H 9.261974 9.714837 10.001757 10.371977 10.229831 40 H 8.306338 8.542877 8.202827 8.235130 8.266128 41 H 5.936933 6.333010 6.118718 6.072877 5.935510 42 H 4.305257 5.242188 5.253399 4.230489 2.932726 43 H 4.676235 5.872493 6.281185 5.509595 4.187855 21 22 23 24 25 21 C 0.000000 22 C 1.477494 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540215 1.475023 0.000000 26 C 6.096931 4.721635 3.025055 2.507419 1.400788 27 C 7.281519 5.973486 4.408038 3.778604 2.421870 28 C 7.448668 6.305939 5.209625 4.268496 2.793599 29 C 6.486133 5.516513 4.953218 3.763931 2.421398 30 C 5.124805 4.130418 3.771734 2.484810 1.400264 31 C 8.829765 7.726979 6.623919 5.706901 4.232015 32 H 6.321310 7.339930 9.052543 9.476334 10.909272 33 H 4.999044 6.449834 8.782944 8.594969 9.769433 34 H 2.969139 3.077020 4.280076 4.703087 6.054310 35 H 4.841405 5.243146 6.652527 6.263889 6.981114 36 H 1.085548 2.129266 4.483625 3.906537 4.937325 37 H 4.931064 3.482313 1.080016 2.211308 2.944220 38 H 6.291836 4.839863 2.725625 2.734128 2.161297 39 H 8.227160 6.869153 5.071903 4.655411 3.406643 40 H 6.949112 6.155195 5.896387 4.634514 3.406246 41 H 4.466455 3.729727 4.035384 2.673208 2.145417 42 H 2.752655 4.145294 6.481074 6.199353 7.341285 43 H 3.076892 4.101361 6.080540 6.111882 7.380155 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722482 2.455986 1.438417 2.456758 3.724438 32 H 11.926645 13.249839 13.639915 12.770331 11.392996 33 H 11.046672 12.169626 12.156904 11.016212 9.767016 34 H 6.987791 8.268450 8.716430 7.998896 6.666691 35 H 8.113938 8.972589 8.842543 7.824552 6.827672 36 H 6.255955 7.319317 7.302884 6.216878 4.927160 37 H 2.915010 4.248631 5.283822 5.309245 4.310802 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083499 42 H 8.599471 9.712768 9.737405 8.652874 7.386934 43 H 8.469091 9.680988 9.932941 9.029754 7.719454 31 32 33 34 35 31 C 0.000000 32 H 15.055173 0.000000 33 H 13.448011 4.165316 0.000000 34 H 10.114880 5.563442 6.090487 0.000000 35 H 9.972543 8.010246 6.995496 4.185516 0.000000 36 H 8.621949 6.890959 4.865838 3.979689 5.081212 37 H 6.626593 9.742623 9.760774 4.969241 7.443532 38 H 4.587935 11.772309 11.255369 6.879525 8.490241 39 H 2.672045 14.060921 13.147962 9.054630 9.897629 40 H 2.673183 13.251747 11.202814 8.614152 7.985165 41 H 4.603185 10.767614 8.885535 6.259226 6.130248 42 H 11.044845 5.193443 2.568810 4.792212 6.214306 43 H 11.292344 4.797403 3.536044 4.764026 7.282513 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605422 2.255852 0.000000 39 H 8.318903 4.703386 2.462614 0.000000 40 H 6.540220 6.331028 4.957273 4.297940 0.000000 41 H 4.123408 4.781244 4.293426 4.957438 2.486198 42 H 2.492688 7.489866 8.827340 10.679805 8.921236 43 H 3.226475 6.963452 8.497809 10.548312 9.471191 41 42 43 41 H 0.000000 42 H 6.571075 0.000000 43 H 7.095865 1.782416 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): 0.3255865 0.0636694 0.0617262 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 2864.6313828389 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000069 0.000050 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2513 1767. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2236 2145. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 4 cycles NFock= 4 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 0.000001585 -0.000000519 0.000000009 2 9 -0.000000613 -0.000002211 0.000000428 3 9 -0.000001819 0.000001355 -0.000000144 4 8 0.000001283 0.000000663 -0.000000394 5 1 0.000001154 0.000000927 -0.000000054 6 7 -0.000000440 0.000002397 -0.000000435 7 7 0.000000605 0.000001846 -0.000000285 8 7 -0.000000087 0.000002087 -0.000000402 9 7 0.000000150 -0.000000067 0.000000067 10 7 -0.000000327 -0.000002078 0.000000419 11 6 0.000000247 0.000002078 -0.000000418 12 6 -0.000000811 0.000002495 -0.000000359 13 6 0.000000047 0.000002049 -0.000000277 14 6 0.000000121 0.000000973 -0.000000177 15 6 -0.000000498 0.000000292 0.000000134 16 6 -0.000000259 -0.000000674 0.000000081 17 6 -0.000000828 -0.000001465 0.000000216 18 6 -0.000001929 -0.000000910 0.000000318 19 6 -0.000002205 -0.000000578 0.000000251 20 6 -0.000001549 0.000000581 -0.000000109 21 6 -0.000000076 0.000000786 -0.000000200 22 6 0.000000541 -0.000000039 0.000000024 23 6 0.000001753 -0.000000943 0.000000099 24 6 0.000000856 -0.000000703 0.000000064 25 6 0.000000648 -0.000000973 0.000000079 26 6 0.000001331 -0.000001540 0.000000137 27 6 0.000001026 -0.000001843 0.000000238 28 6 0.000000131 -0.000001558 0.000000307 29 6 -0.000000464 -0.000001040 0.000000193 30 6 -0.000000264 -0.000000858 0.000000108 31 6 0.000000007 -0.000001854 0.000000316 32 1 0.000000648 0.000001763 -0.000000303 33 1 -0.000001406 0.000002838 -0.000000384 34 1 0.000000524 -0.000000868 0.000000108 35 1 -0.000002277 -0.000001832 0.000000430 36 1 -0.000000600 0.000001031 -0.000000116 37 1 0.000002295 -0.000001335 0.000000069 38 1 0.000002017 -0.000001574 0.000000147 39 1 0.000001602 -0.000002111 0.000000259 40 1 -0.000001227 -0.000000962 0.000000229 41 1 -0.000000797 -0.000000472 0.000000130 42 1 -0.000000696 0.000002318 -0.000000344 43 1 0.000000599 0.000002528 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002838 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 0.000000186 RMS 0.000000047 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= 4.55D-13 DEPred=-2.85D-11 R=-1.59D-02 Trust test=-1.59D-02 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52126 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-3.73679092D-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= 2.24700255D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60287 -0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 -0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 -0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 -0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 -0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 -0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 -0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 -0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 -0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 -0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10533 -0.00000 0.00000 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2.09928 A63 2.07689 0.00000 0.00000 -0.00000 -0.00000 2.07689 A64 2.08816 -0.00000 0.00000 0.00000 0.00000 2.08816 A65 2.10397 0.00000 0.00000 -0.00000 -0.00000 2.10397 A66 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A67 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A68 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A69 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A70 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A71 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A72 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A73 2.10547 0.00000 0.00000 0.00000 0.00000 2.10547 A74 2.07582 -0.00000 0.00000 -0.00000 -0.00000 2.07582 A75 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A76 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 A77 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D2 3.14040 0.00000 0.00000 0.00000 0.00000 3.14040 D3 -0.01220 -0.00000 0.00000 0.00000 0.00000 -0.01220 D4 3.12468 -0.00000 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0.00002 1.19652 D23 2.27395 0.00000 0.00000 0.00003 0.00003 2.27398 D24 0.12415 0.00000 0.00000 0.00003 0.00003 0.12418 D25 -1.95425 0.00000 0.00000 0.00003 0.00003 -1.95422 D26 -0.00626 -0.00000 0.00000 -0.00000 -0.00000 -0.00626 D27 -3.13653 -0.00000 0.00000 -0.00000 -0.00000 -3.13653 D28 -0.00356 0.00000 0.00000 0.00000 0.00000 -0.00356 D29 -3.13754 0.00000 0.00000 0.00000 0.00000 -3.13754 D30 1.19150 0.00000 0.00000 0.00000 0.00000 1.19151 D31 -1.32025 0.00000 0.00000 0.00000 0.00000 -1.32025 D32 -2.62308 0.00000 0.00000 0.00000 0.00000 -2.62308 D33 -2.98486 0.00000 0.00000 0.00000 0.00000 -2.98486 D34 0.78657 0.00000 0.00000 -0.00000 -0.00000 0.78657 D35 -0.51626 0.00000 0.00000 0.00000 0.00000 -0.51626 D36 -0.88075 0.00000 0.00000 0.00000 0.00000 -0.88075 D37 2.89068 0.00000 0.00000 -0.00000 -0.00000 2.89068 D38 1.58785 0.00000 0.00000 0.00000 0.00000 1.58785 D39 -0.04510 0.00000 0.00000 0.00000 0.00000 -0.04509 D40 -2.56303 0.00000 0.00000 0.00000 0.00000 -2.56303 D41 2.45539 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0.00000 0.00000 -0.19238 D60 -2.54931 -0.00000 0.00000 0.00000 0.00000 -2.54930 D61 2.32753 -0.00000 0.00000 -0.00000 -0.00000 2.32753 D62 -0.02939 -0.00000 0.00000 -0.00000 -0.00000 -0.02939 D63 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D64 -0.20508 -0.00000 0.00000 0.00000 0.00000 -0.20508 D65 -0.01840 0.00000 0.00000 0.00000 0.00000 -0.01840 D66 2.92186 -0.00000 0.00000 0.00000 0.00000 2.92186 D67 -2.82269 -0.00000 0.00000 0.00000 0.00000 -2.82269 D68 0.53623 -0.00000 0.00000 0.00000 0.00000 0.53623 D69 0.51590 0.00000 0.00000 0.00000 0.00000 0.51590 D70 -2.40837 0.00000 0.00000 0.00000 0.00000 -2.40836 D71 -0.28212 0.00000 0.00000 -0.00000 -0.00000 -0.28212 D72 2.62558 -0.00000 0.00000 -0.00000 -0.00000 2.62557 D73 2.72194 -0.00000 0.00000 -0.00001 -0.00001 2.72193 D74 -0.25476 -0.00000 0.00000 -0.00000 -0.00000 -0.25477 D75 -0.14305 0.00000 0.00000 0.00001 0.00001 -0.14304 D76 2.98583 0.00000 0.00000 0.00002 0.00002 2.98585 D77 1.17345 0.00000 0.00000 0.00001 0.00001 1.17346 D78 -1.98085 0.00000 0.00000 0.00001 0.00001 -1.98083 D79 -2.75552 -0.00000 0.00000 0.00001 0.00001 -2.75551 D80 0.37337 0.00000 0.00000 0.00001 0.00001 0.37338 D81 0.01168 -0.00000 0.00000 -0.00000 -0.00000 0.01167 D82 -3.13820 -0.00000 0.00000 -0.00000 -0.00000 -3.13821 D83 -3.12471 0.00000 0.00000 -0.00000 -0.00000 -3.12471 D84 0.00860 -0.00000 0.00000 -0.00000 -0.00000 0.00859 D85 -3.00729 -0.00000 0.00000 -0.00004 -0.00004 -3.00733 D86 0.13500 -0.00000 0.00000 -0.00004 -0.00004 0.13496 D87 0.14294 -0.00000 0.00000 -0.00004 -0.00004 0.14289 D88 -2.99795 -0.00000 0.00000 -0.00004 -0.00004 -2.99800 D89 -3.13341 0.00000 0.00000 -0.00000 -0.00000 -3.13341 D90 0.01837 -0.00000 0.00000 -0.00000 -0.00000 0.01837 D91 0.00748 0.00000 0.00000 -0.00000 -0.00000 0.00748 D92 -3.12392 -0.00000 0.00000 -0.00001 -0.00001 -3.12392 D93 3.13491 -0.00000 0.00000 0.00000 0.00000 3.13491 D94 -0.00544 -0.00000 0.00000 0.00000 0.00000 -0.00544 D95 -0.00599 0.00000 0.00000 0.00000 0.00000 -0.00599 D96 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12769 0.00000 0.00000 0.00000 0.00000 3.12769 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.790454D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582882 5.331204 7.264143 2 9 0 -1.125995 7.964954 3.820224 3 9 0 3.877112 9.621366 3.832065 4 8 0 3.100052 5.639930 4.899418 5 1 0 3.275063 5.388970 3.970575 6 7 0 5.296558 7.400551 0.961292 7 7 0 4.416010 5.999739 2.488751 8 7 0 4.967715 7.072046 3.097030 9 7 0 2.037248 7.549114 8.475043 10 7 0 -0.334702 9.377312 15.478917 11 6 0 4.635380 6.244794 1.209156 12 6 0 5.483611 7.895699 2.170858 13 6 0 4.926131 7.189502 4.545749 14 6 0 3.519080 6.945280 5.055737 15 6 0 2.407033 8.020746 4.910695 16 6 0 1.047496 7.532802 4.565272 17 6 0 0.103322 8.392334 4.139262 18 6 0 0.339774 9.824207 4.264406 19 6 0 1.628882 10.191355 4.201994 20 6 0 2.656140 9.361249 4.347053 21 6 0 3.043502 7.598253 6.287086 22 6 0 2.260648 6.935967 7.350810 23 6 0 0.956786 5.544710 8.846190 24 6 0 1.298772 6.773331 9.341065 25 6 0 0.947364 7.316158 10.666789 26 6 0 0.338656 6.517193 11.643178 27 6 0 0.005217 7.042975 12.881102 28 6 0 0.283817 8.385917 13.160685 29 6 0 0.896954 9.192537 12.196440 30 6 0 1.225015 8.656939 10.959972 31 6 0 -0.058804 8.935568 14.445029 32 1 0 4.306275 5.565851 0.436134 33 1 0 5.967385 8.828040 2.423266 34 1 0 0.817133 6.480092 4.671913 35 1 0 -0.478070 10.459492 4.598610 36 1 0 3.666289 8.391683 6.688361 37 1 0 0.375604 4.764117 9.314525 38 1 0 0.129885 5.471850 11.442330 39 1 0 -0.464907 6.421821 13.635100 40 1 0 1.111010 10.231549 12.420707 41 1 0 1.699948 9.271299 10.204346 42 1 0 5.297158 8.175379 4.815672 43 1 0 5.570570 6.422123 4.984047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112262 0.000000 3 F 5.953834 5.270192 0.000000 4 O 2.826489 4.942657 4.194627 0.000000 5 H 3.703296 5.101726 4.277245 0.977936 0.000000 6 N 7.602599 7.052746 3.897201 4.840791 4.145924 7 N 5.592667 6.028989 3.900138 2.769932 1.967385 8 N 5.643798 6.201096 2.868574 2.964409 2.541830 9 N 2.567461 5.643258 5.407085 4.190421 5.146711 10 N 9.355781 11.770557 12.387417 11.734196 12.703511 11 C 6.842168 6.555156 4.342333 4.042416 3.195049 12 C 6.908970 6.812643 2.884158 4.267890 3.794780 13 C 4.692574 6.144586 2.742945 2.420913 2.509734 14 C 3.351292 4.913548 2.964287 1.379840 1.912909 15 C 3.667640 3.697909 2.426223 2.479655 2.926354 16 C 3.523858 2.337929 3.592550 2.812046 3.148291 17 C 4.617846 1.340022 3.980751 4.139318 4.371338 18 C 5.543538 2.408859 3.569429 5.052776 5.326686 19 C 5.744558 3.562578 2.348675 4.833860 5.081965 20 C 5.089456 4.065924 1.350424 3.788189 4.037797 21 C 2.868373 4.858455 3.288620 2.400802 3.209482 22 C 1.744174 4.999320 4.712312 2.897177 3.853339 23 C 1.714776 5.954485 7.091466 4.492179 5.400952 24 C 2.544417 6.146474 6.716266 4.925184 5.887643 25 C 3.990229 7.182980 7.785297 6.380155 7.346531 26 C 4.704320 8.089488 9.119762 7.339837 8.292419 27 C 6.080249 9.177646 10.174711 8.674896 9.634579 28 C 6.766687 9.455632 10.072798 9.149872 10.118664 29 C 6.301424 8.704037 8.889770 8.409589 9.369491 30 C 4.984751 7.548648 7.666212 7.024844 7.983357 31 C 8.200713 10.722288 11.340051 10.581034 11.550204 32 H 7.354837 6.835007 5.306950 4.623999 3.686050 33 H 7.408496 7.280965 2.642597 4.951461 4.633570 34 H 2.937000 2.589582 4.465021 2.443225 2.779181 35 H 6.136117 2.692288 4.500850 6.010126 6.339608 36 H 3.746818 5.601276 3.116888 3.330628 4.068869 37 H 2.446053 6.533566 8.118546 5.261448 6.111882 38 H 4.425859 8.117222 9.443321 7.187478 8.107165 39 H 6.780264 9.957413 11.188821 9.467440 10.414278 40 H 7.129250 9.171148 9.043695 9.033772 9.976894 41 H 4.917607 7.102782 6.743038 6.579468 7.510883 42 H 5.280169 6.503237 2.252752 3.356008 3.545015 43 H 4.721292 6.969848 3.798686 2.592768 2.713647 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191558 6.625312 6.143147 0.000000 10 N 15.696499 14.238036 13.665321 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431800 12 C 1.320307 2.198975 1.342515 7.193072 14.599738 13 C 3.609721 2.430432 1.454067 4.890227 12.328708 14 C 4.486778 2.878880 2.439497 3.775194 11.375812 15 C 4.932726 3.739822 3.278186 3.614381 11.002031 16 C 5.573212 4.243714 4.211431 4.033136 11.154386 17 C 6.168698 5.200767 5.147012 4.821834 11.390777 18 C 6.430737 5.864742 5.509536 5.078083 11.243660 19 C 5.634055 5.317229 4.700940 5.040550 11.475510 20 C 4.720118 4.224947 3.485166 4.550512 11.526656 21 C 5.786141 4.343544 3.762439 2.408758 9.953244 22 C 7.089324 5.400159 5.043944 1.299907 8.874803 23 C 9.189635 7.251918 7.174479 2.307117 7.768516 24 C 9.305713 7.567683 7.248334 1.377382 6.864560 25 C 10.635754 8.980243 8.574617 2.458834 5.389678 26 C 11.809479 10.034745 9.735127 3.739941 4.831830 27 C 13.046380 11.337742 10.970656 4.878390 3.509033 28 C 13.225873 11.690126 11.177760 5.072475 2.596079 29 C 12.198207 10.808188 10.191508 4.224915 3.510808 30 C 10.868743 9.434233 8.851302 2.839344 4.834512 31 C 14.589288 13.099451 12.550525 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585212 16.197260 33 H 2.150605 3.226506 2.129979 7.328412 14.507515 34 H 5.889075 4.236609 4.478616 4.134644 11.247752 35 H 7.478872 6.949310 6.586812 5.461122 10.934932 36 H 6.036508 4.890828 4.041387 2.560455 9.708412 37 H 10.047043 8.027629 8.066676 3.349925 7.732130 38 H 11.843417 9.940629 9.777998 4.093635 5.635824 39 H 13.956281 12.175492 11.873798 5.844464 3.485906 40 H 12.524039 11.290482 10.572965 4.860210 3.488904 41 H 10.093035 8.809683 8.125820 2.463774 5.654391 42 H 3.931489 3.305207 2.068721 4.940669 12.118881 43 H 4.149091 2.781711 2.084866 5.093282 12.399503 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617348 1.516418 0.000000 15 C 4.671288 4.121611 2.677687 1.553806 0.000000 16 C 5.078917 5.054110 3.893848 2.587367 1.485177 17 C 5.808357 5.750546 4.987136 3.821165 2.457697 18 C 6.371733 5.878873 5.296744 4.361469 2.818461 19 C 5.794087 4.924884 4.472263 3.852107 2.412326 20 C 4.845212 3.857234 3.147829 2.661542 1.475362 21 C 5.491020 4.794365 2.596849 1.472674 1.574181 22 C 6.620950 6.175797 3.877814 2.617460 2.674384 23 C 8.505673 8.401152 6.079049 4.784818 4.870533 24 C 8.805694 8.377616 6.027105 4.829428 4.734181 25 C 10.207649 9.648536 7.301627 6.183460 5.979941 26 C 11.287376 10.867184 8.477643 7.327533 7.201749 27 C 12.582123 12.060235 9.680650 8.578643 8.381655 28 C 12.898045 12.167763 9.858987 8.844916 8.526648 29 C 11.974365 11.100968 8.875781 7.931919 7.532297 30 C 10.607896 9.796104 7.549430 6.561441 6.196423 31 C 14.299089 13.507589 11.220253 10.243110 9.890438 32 H 1.080202 3.134259 4.461995 4.885001 5.445671 33 H 3.149835 1.080281 2.876447 4.058188 4.417593 34 H 5.159948 5.480442 4.171696 2.768436 2.226750 35 H 7.443080 6.928827 6.316725 5.341897 3.790606 36 H 5.964055 4.894536 2.761019 2.186141 2.209845 37 H 9.275511 9.323653 7.023604 5.725049 5.841751 38 H 11.207799 10.977140 8.574213 7.378767 7.371874 39 H 13.433106 12.999462 10.595703 9.473733 9.323081 40 H 12.410249 11.385747 9.264133 8.416718 7.935212 41 H 9.934281 8.985839 6.838264 5.935300 5.485125 42 H 4.143919 2.666088 1.087416 2.175393 2.895818 43 H 3.893048 3.176951 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745521 2.359607 1.341824 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636849 3.726711 4.044286 3.615652 2.649893 22 C 3.096316 4.133897 4.643014 4.572933 3.880846 23 C 4.720911 5.567094 6.299805 6.603907 6.139708 24 C 4.842328 5.577547 5.999999 6.180770 5.786184 25 C 6.106183 6.669270 6.902897 7.108080 6.858671 26 C 7.185449 7.738236 8.085952 8.398534 8.166568 27 C 8.395196 8.845912 9.060609 9.374194 9.232106 28 C 8.671340 9.023231 9.011970 9.237259 9.179287 29 C 7.811025 8.135618 7.976629 8.089779 8.045873 30 C 6.495182 6.917391 6.853961 6.941744 6.802564 31 C 10.039983 10.321347 10.227103 10.456818 10.465240 32 H 5.615899 6.274312 6.965801 6.537998 5.694144 33 H 5.520067 6.125498 6.004344 4.883145 3.866472 34 H 1.082884 2.109482 3.402504 3.827954 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380941 4.358140 3.684002 2.728037 37 H 5.538272 6.326250 7.149090 7.560660 7.142145 38 H 7.237642 7.865413 8.397003 8.771726 8.476576 39 H 9.261934 9.714769 10.001682 10.371925 10.229809 40 H 8.306331 8.542861 8.202803 8.235111 8.266120 41 H 5.936938 6.333012 6.118715 6.072873 5.935510 42 H 4.305257 5.242188 5.253397 4.230486 2.932724 43 H 4.676236 5.872495 6.281184 5.509593 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096934 4.721637 3.025054 2.507420 1.400788 27 C 7.281522 5.973488 4.408038 3.778605 2.421870 28 C 7.448667 6.305939 5.209627 4.268497 2.793599 29 C 6.486129 5.516511 4.953221 3.763931 2.421398 30 C 5.124800 4.130416 3.771736 2.484810 1.400264 31 C 8.829765 7.726979 6.623921 5.706902 4.232016 32 H 6.321305 7.339928 9.052545 9.476333 10.909269 33 H 4.999057 6.449847 8.782956 8.594982 9.769445 34 H 2.969139 3.077019 4.280074 4.703078 6.054296 35 H 4.841395 5.243129 6.652506 6.263851 6.981060 36 H 1.085548 2.129266 4.483625 3.906538 4.937327 37 H 4.931064 3.482313 1.080016 2.211308 2.944222 38 H 6.291843 4.839868 2.725621 2.734129 2.161298 39 H 8.227164 6.869156 5.071902 4.655411 3.406643 40 H 6.949106 6.155192 5.896390 4.634514 3.406246 41 H 4.466447 3.729723 4.035387 2.673208 2.145416 42 H 2.752653 4.145293 6.481074 6.199355 7.341289 43 H 3.076892 4.101363 6.080543 6.111891 7.380168 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926647 13.249839 13.639910 12.770321 11.392988 33 H 11.046691 12.169644 12.156915 11.016217 9.767021 34 H 6.987764 8.268424 8.716412 7.998889 6.666687 35 H 8.113859 8.972504 8.842472 7.824505 6.827637 36 H 6.255963 7.319324 7.302885 6.216874 4.927154 37 H 2.915007 4.248630 5.283825 5.309251 4.310807 38 H 1.084743 2.134020 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599486 9.712782 9.737410 8.652868 7.386926 43 H 8.469120 9.681017 9.932958 9.029756 7.719452 31 32 33 34 35 31 C 0.000000 32 H 15.055167 0.000000 33 H 13.448022 4.165316 0.000000 34 H 10.114861 5.563432 6.090515 0.000000 35 H 9.972467 8.010236 6.995544 4.185516 0.000000 36 H 8.621951 6.890954 4.865848 3.979690 5.081201 37 H 6.626597 9.742627 9.760785 4.969241 7.443514 38 H 4.587935 11.772315 11.255395 6.879491 8.490152 39 H 2.672046 14.060923 13.147984 9.054597 9.897531 40 H 2.673183 13.251734 11.202814 8.614151 7.985132 41 H 4.603185 10.767602 8.885533 6.259234 6.130240 42 H 11.044851 5.193442 2.568809 4.792211 6.214302 43 H 11.292362 4.797411 3.536028 4.764026 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605437 2.255841 0.000000 39 H 8.318913 4.703383 2.462613 0.000000 40 H 6.540210 6.331035 4.957273 4.297940 0.000000 41 H 4.123394 4.781251 4.293426 4.957438 2.486198 42 H 2.492686 7.489865 8.827364 10.679825 8.921223 43 H 3.226474 6.963454 8.497851 10.548350 9.471183 41 42 43 41 H 0.000000 42 H 6.571055 0.000000 43 H 7.095847 1.782416 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): 0.3255873 0.0636695 0.0617263 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 2864.6319216701 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000055 -0.000039 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2848. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 1158 328. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2558. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1795 1303. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 3 cycles NFock= 3 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 0.000001746 -0.000000366 -0.000000132 2 9 -0.000000780 -0.000002222 0.000000336 3 9 -0.000002049 0.000001276 -0.000000033 4 8 0.000001086 0.000000757 -0.000000079 5 1 0.000001243 0.000000890 -0.000000299 6 7 -0.000000779 0.000002429 -0.000000455 7 7 0.000000769 0.000001820 -0.000000392 8 7 -0.000000216 0.000002035 -0.000000240 9 7 0.000000214 -0.000000272 0.000000115 10 7 -0.000000218 -0.000002098 0.000000412 11 6 0.000000351 0.000001926 -0.000000300 12 6 -0.000000705 0.000002578 -0.000000345 13 6 0.000000040 0.000002101 -0.000000380 14 6 0.000000267 0.000001033 -0.000000218 15 6 -0.000000750 0.000000456 -0.000000086 16 6 -0.000000042 -0.000000734 0.000000255 17 6 -0.000000791 -0.000001652 0.000000385 18 6 -0.000002026 -0.000001115 0.000000173 19 6 -0.000001762 -0.000000286 0.000000172 20 6 -0.000001381 0.000000382 -0.000000027 21 6 -0.000000099 0.000000608 -0.000000109 22 6 0.000000448 0.000000061 -0.000000127 23 6 0.000001591 -0.000000822 0.000000118 24 6 0.000000903 -0.000000601 0.000000156 25 6 0.000000628 -0.000001064 0.000000115 26 6 0.000001393 -0.000001390 0.000000092 27 6 0.000001126 -0.000001983 0.000000157 28 6 0.000000221 -0.000001555 0.000000170 29 6 -0.000000475 -0.000001037 -0.000000005 30 6 -0.000000348 -0.000000896 0.000000148 31 6 -0.000000184 -0.000001808 0.000000462 32 1 0.000000716 0.000001773 -0.000000307 33 1 -0.000001396 0.000002932 -0.000000395 34 1 0.000000510 -0.000000774 0.000000112 35 1 -0.000002441 -0.000001695 0.000000443 36 1 -0.000000595 0.000001054 -0.000000141 37 1 0.000002273 -0.000001391 0.000000106 38 1 0.000002083 -0.000001626 0.000000201 39 1 0.000001651 -0.000002147 0.000000340 40 1 -0.000001270 -0.000000919 0.000000244 41 1 -0.000000871 -0.000000438 0.000000141 42 1 -0.000000680 0.000002272 -0.000000353 43 1 0.000000598 0.000002507 -0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002932 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 0.000000345 RMS 0.000000088 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= 6.82D-12 DEPred=-1.79D-11 R=-3.81D-01 Trust test=-3.81D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.49840085D-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: 0.33127 0.66873 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 -0.00000 0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60752 0.00000 -0.00000 0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 -0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 -0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 -0.00000 0.00000 2.53699 R12 2.74779 -0.00000 -0.00000 0.00000 -0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 -0.00000 -0.00000 -0.00000 -0.00000 2.60287 R15 2.18766 0.00000 -0.00000 0.00000 -0.00000 2.18766 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 0.00000 -0.00000 0.00000 -0.00000 2.04143 R18 2.86562 -0.00000 0.00000 -0.00000 0.00000 2.86562 R19 2.05492 -0.00000 -0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 -0.00000 0.00000 2.93627 R22 2.78295 -0.00000 -0.00000 0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 -0.00000 0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 -0.00000 0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 -0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 -0.00000 0.00000 2.54359 R27 2.04635 -0.00000 -0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 0.00000 -0.00000 0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 -0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 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-0.00000 0.00000 0.01837 D91 0.00748 -0.00000 0.00000 0.00000 0.00000 0.00748 D92 -3.12392 0.00000 0.00000 0.00000 0.00000 -3.12392 D93 3.13491 0.00000 -0.00000 0.00000 -0.00000 3.13491 D94 -0.00544 0.00000 -0.00000 0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 -0.00000 0.00000 -0.00000 -0.00599 D96 3.13684 0.00000 -0.00000 -0.00000 -0.00000 3.13683 D97 -0.00384 0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12769 -0.00000 -0.00000 -0.00000 -0.00000 3.12769 D100 -0.00897 -0.00000 -0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 -0.00000 0.00000 -0.00000 -0.00136 D102 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D103 3.13534 -0.00000 -0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 -0.00000 -0.00000 -0.00000 -0.00336 D105 0.00283 -0.00000 0.00000 -0.00000 0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 -0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 D108 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 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 0.000021 0.000004 NO Predicted change in Energy=-4.073878D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582858 5.331215 7.264134 2 9 0 -1.125990 7.964967 3.820198 3 9 0 3.877122 9.621367 3.832073 4 8 0 3.100041 5.639934 4.899418 5 1 0 3.275061 5.388970 3.970579 6 7 0 5.296559 7.400542 0.961299 7 7 0 4.416023 5.999725 2.488761 8 7 0 4.967717 7.072039 3.097037 9 7 0 2.037241 7.549118 8.475043 10 7 0 -0.334680 9.377296 15.478932 11 6 0 4.635393 6.244779 1.209165 12 6 0 5.483606 7.895695 2.170864 13 6 0 4.926128 7.189498 4.545755 14 6 0 3.519074 6.945282 5.055739 15 6 0 2.407031 8.020753 4.910692 16 6 0 1.047494 7.532812 4.565261 17 6 0 0.103326 8.392346 4.139243 18 6 0 0.339781 9.824218 4.264384 19 6 0 1.628891 10.191363 4.201981 20 6 0 2.656145 9.361254 4.347050 21 6 0 3.043494 7.598257 6.287085 22 6 0 2.260635 6.935974 7.350807 23 6 0 0.956765 5.544719 8.846184 24 6 0 1.298762 6.773336 9.341064 25 6 0 0.947361 7.316159 10.666790 26 6 0 0.338685 6.517182 11.643190 27 6 0 0.005252 7.042961 12.881118 28 6 0 0.283826 8.385909 13.160693 29 6 0 0.896932 9.192540 12.196437 30 6 0 1.224987 8.656946 10.959967 31 6 0 -0.058788 8.935555 14.445041 32 1 0 4.306296 5.565830 0.436145 33 1 0 5.967371 8.828041 2.423270 34 1 0 0.817127 6.480103 4.671904 35 1 0 -0.478063 10.459506 4.598579 36 1 0 3.666281 8.391686 6.688361 37 1 0 0.375576 4.764130 9.314515 38 1 0 0.129937 5.471834 11.442348 39 1 0 -0.464848 6.421797 13.635124 40 1 0 1.110970 10.231557 12.420700 41 1 0 1.699898 9.271314 10.204333 42 1 0 5.297158 8.175374 4.815679 43 1 0 5.570562 6.422118 4.984057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112260 0.000000 3 F 5.953830 5.270193 0.000000 4 O 2.826488 4.942655 4.194626 0.000000 5 H 3.703296 5.101729 4.277248 0.977936 0.000000 6 N 7.602593 7.052731 3.897205 4.840786 4.145918 7 N 5.592667 6.028998 3.900153 2.769933 1.967384 8 N 5.643797 6.201093 2.868579 2.964408 2.541826 9 N 2.567461 5.643274 5.407083 4.190420 5.146711 10 N 9.355780 11.770596 12.387420 11.734193 12.703510 11 C 6.842165 6.555156 4.342346 4.042414 3.195045 12 C 6.908965 6.812626 2.884155 4.267886 3.794775 13 C 4.692575 6.144585 2.742944 2.420913 2.509732 14 C 3.351292 4.913547 2.964285 1.379840 1.912909 15 C 3.667637 3.697909 2.426222 2.479654 2.926358 16 C 3.523855 2.337929 3.592551 2.812045 3.148295 17 C 4.617844 1.340022 3.980752 4.139317 4.371341 18 C 5.543538 2.408858 3.569429 5.052775 5.326689 19 C 5.744557 3.562578 2.348675 4.833860 5.081969 20 C 5.089453 4.065924 1.350425 3.788189 4.037800 21 C 2.868373 4.858457 3.288616 2.400801 3.209483 22 C 1.744174 4.999326 4.712309 2.897176 3.853339 23 C 1.714776 5.954494 7.091463 4.492177 5.400952 24 C 2.544417 6.146492 6.716264 4.925182 5.887643 25 C 3.990229 7.183005 7.785297 6.380152 7.346530 26 C 4.704319 8.089534 9.119762 7.339831 8.292415 27 C 6.080248 9.177694 10.174713 8.674891 9.634576 28 C 6.766686 9.455666 10.072800 9.149869 10.118663 29 C 6.301423 8.704053 8.889770 8.409589 9.369493 30 C 4.984750 7.548658 7.666212 7.024844 7.983359 31 C 8.200713 10.722325 11.340054 10.581032 11.550203 32 H 7.354835 6.835013 5.306967 4.623998 3.686048 33 H 7.408490 7.280939 2.642580 4.951456 4.633563 34 H 2.936996 2.589581 4.465022 2.443224 2.779185 35 H 6.136118 2.692287 4.500850 6.010126 6.339611 36 H 3.746818 5.601278 3.116882 3.330628 4.068869 37 H 2.446053 6.533574 8.118543 5.261447 6.111882 38 H 4.425858 8.117280 9.443321 7.187468 8.107158 39 H 6.780263 9.957472 11.188823 9.467433 10.414273 40 H 7.129249 9.171153 9.043696 9.033774 9.976898 41 H 4.917606 7.102772 6.743037 6.579472 7.510888 42 H 5.280170 6.503237 2.252749 3.356008 3.545013 43 H 4.721293 6.969847 3.798684 2.592768 2.713643 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191555 6.625315 6.143145 0.000000 10 N 15.696499 14.238038 13.665319 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825897 15.431803 12 C 1.320307 2.198976 1.342515 7.193067 14.599735 13 C 3.609721 2.430431 1.454067 4.890224 12.328703 14 C 4.486775 2.878884 2.439497 3.775194 11.375811 15 C 4.932721 3.739833 3.278187 3.614385 11.002040 16 C 5.573203 4.243725 4.211430 4.033145 11.154404 17 C 6.168685 5.200778 5.147009 4.821849 11.390809 18 C 6.430724 5.864753 5.509534 5.078100 11.243697 19 C 5.634047 5.317242 4.700940 5.040562 11.475537 20 C 4.720115 4.224960 3.485169 4.550517 11.526669 21 C 5.786138 4.343549 3.762439 2.408758 9.953245 22 C 7.089321 5.400162 5.043943 1.299907 8.874803 23 C 9.189630 7.251919 7.174478 2.307117 7.768515 24 C 9.305709 7.567684 7.248332 1.377382 6.864559 25 C 10.635751 8.980244 8.574615 2.458834 5.389677 26 C 11.809473 10.034742 9.735119 3.739939 4.831830 27 C 13.046374 11.337739 10.970649 4.878388 3.509033 28 C 13.225871 11.690127 11.177758 5.072475 2.596079 29 C 12.198209 10.808194 10.191511 4.224916 3.510808 30 C 10.868745 9.434240 8.851306 2.839347 4.834512 31 C 14.589287 13.099453 12.550523 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585215 16.197265 33 H 2.150605 3.226506 2.129980 7.328405 14.507510 34 H 5.889067 4.236618 4.478615 4.134650 11.247766 35 H 7.478859 6.949321 6.586811 5.461144 10.934982 36 H 6.036507 4.890832 4.041387 2.560454 9.708411 37 H 10.047037 8.027630 8.066674 3.349926 7.732127 38 H 11.843407 9.940620 9.777985 4.093631 5.635824 39 H 13.956274 12.175486 11.873788 5.844462 3.485906 40 H 12.524044 11.290492 10.572972 4.860213 3.488904 41 H 10.093039 8.809693 8.125830 2.463779 5.654391 42 H 3.931490 3.305207 2.068721 4.940668 12.118877 43 H 4.149093 2.781705 2.084866 5.093276 12.399490 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066079 3.617344 1.516418 0.000000 15 C 4.671293 4.121603 2.677688 1.553807 0.000000 16 C 5.078920 5.054099 3.893847 2.587367 1.485176 17 C 5.808359 5.750530 4.987135 3.821164 2.457697 18 C 6.371736 5.878857 5.296744 4.361469 2.818461 19 C 5.794094 4.924871 4.472264 3.852108 2.412327 20 C 4.845220 3.857225 3.147829 2.661542 1.475362 21 C 5.491022 4.794361 2.596849 1.472674 1.574181 22 C 6.620950 6.175793 3.877814 2.617459 2.674385 23 C 8.505671 8.401147 6.079048 4.784817 4.870535 24 C 8.805694 8.377611 6.027102 4.829426 4.734184 25 C 10.207649 9.648531 7.301623 6.183459 5.979946 26 C 11.287373 10.867175 8.477631 7.327528 7.201758 27 C 12.582121 12.060227 9.680639 8.578639 8.381665 28 C 12.898046 12.167760 9.858982 8.844915 8.526656 29 C 11.974370 11.100969 8.875783 7.931921 7.532302 30 C 10.607901 9.796105 7.549434 6.561444 6.196426 31 C 14.299091 13.507586 11.220248 10.243109 9.890447 32 H 1.080202 3.134259 4.461994 4.885003 5.445679 33 H 3.149835 1.080281 2.876449 4.058181 4.417579 34 H 5.159951 5.480432 4.171696 2.768436 2.226750 35 H 7.443083 6.928812 6.316726 5.341898 3.790607 36 H 5.964057 4.894534 2.761019 2.186140 2.209844 37 H 9.275509 9.323649 7.023603 5.725049 5.841751 38 H 11.207792 10.977126 8.574194 7.378758 7.371884 39 H 13.433102 12.999451 10.595688 9.473728 9.323093 40 H 12.410256 11.385752 9.264141 8.416723 7.935216 41 H 9.934289 8.985845 6.838276 5.935306 5.485124 42 H 4.143920 2.666089 1.087416 2.175393 2.895819 43 H 3.893045 3.176956 1.093744 2.118358 3.545271 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745522 2.359608 1.341825 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636849 3.726713 4.044290 3.615655 2.649893 22 C 3.096319 4.133902 4.643020 4.572938 3.880846 23 C 4.720915 5.567102 6.299815 6.603913 6.139709 24 C 4.842337 5.577562 6.000017 6.180782 5.786189 25 C 6.106195 6.669292 6.902921 7.108097 6.858679 26 C 7.185471 7.738272 8.085992 8.398562 8.166580 27 C 8.395218 8.845950 9.060652 9.374223 9.232120 28 C 8.671356 9.023258 9.012002 9.237283 9.179298 29 C 7.811032 8.135632 7.976648 8.089793 8.045880 30 C 6.495186 6.917400 6.853973 6.941754 6.802568 31 C 10.040000 10.321377 10.227138 10.456844 10.465252 32 H 5.615907 6.274320 6.965810 6.538010 5.694156 33 H 5.520048 6.125473 6.004317 4.883120 3.866453 34 H 1.082884 2.109482 3.402504 3.827955 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330568 36 H 3.478975 4.380943 4.358144 3.684004 2.728036 37 H 5.538274 6.326256 7.149097 7.560666 7.142146 38 H 7.237669 7.865458 8.397050 8.771758 8.476589 39 H 9.261962 9.714815 10.001733 10.371960 10.229825 40 H 8.306333 8.542867 8.202814 8.235120 8.266125 41 H 5.936931 6.333005 6.118711 6.072872 5.935509 42 H 4.305257 5.242188 5.253398 4.230487 2.932725 43 H 4.676235 5.872494 6.281184 5.509594 4.187855 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612667 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096932 4.721635 3.025054 2.507419 1.400788 27 C 7.281520 5.973486 4.408038 3.778604 2.421870 28 C 7.448668 6.305939 5.209625 4.268496 2.793599 29 C 6.486132 5.516513 4.953219 3.763931 2.421398 30 C 5.124803 4.130418 3.771734 2.484810 1.400264 31 C 8.829765 7.726979 6.623920 5.706901 4.232016 32 H 6.321308 7.339930 9.052544 9.476334 10.909272 33 H 4.999050 6.449840 8.782949 8.594975 9.769438 34 H 2.969139 3.077020 4.280076 4.703085 6.054305 35 H 4.841401 5.243139 6.652519 6.263874 6.981093 36 H 1.085548 2.129266 4.483625 3.906537 4.937325 37 H 4.931064 3.482313 1.080016 2.211308 2.944221 38 H 6.291838 4.839864 2.725624 2.734128 2.161297 39 H 8.227161 6.869154 5.071903 4.655411 3.406643 40 H 6.949111 6.155194 5.896388 4.634514 3.406246 41 H 4.466453 3.729726 4.035384 2.673208 2.145416 42 H 2.752654 4.145293 6.481074 6.199354 7.341287 43 H 3.076892 4.101362 6.080541 6.111885 7.380159 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926646 13.249840 13.639914 12.770328 11.392993 33 H 11.046679 12.169633 12.156909 11.016216 9.767020 34 H 6.987783 8.268442 8.716424 7.998893 6.666688 35 H 8.113911 8.972560 8.842516 7.824530 6.827654 36 H 6.255957 7.319319 7.302884 6.216877 4.927159 37 H 2.915009 4.248630 5.283823 5.309247 4.310803 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083499 42 H 8.599475 9.712772 9.737407 8.652873 7.386932 43 H 8.469099 9.680996 9.932947 9.029756 7.719454 31 32 33 34 35 31 C 0.000000 32 H 15.055171 0.000000 33 H 13.448016 4.165316 0.000000 34 H 10.114874 5.563439 6.090499 0.000000 35 H 9.972514 8.010244 6.995518 4.185516 0.000000 36 H 8.621950 6.890957 4.865843 3.979689 5.081207 37 H 6.626594 9.742625 9.760779 4.969242 7.443525 38 H 4.587935 11.772311 11.255378 6.879516 8.490212 39 H 2.672046 14.060923 13.147970 9.054621 9.897596 40 H 2.673183 13.251742 11.202817 8.614150 7.985147 41 H 4.603185 10.767610 8.885537 6.259226 6.130237 42 H 11.044847 5.193443 2.568809 4.792211 6.214304 43 H 11.292350 4.797406 3.536037 4.764026 7.282511 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605426 2.255849 0.000000 39 H 8.318906 4.703385 2.462614 0.000000 40 H 6.540218 6.331030 4.957273 4.297940 0.000000 41 H 4.123405 4.781246 4.293426 4.957438 2.486198 42 H 2.492687 7.489865 8.827346 10.679810 8.921233 43 H 3.226474 6.963452 8.497821 10.548323 9.471190 41 42 43 41 H 0.000000 42 H 6.571070 0.000000 43 H 7.095861 1.782416 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): 0.3255868 0.0636694 0.0617262 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 2864.6315022268 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000038 0.000027 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1330. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2231 2147. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3018. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3330 3251. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001655 -0.000000450 0.000000013 2 9 -0.000000528 -0.000002192 0.000000444 3 9 -0.000001693 0.000001354 -0.000000197 4 8 0.000001183 0.000000723 -0.000000213 5 1 0.000001187 0.000000919 -0.000000185 6 7 -0.000000551 0.000002483 -0.000000309 7 7 0.000000565 0.000001778 -0.000000248 8 7 -0.000000060 0.000002196 -0.000000399 9 7 0.000000232 -0.000000070 0.000000013 10 7 -0.000000276 -0.000002102 0.000000342 11 6 0.000000298 0.000002017 -0.000000463 12 6 -0.000000740 0.000002481 -0.000000397 13 6 0.000000015 0.000002047 -0.000000323 14 6 0.000000191 0.000000890 -0.000000165 15 6 -0.000000468 0.000000260 0.000000137 16 6 -0.000000277 -0.000000709 0.000000083 17 6 -0.000000963 -0.000001275 0.000000199 18 6 -0.000001901 -0.000001097 0.000000349 19 6 -0.000002383 -0.000000392 0.000000201 20 6 -0.000001574 0.000000510 0.000000016 21 6 -0.000000065 0.000000684 -0.000000212 22 6 0.000000474 0.000000023 -0.000000018 23 6 0.000001670 -0.000001002 0.000000048 24 6 0.000000877 -0.000000724 0.000000000 25 6 0.000000639 -0.000000998 0.000000135 26 6 0.000001271 -0.000001508 0.000000231 27 6 0.000001058 -0.000001802 0.000000215 28 6 0.000000158 -0.000001565 0.000000262 29 6 -0.000000491 -0.000001091 0.000000200 30 6 -0.000000247 -0.000000774 0.000000165 31 6 -0.000000057 -0.000001867 0.000000334 32 1 0.000000654 0.000001755 -0.000000316 33 1 -0.000001407 0.000002827 -0.000000398 34 1 0.000000521 -0.000000903 0.000000123 35 1 -0.000002233 -0.000001857 0.000000392 36 1 -0.000000591 0.000001070 -0.000000127 37 1 0.000002304 -0.000001340 0.000000083 38 1 0.000002025 -0.000001601 0.000000149 39 1 0.000001606 -0.000002104 0.000000253 40 1 -0.000001218 -0.000000964 0.000000235 41 1 -0.000000791 -0.000000466 0.000000127 42 1 -0.000000671 0.000002328 -0.000000345 43 1 0.000000604 0.000002510 -0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002827 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 0.000000132 RMS 0.000000039 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= -4.09D-12 DEPred=-4.07D-11 R= 1.00D-01 Trust test= 1.00D-01 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-2.78078245D-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: 0.69790 0.30210 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 -0.00000 -0.00000 0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 -0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 -0.00000 0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 -0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 -0.00000 -0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 -0.00000 0.00000 2.74779 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D91 0.00748 0.00000 -0.00000 0.00000 -0.00000 0.00748 D92 -3.12392 -0.00000 -0.00000 0.00000 -0.00000 -3.12392 D93 3.13491 -0.00000 0.00000 -0.00000 -0.00000 3.13491 D94 -0.00544 -0.00000 0.00000 -0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 0.00000 -0.00000 0.00000 -0.00599 D96 3.13683 -0.00000 0.00000 -0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 -0.00000 0.00000 -0.00000 -3.14051 D99 3.12769 0.00000 0.00000 -0.00000 0.00000 3.12769 D100 -0.00897 0.00000 0.00000 -0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14006 -0.00000 -0.00000 -0.00000 -0.00000 -3.14006 D103 3.13534 0.00000 0.00000 -0.00000 0.00000 3.13534 D104 -0.00336 0.00000 0.00000 -0.00000 0.00000 -0.00336 D105 0.00283 0.00000 -0.00000 0.00000 -0.00000 0.00283 D106 -3.14002 0.00000 -0.00000 0.00000 -0.00000 -3.14002 D107 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 D108 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 -0.00000 0.00000 0.00000 -3.13943 D112 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 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 0.000006 0.000004 NO Predicted change in Energy=-5.594285D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582866 5.331211 7.264137 2 9 0 -1.125991 7.964964 3.820208 3 9 0 3.877120 9.621366 3.832070 4 8 0 3.100044 5.639933 4.899418 5 1 0 3.275061 5.388970 3.970577 6 7 0 5.296558 7.400545 0.961297 7 7 0 4.416018 5.999730 2.488757 8 7 0 4.967716 7.072041 3.097035 9 7 0 2.037244 7.549116 8.475043 10 7 0 -0.334689 9.377302 15.478926 11 6 0 4.635387 6.244785 1.209162 12 6 0 5.483608 7.895696 2.170862 13 6 0 4.926129 7.189499 4.545753 14 6 0 3.519076 6.945281 5.055738 15 6 0 2.407032 8.020751 4.910694 16 6 0 1.047495 7.532809 4.565266 17 6 0 0.103325 8.392343 4.139250 18 6 0 0.339780 9.824215 4.264391 19 6 0 1.628889 10.191360 4.201985 20 6 0 2.656144 9.361252 4.347051 21 6 0 3.043497 7.598256 6.287086 22 6 0 2.260640 6.935971 7.350808 23 6 0 0.956772 5.544716 8.846186 24 6 0 1.298766 6.773334 9.341064 25 6 0 0.947362 7.316159 10.666790 26 6 0 0.338677 6.517185 11.643187 27 6 0 0.005242 7.042965 12.881113 28 6 0 0.283822 8.385911 13.160690 29 6 0 0.896937 9.192540 12.196437 30 6 0 1.224994 8.656944 10.959968 31 6 0 -0.058795 8.935560 14.445036 32 1 0 4.306287 5.565838 0.436141 33 1 0 5.967376 8.828040 2.423269 34 1 0 0.817129 6.480100 4.671909 35 1 0 -0.478064 10.459502 4.598589 36 1 0 3.666285 8.391684 6.688361 37 1 0 0.375585 4.764126 9.314518 38 1 0 0.129924 5.471838 11.442343 39 1 0 -0.464864 6.421804 13.635117 40 1 0 1.110979 10.231555 12.420701 41 1 0 1.699911 9.271310 10.204336 42 1 0 5.297159 8.175375 4.815677 43 1 0 5.570565 6.422119 4.984053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112261 0.000000 3 F 5.953831 5.270193 0.000000 4 O 2.826488 4.942656 4.194626 0.000000 5 H 3.703295 5.101727 4.277246 0.977936 0.000000 6 N 7.602595 7.052736 3.897203 4.840788 4.145920 7 N 5.592667 6.028994 3.900147 2.769932 1.967384 8 N 5.643797 6.201094 2.868577 2.964409 2.541828 9 N 2.567461 5.643269 5.407084 4.190420 5.146711 10 N 9.355780 11.770581 12.387419 11.734194 12.703511 11 C 6.842165 6.555155 4.342340 4.042414 3.195046 12 C 6.908967 6.812631 2.884156 4.267887 3.794777 13 C 4.692574 6.144585 2.742944 2.420913 2.509733 14 C 3.351292 4.913547 2.964286 1.379840 1.912909 15 C 3.667638 3.697909 2.426222 2.479655 2.926357 16 C 3.523856 2.337929 3.592551 2.812045 3.148293 17 C 4.617845 1.340022 3.980752 4.139317 4.371339 18 C 5.543538 2.408858 3.569429 5.052775 5.326687 19 C 5.744558 3.562578 2.348675 4.833860 5.081967 20 C 5.089454 4.065924 1.350424 3.788189 4.037799 21 C 2.868373 4.858456 3.288617 2.400802 3.209482 22 C 1.744174 4.999324 4.712310 2.897176 3.853339 23 C 1.714776 5.954491 7.091464 4.492177 5.400952 24 C 2.544417 6.146486 6.716265 4.925182 5.887642 25 C 3.990229 7.182996 7.785297 6.380153 7.346530 26 C 4.704319 8.089519 9.119762 7.339832 8.292416 27 C 6.080248 9.177678 10.174712 8.674892 9.634577 28 C 6.766687 9.455654 10.072799 9.149870 10.118663 29 C 6.301423 8.704045 8.889770 8.409589 9.369492 30 C 4.984750 7.548652 7.666212 7.024844 7.983358 31 C 8.200713 10.722311 11.340053 10.581033 11.550203 32 H 7.354836 6.835010 5.306960 4.623998 3.686048 33 H 7.408492 7.280948 2.642586 4.951458 4.633566 34 H 2.936996 2.589581 4.465022 2.443224 2.779183 35 H 6.136119 2.692287 4.500850 6.010126 6.339609 36 H 3.746818 5.601278 3.116885 3.330628 4.068869 37 H 2.446053 6.533571 8.118544 5.261447 6.111881 38 H 4.425858 8.117262 9.443321 7.187471 8.107160 39 H 6.780264 9.957453 11.188822 9.467435 10.414274 40 H 7.129249 9.171148 9.043696 9.033774 9.976897 41 H 4.917606 7.102772 6.743037 6.579470 7.510886 42 H 5.280170 6.503237 2.252750 3.356008 3.545014 43 H 4.721292 6.969847 3.798684 2.592768 2.713645 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191556 6.625314 6.143146 0.000000 10 N 15.696499 14.238037 13.665320 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431801 12 C 1.320307 2.198976 1.342515 7.193069 14.599737 13 C 3.609721 2.430431 1.454067 4.890225 12.328705 14 C 4.486776 2.878882 2.439497 3.775194 11.375811 15 C 4.932722 3.739829 3.278187 3.614384 11.002037 16 C 5.573206 4.243721 4.211430 4.033141 11.154397 17 C 6.168689 5.200773 5.147010 4.821844 11.390797 18 C 6.430727 5.864748 5.509535 5.078095 11.243684 19 C 5.634049 5.317236 4.700940 5.040558 11.475527 20 C 4.720116 4.224955 3.485168 4.550515 11.526664 21 C 5.786139 4.343547 3.762439 2.408758 9.953245 22 C 7.089322 5.400161 5.043943 1.299907 8.874803 23 C 9.189631 7.251918 7.174478 2.307117 7.768515 24 C 9.305710 7.567683 7.248333 1.377382 6.864559 25 C 10.635752 8.980243 8.574616 2.458834 5.389678 26 C 11.809475 10.034742 9.735121 3.739940 4.831830 27 C 13.046376 11.337740 10.970651 4.878389 3.509033 28 C 13.225871 11.690127 11.177758 5.072475 2.596080 29 C 12.198208 10.808192 10.191510 4.224916 3.510808 30 C 10.868744 9.434237 8.851305 2.839346 4.834512 31 C 14.589288 13.099453 12.550524 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585214 16.197262 33 H 2.150605 3.226506 2.129980 7.328408 14.507512 34 H 5.889070 4.236615 4.478615 4.134647 11.247759 35 H 7.478862 6.949317 6.586811 5.461137 10.934965 36 H 6.036507 4.890830 4.041387 2.560454 9.708412 37 H 10.047039 8.027629 8.066675 3.349926 7.732128 38 H 11.843410 9.940622 9.777988 4.093632 5.635824 39 H 13.956276 12.175487 11.873791 5.844463 3.485906 40 H 12.524042 11.290488 10.572970 4.860212 3.488904 41 H 10.093038 8.809690 8.125827 2.463778 5.654391 42 H 3.931489 3.305207 2.068721 4.940668 12.118879 43 H 4.149093 2.781707 2.084866 5.093278 12.399495 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617345 1.516418 0.000000 15 C 4.671291 4.121606 2.677688 1.553807 0.000000 16 C 5.078918 5.054103 3.893847 2.587367 1.485177 17 C 5.808357 5.750536 4.987136 3.821165 2.457697 18 C 6.371733 5.878862 5.296744 4.361470 2.818461 19 C 5.794090 4.924875 4.472264 3.852108 2.412327 20 C 4.845217 3.857228 3.147829 2.661542 1.475362 21 C 5.491021 4.794362 2.596849 1.472674 1.574181 22 C 6.620950 6.175794 3.877814 2.617459 2.674385 23 C 8.505671 8.401149 6.079048 4.784817 4.870534 24 C 8.805694 8.377613 6.027103 4.829427 4.734183 25 C 10.207649 9.648532 7.301624 6.183459 5.979944 26 C 11.287373 10.867178 8.477635 7.327529 7.201755 27 C 12.582122 12.060229 9.680642 8.578640 8.381661 28 C 12.898045 12.167761 9.858984 8.844916 8.526653 29 C 11.974368 11.100969 8.875783 7.931921 7.532299 30 C 10.607899 9.796105 7.549434 6.561443 6.196424 31 C 14.299090 13.507587 11.220250 10.243109 9.890443 32 H 1.080202 3.134259 4.461994 4.885002 5.445676 33 H 3.149835 1.080281 2.876448 4.058183 4.417584 34 H 5.159950 5.480435 4.171696 2.768436 2.226750 35 H 7.443081 6.928817 6.316726 5.341898 3.790607 36 H 5.964056 4.894534 2.761019 2.186141 2.209844 37 H 9.275509 9.323650 7.023603 5.725048 5.841751 38 H 11.207794 10.977130 8.574199 7.378761 7.371880 39 H 13.433103 12.999455 10.595693 9.473729 9.323089 40 H 12.410254 11.385751 9.264139 8.416722 7.935214 41 H 9.934286 8.985844 6.838273 5.935304 5.485123 42 H 4.143919 2.666088 1.087416 2.175393 2.895819 43 H 3.893046 3.176954 1.093744 2.118358 3.545271 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745521 2.359607 1.341824 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636849 3.726713 4.044289 3.615654 2.649893 22 C 3.096317 4.133900 4.643018 4.572937 3.880846 23 C 4.720913 5.567099 6.299812 6.603911 6.139709 24 C 4.842333 5.577557 6.000011 6.180778 5.786187 25 C 6.106190 6.669284 6.902913 7.108091 6.858676 26 C 7.185463 7.738260 8.085980 8.398553 8.166576 27 C 8.395210 8.845937 9.060638 9.374214 9.232115 28 C 8.671349 9.023248 9.011991 9.237275 9.179294 29 C 7.811027 8.135625 7.976640 8.089787 8.045877 30 C 6.495183 6.917395 6.853968 6.941750 6.802566 31 C 10.039993 10.321366 10.227126 10.456835 10.465248 32 H 5.615904 6.274316 6.965806 6.538004 5.694151 33 H 5.520055 6.125482 6.004327 4.883129 3.866460 34 H 1.082884 2.109482 3.402504 3.827954 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478975 4.380942 4.358143 3.684004 2.728036 37 H 5.538273 6.326253 7.149095 7.560664 7.142146 38 H 7.237660 7.865445 8.397036 8.771748 8.476585 39 H 9.261952 9.714800 10.001717 10.371949 10.229820 40 H 8.306330 8.542862 8.202808 8.235116 8.266122 41 H 5.936931 6.333004 6.118710 6.072870 5.935508 42 H 4.305257 5.242188 5.253398 4.230487 2.932724 43 H 4.676235 5.872494 6.281185 5.509594 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096932 4.721636 3.025054 2.507420 1.400788 27 C 7.281520 5.973487 4.408038 3.778605 2.421870 28 C 7.448667 6.305939 5.209626 4.268496 2.793599 29 C 6.486131 5.516512 4.953219 3.763931 2.421398 30 C 5.124803 4.130417 3.771735 2.484810 1.400264 31 C 8.829765 7.726979 6.623921 5.706902 4.232016 32 H 6.321307 7.339929 9.052544 9.476333 10.909270 33 H 4.999052 6.449842 8.782951 8.594977 9.769441 34 H 2.969139 3.077018 4.280074 4.703081 6.054300 35 H 4.841400 5.243137 6.652515 6.263867 6.981083 36 H 1.085548 2.129266 4.483625 3.906538 4.937326 37 H 4.931064 3.482313 1.080016 2.211308 2.944221 38 H 6.291839 4.839865 2.725623 2.734128 2.161297 39 H 8.227162 6.869154 5.071902 4.655411 3.406643 40 H 6.949109 6.155193 5.896388 4.634514 3.406246 41 H 4.466451 3.729725 4.035385 2.673208 2.145416 42 H 2.752653 4.145293 6.481074 6.199354 7.341288 43 H 3.076892 4.101362 6.080541 6.111887 7.380163 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926646 13.249839 13.639912 12.770325 11.392991 33 H 11.046683 12.169637 12.156911 11.016217 9.767021 34 H 6.987776 8.268435 8.716418 7.998889 6.666685 35 H 8.113895 8.972543 8.842501 7.824520 6.827647 36 H 6.255959 7.319321 7.302885 6.216877 4.927158 37 H 2.915009 4.248630 5.283823 5.309248 4.310805 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599478 9.712775 9.737408 8.652872 7.386931 43 H 8.469105 9.681003 9.932951 9.029757 7.719455 31 32 33 34 35 31 C 0.000000 32 H 15.055169 0.000000 33 H 13.448018 4.165316 0.000000 34 H 10.114868 5.563437 6.090505 0.000000 35 H 9.972498 8.010240 6.995527 4.185516 0.000000 36 H 8.621950 6.890956 4.865845 3.979689 5.081206 37 H 6.626595 9.742625 9.760781 4.969240 7.443522 38 H 4.587935 11.772312 11.255383 6.879507 8.490195 39 H 2.672046 14.060922 13.147974 9.054612 9.897576 40 H 2.673183 13.251739 11.202817 8.614147 7.985139 41 H 4.603185 10.767607 8.885536 6.259226 6.130235 42 H 11.044849 5.193442 2.568809 4.792211 6.214303 43 H 11.292355 4.797408 3.536034 4.764026 7.282511 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605429 2.255847 0.000000 39 H 8.318908 4.703385 2.462614 0.000000 40 H 6.540216 6.331031 4.957273 4.297940 0.000000 41 H 4.123402 4.781247 4.293426 4.957438 2.486198 42 H 2.492686 7.489865 8.827351 10.679815 8.921231 43 H 3.226474 6.963453 8.497830 10.548332 9.471190 41 42 43 41 H 0.000000 42 H 6.571066 0.000000 43 H 7.095858 1.782416 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): 0.3255870 0.0636694 0.0617262 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 2864.6317068281 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000012 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3048. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2852 1710. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3177. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3229 3105. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001639 -0.000000431 -0.000000011 2 9 -0.000000601 -0.000002207 0.000000406 3 9 -0.000001771 0.000001344 -0.000000132 4 8 0.000001167 0.000000735 -0.000000205 5 1 0.000001212 0.000000906 -0.000000197 6 7 -0.000000578 0.000002456 -0.000000358 7 7 0.000000630 0.000001752 -0.000000323 8 7 -0.000000080 0.000002155 -0.000000335 9 7 0.000000226 -0.000000124 0.000000037 10 7 -0.000000265 -0.000002099 0.000000394 11 6 0.000000312 0.000001993 -0.000000384 12 6 -0.000000783 0.000002528 -0.000000413 13 6 0.000000001 0.000002060 -0.000000335 14 6 0.000000210 0.000000961 -0.000000175 15 6 -0.000000516 0.000000295 0.000000070 16 6 -0.000000237 -0.000000715 0.000000124 17 6 -0.000000918 -0.000001373 0.000000248 18 6 -0.000001869 -0.000001092 0.000000299 19 6 -0.000002188 -0.000000409 0.000000203 20 6 -0.000001618 0.000000517 -0.000000043 21 6 -0.000000061 0.000000677 -0.000000160 22 6 0.000000494 0.000000029 -0.000000038 23 6 0.000001662 -0.000000947 0.000000062 24 6 0.000000876 -0.000000721 0.000000050 25 6 0.000000631 -0.000001011 0.000000124 26 6 0.000001305 -0.000001495 0.000000223 27 6 0.000001116 -0.000001663 0.000000279 28 6 0.000000151 -0.000001541 0.000000333 29 6 -0.000000576 -0.000001153 0.000000289 30 6 -0.000000297 -0.000000772 0.000000177 31 6 -0.000000015 -0.000001954 0.000000090 32 1 0.000000675 0.000001763 -0.000000316 33 1 -0.000001413 0.000002866 -0.000000393 34 1 0.000000520 -0.000000876 0.000000116 35 1 -0.000002304 -0.000001803 0.000000411 36 1 -0.000000594 0.000001065 -0.000000134 37 1 0.000002289 -0.000001352 0.000000098 38 1 0.000002054 -0.000001623 0.000000153 39 1 0.000001648 -0.000002119 0.000000242 40 1 -0.000001242 -0.000000982 0.000000204 41 1 -0.000000819 -0.000000455 0.000000106 42 1 -0.000000673 0.000002315 -0.000000342 43 1 0.000000603 0.000002502 -0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002866 RMS 0.000001103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000029 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= 4.55D-13 DEPred=-5.59D-12 R=-8.13D-02 Trust test=-8.13D-02 RLast= 2.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.25845670D-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= 2.24700267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 -0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 -0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60287 0.00000 0.00000 -0.00000 -0.00000 2.60287 R15 2.18766 0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 -0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 -0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 -0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 -0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 -0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 -0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 -0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 -0.00000 -0.00000 2.09573 A7 2.27677 0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 -0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 -0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 -0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90258 -0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 -0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10532 -0.00000 0.00000 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D59 -0.19238 0.00000 0.00000 -0.00000 -0.00000 -0.19238 D60 -2.54931 0.00000 0.00000 -0.00000 -0.00000 -2.54931 D61 2.32753 0.00000 0.00000 -0.00000 -0.00000 2.32753 D62 -0.02939 0.00000 0.00000 -0.00000 -0.00000 -0.02939 D63 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D64 -0.20508 -0.00000 0.00000 -0.00000 -0.00000 -0.20508 D65 -0.01840 0.00000 0.00000 0.00000 0.00000 -0.01840 D66 2.92186 -0.00000 0.00000 0.00000 0.00000 2.92186 D67 -2.82269 0.00000 0.00000 0.00000 0.00000 -2.82269 D68 0.53623 0.00000 0.00000 -0.00000 -0.00000 0.53623 D69 0.51590 0.00000 0.00000 0.00000 0.00000 0.51590 D70 -2.40836 0.00000 0.00000 -0.00000 -0.00000 -2.40836 D71 -0.28212 0.00000 0.00000 -0.00000 -0.00000 -0.28212 D72 2.62557 0.00000 0.00000 0.00000 0.00000 2.62557 D73 2.72194 -0.00000 0.00000 0.00000 0.00000 2.72194 D74 -0.25477 -0.00000 0.00000 0.00000 0.00000 -0.25477 D75 -0.14304 0.00000 0.00000 -0.00001 -0.00001 -0.14305 D76 2.98584 -0.00000 0.00000 -0.00001 -0.00001 2.98584 D77 1.17346 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-0.00000 -0.00599 D96 3.13684 0.00000 0.00000 -0.00000 -0.00000 3.13683 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12769 -0.00000 0.00000 -0.00000 -0.00000 3.12769 D100 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D103 3.13534 -0.00000 0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00337 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 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 0.000016 0.000004 NO Predicted change in Energy=-4.989161D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582846 5.331220 7.264131 2 9 0 -1.125989 7.964976 3.820188 3 9 0 3.877126 9.621367 3.832075 4 8 0 3.100036 5.639935 4.899417 5 1 0 3.275059 5.388969 3.970579 6 7 0 5.296563 7.400537 0.961302 7 7 0 4.416029 5.999720 2.488764 8 7 0 4.967719 7.072036 3.097040 9 7 0 2.037238 7.549119 8.475042 10 7 0 -0.334669 9.377290 15.478938 11 6 0 4.635400 6.244773 1.209168 12 6 0 5.483607 7.895692 2.170867 13 6 0 4.926126 7.189496 4.545758 14 6 0 3.519071 6.945282 5.055739 15 6 0 2.407030 8.020754 4.910690 16 6 0 1.047493 7.532816 4.565256 17 6 0 0.103327 8.392352 4.139236 18 6 0 0.339784 9.824223 4.264378 19 6 0 1.628895 10.191367 4.201978 20 6 0 2.656147 9.361256 4.347049 21 6 0 3.043489 7.598258 6.287085 22 6 0 2.260628 6.935976 7.350805 23 6 0 0.956755 5.544723 8.846181 24 6 0 1.298757 6.773337 9.341062 25 6 0 0.947359 7.316159 10.666791 26 6 0 0.338700 6.517177 11.643197 27 6 0 0.005270 7.042954 12.881126 28 6 0 0.283830 8.385906 13.160696 29 6 0 0.896920 9.192543 12.196434 30 6 0 1.224972 8.656950 10.959963 31 6 0 -0.058780 8.935551 14.445045 32 1 0 4.306307 5.565822 0.436148 33 1 0 5.967369 8.828040 2.423273 34 1 0 0.817124 6.480108 4.671898 35 1 0 -0.478060 10.459513 4.598571 36 1 0 3.666278 8.391685 6.688362 37 1 0 0.375563 4.764136 9.314511 38 1 0 0.129964 5.471826 11.442358 39 1 0 -0.464816 6.421787 13.635137 40 1 0 1.110947 10.231562 12.420693 41 1 0 1.699871 9.271322 10.204324 42 1 0 5.297157 8.175371 4.815682 43 1 0 5.570558 6.422115 4.984062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112259 0.000000 3 F 5.953830 5.270193 0.000000 4 O 2.826489 4.942655 4.194626 0.000000 5 H 3.703297 5.101730 4.277249 0.977936 0.000000 6 N 7.602593 7.052730 3.897207 4.840785 4.145917 7 N 5.592669 6.029004 3.900158 2.769934 1.967385 8 N 5.643797 6.201093 2.868581 2.964408 2.541826 9 N 2.567461 5.643280 5.407083 4.190419 5.146711 10 N 9.355779 11.770610 12.387421 11.734192 12.703510 11 C 6.842166 6.555160 4.342350 4.042414 3.195045 12 C 6.908965 6.812622 2.884154 4.267885 3.794773 13 C 4.692576 6.144585 2.742944 2.420913 2.509731 14 C 3.351292 4.913547 2.964285 1.379839 1.912910 15 C 3.667637 3.697909 2.426222 2.479654 2.926359 16 C 3.523855 2.337929 3.592551 2.812045 3.148297 17 C 4.617843 1.340022 3.980752 4.139316 4.371343 18 C 5.543536 2.408858 3.569429 5.052774 5.326691 19 C 5.744556 3.562578 2.348675 4.833860 5.081970 20 C 5.089453 4.065923 1.350425 3.788189 4.037801 21 C 2.868373 4.858458 3.288615 2.400801 3.209483 22 C 1.744174 4.999327 4.712309 2.897176 3.853340 23 C 1.714776 5.954498 7.091463 4.492178 5.400953 24 C 2.544416 6.146499 6.716264 4.925182 5.887643 25 C 3.990228 7.183015 7.785297 6.380152 7.346530 26 C 4.704319 8.089555 9.119763 7.339829 8.292414 27 C 6.080248 9.177715 10.174714 8.674889 9.634575 28 C 6.766686 9.455679 10.072801 9.149869 10.118663 29 C 6.301423 8.704056 8.889771 8.409590 9.369494 30 C 4.984750 7.548658 7.666212 7.024845 7.983361 31 C 8.200712 10.722339 11.340055 10.581031 11.550203 32 H 7.354837 6.835020 5.306973 4.623998 3.686048 33 H 7.408488 7.280932 2.642575 4.951454 4.633562 34 H 2.936995 2.589581 4.465023 2.443224 2.779187 35 H 6.136117 2.692287 4.500850 6.010126 6.339613 36 H 3.746818 5.601279 3.116881 3.330627 4.068869 37 H 2.446053 6.533577 8.118544 5.261448 6.111883 38 H 4.425858 8.117308 9.443322 7.187465 8.107156 39 H 6.780263 9.957500 11.188824 9.467431 10.414272 40 H 7.129248 9.171150 9.043697 9.033776 9.976899 41 H 4.917605 7.102762 6.743036 6.579474 7.510890 42 H 5.280171 6.503236 2.252748 3.356008 3.545013 43 H 4.721294 6.969847 3.798684 2.592769 2.713642 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350639 0.000000 9 N 8.191555 6.625316 6.143145 0.000000 10 N 15.696499 14.238039 13.665317 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825898 15.431804 12 C 1.320307 2.198976 1.342515 7.193066 14.599733 13 C 3.609721 2.430431 1.454067 4.890223 12.328699 14 C 4.486774 2.878886 2.439497 3.775193 11.375810 15 C 4.932721 3.739838 3.278188 3.614387 11.002044 16 C 5.573202 4.243730 4.211431 4.033148 11.154412 17 C 6.168684 5.200784 5.147010 4.821853 11.390820 18 C 6.430725 5.864760 5.509536 5.078104 11.243709 19 C 5.634048 5.317248 4.700942 5.040565 11.475544 20 C 4.720116 4.224966 3.485170 4.550518 11.526673 21 C 5.786138 4.343551 3.762439 2.408758 9.953244 22 C 7.089320 5.400164 5.043943 1.299907 8.874803 23 C 9.189630 7.251921 7.174478 2.307117 7.768514 24 C 9.305709 7.567686 7.248332 1.377382 6.864559 25 C 10.635751 8.980246 8.574614 2.458834 5.389677 26 C 11.809471 10.034741 9.735116 3.739938 4.831830 27 C 13.046373 11.337739 10.970646 4.878388 3.509033 28 C 13.225871 11.690128 11.177756 5.072475 2.596079 29 C 12.198210 10.808197 10.191512 4.224917 3.510808 30 C 10.868746 9.434243 8.851308 2.839348 4.834512 31 C 14.589287 13.099454 12.550522 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585218 16.197267 33 H 2.150605 3.226506 2.129980 7.328402 14.507506 34 H 5.889065 4.236622 4.478615 4.134654 11.247773 35 H 7.478859 6.949328 6.586813 5.461148 10.934996 36 H 6.036507 4.890833 4.041387 2.560453 9.708410 37 H 10.047037 8.027632 8.066675 3.349926 7.732126 38 H 11.843403 9.940618 9.777979 4.093629 5.635824 39 H 13.956272 12.175484 11.873783 5.844461 3.485906 40 H 12.524046 11.290495 10.572975 4.860214 3.488903 41 H 10.093042 8.809698 8.125834 2.463781 5.654390 42 H 3.931490 3.305207 2.068721 4.940666 12.118874 43 H 4.149094 2.781703 2.084866 5.093273 12.399483 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539608 0.000000 14 C 4.066080 3.617342 1.516419 0.000000 15 C 4.671296 4.121602 2.677688 1.553807 0.000000 16 C 5.078923 5.054096 3.893847 2.587367 1.485176 17 C 5.808363 5.750528 4.987136 3.821165 2.457697 18 C 6.371741 5.878855 5.296744 4.361470 2.818461 19 C 5.794099 4.924870 4.472264 3.852108 2.412327 20 C 4.845225 3.857224 3.147830 2.661542 1.475362 21 C 5.491023 4.794360 2.596849 1.472674 1.574181 22 C 6.620952 6.175792 3.877814 2.617459 2.674386 23 C 8.505672 8.401146 6.079048 4.784818 4.870536 24 C 8.805695 8.377610 6.027100 4.829426 4.734186 25 C 10.207651 9.648529 7.301621 6.183458 5.979949 26 C 11.287373 10.867171 8.477625 7.327526 7.201762 27 C 12.582122 12.060223 9.680633 8.578637 8.381670 28 C 12.898048 12.167758 9.858979 8.844915 8.526659 29 C 11.974372 11.100969 8.875784 7.931922 7.532303 30 C 10.607903 9.796106 7.549436 6.561445 6.196427 31 C 14.299093 13.507584 11.220244 10.243108 9.890450 32 H 1.080202 3.134259 4.461994 4.885004 5.445684 33 H 3.149835 1.080281 2.876449 4.058179 4.417575 34 H 5.159953 5.480429 4.171696 2.768436 2.226750 35 H 7.443088 6.928810 6.316726 5.341898 3.790607 36 H 5.964058 4.894533 2.761019 2.186140 2.209844 37 H 9.275510 9.323648 7.023604 5.725049 5.841752 38 H 11.207790 10.977120 8.574185 7.378755 7.371889 39 H 13.433102 12.999447 10.595680 9.473725 9.323098 40 H 12.410260 11.385753 9.264144 8.416725 7.935216 41 H 9.934292 8.985847 6.838282 5.935309 5.485122 42 H 4.143920 2.666089 1.087416 2.175393 2.895819 43 H 3.893044 3.176957 1.093744 2.118358 3.545271 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456650 0.000000 19 C 2.745522 2.359608 1.341825 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636850 3.726714 4.044290 3.615655 2.649893 22 C 3.096320 4.133903 4.643021 4.572939 3.880846 23 C 4.720917 5.567105 6.299816 6.603914 6.139710 24 C 4.842341 5.577567 6.000021 6.180785 5.786190 25 C 6.106201 6.669299 6.902928 7.108102 6.858681 26 C 7.185482 7.738288 8.086007 8.398572 8.166585 27 C 8.395229 8.845966 9.060667 9.374234 9.232125 28 C 8.671363 9.023268 9.012012 9.237289 9.179301 29 C 7.811033 8.135634 7.976649 8.089794 8.045880 30 C 6.495186 6.917399 6.853972 6.941754 6.802568 31 C 10.040007 10.321388 10.227149 10.456851 10.465256 32 H 5.615912 6.274326 6.965818 6.538017 5.694163 33 H 5.520043 6.125467 6.004311 4.883114 3.866448 34 H 1.082884 2.109482 3.402504 3.827955 3.433445 35 H 3.300602 2.195940 1.088186 2.160659 3.330568 36 H 3.478975 4.380943 4.358144 3.684004 2.728035 37 H 5.538276 6.326258 7.149098 7.560666 7.142146 38 H 7.237684 7.865480 8.397070 8.771770 8.476596 39 H 9.261976 9.714836 10.001753 10.371973 10.229832 40 H 8.306332 8.542864 8.202810 8.235118 8.266124 41 H 5.936926 6.332996 6.118700 6.072864 5.935505 42 H 4.305257 5.242188 5.253398 4.230487 2.932724 43 H 4.676235 5.872494 6.281185 5.509594 4.187855 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540215 1.475023 0.000000 26 C 6.096931 4.721634 3.025055 2.507419 1.400788 27 C 7.281519 5.973486 4.408038 3.778604 2.421870 28 C 7.448667 6.305939 5.209625 4.268496 2.793599 29 C 6.486133 5.516513 4.953218 3.763931 2.421398 30 C 5.124805 4.130419 3.771733 2.484810 1.400264 31 C 8.829765 7.726979 6.623919 5.706901 4.232015 32 H 6.321310 7.339932 9.052546 9.476336 10.909274 33 H 4.999047 6.449837 8.782948 8.594972 9.769435 34 H 2.969140 3.077022 4.280079 4.703089 6.054311 35 H 4.841401 5.243140 6.652521 6.263880 6.981102 36 H 1.085548 2.129265 4.483625 3.906536 4.937324 37 H 4.931064 3.482313 1.080016 2.211308 2.944220 38 H 6.291835 4.839863 2.725625 2.734127 2.161297 39 H 8.227160 6.869153 5.071903 4.655411 3.406643 40 H 6.949113 6.155195 5.896387 4.634514 3.406246 41 H 4.466455 3.729727 4.035383 2.673208 2.145417 42 H 2.752654 4.145293 6.481074 6.199352 7.341284 43 H 3.076891 4.101361 6.080540 6.111881 7.380155 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926648 13.249842 13.639917 12.770331 11.392997 33 H 11.046674 12.169628 12.156906 11.016215 9.767019 34 H 6.987794 8.268453 8.716431 7.998895 6.666689 35 H 8.113929 8.972580 8.842528 7.824532 6.827653 36 H 6.255953 7.319316 7.302883 6.216879 4.927161 37 H 2.915011 4.248631 5.283822 5.309245 4.310802 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083499 42 H 8.599469 9.712766 9.737404 8.652874 7.386934 43 H 8.469088 9.680986 9.932941 9.029755 7.719456 31 32 33 34 35 31 C 0.000000 32 H 15.055174 0.000000 33 H 13.448013 4.165316 0.000000 34 H 10.114881 5.563443 6.090494 0.000000 35 H 9.972527 8.010252 6.995511 4.185516 0.000000 36 H 8.621948 6.890959 4.865841 3.979690 5.081208 37 H 6.626593 9.742627 9.760778 4.969245 7.443526 38 H 4.587935 11.772312 11.255370 6.879531 8.490237 39 H 2.672045 14.060924 13.147963 9.054635 9.897622 40 H 2.673183 13.251746 11.202817 8.614149 7.985142 41 H 4.603185 10.767614 8.885539 6.259222 6.130224 42 H 11.044844 5.193443 2.568809 4.792211 6.214304 43 H 11.292343 4.797405 3.536040 4.764026 7.282511 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605420 2.255853 0.000000 39 H 8.318901 4.703387 2.462614 0.000000 40 H 6.540221 6.331027 4.957273 4.297940 0.000000 41 H 4.123410 4.781243 4.293426 4.957438 2.486198 42 H 2.492687 7.489865 8.827337 10.679802 8.921237 43 H 3.226473 6.963452 8.497806 10.548310 9.471193 41 42 43 41 H 0.000000 42 H 6.571076 0.000000 43 H 7.095868 1.782416 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): 0.3255864 0.0636694 0.0617262 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 2864.6312438062 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000032 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2231 2147. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2404 1991. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 3 cycles NFock= 3 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 0.000001660 -0.000000492 -0.000000055 2 9 -0.000000576 -0.000002201 0.000000438 3 9 -0.000001810 0.000001328 -0.000000173 4 8 0.000001194 0.000000685 -0.000000269 5 1 0.000001183 0.000000919 -0.000000147 6 7 -0.000000529 0.000002404 -0.000000415 7 7 0.000000539 0.000001821 -0.000000289 8 7 -0.000000111 0.000002059 -0.000000324 9 7 0.000000143 -0.000000103 0.000000099 10 7 -0.000000314 -0.000002076 0.000000383 11 6 0.000000277 0.000002086 -0.000000374 12 6 -0.000000738 0.000002508 -0.000000411 13 6 0.000000064 0.000002059 -0.000000319 14 6 0.000000196 0.000000932 -0.000000218 15 6 -0.000000488 0.000000288 0.000000100 16 6 -0.000000274 -0.000000700 0.000000096 17 6 -0.000000931 -0.000001415 0.000000245 18 6 -0.000001891 -0.000001031 0.000000297 19 6 -0.000002200 -0.000000477 0.000000212 20 6 -0.000001542 0.000000605 -0.000000047 21 6 -0.000000102 0.000000719 -0.000000189 22 6 0.000000511 -0.000000021 0.000000008 23 6 0.000001737 -0.000000902 0.000000108 24 6 0.000000854 -0.000000676 0.000000057 25 6 0.000000648 -0.000001008 0.000000102 26 6 0.000001330 -0.000001480 0.000000082 27 6 0.000000992 -0.000001981 0.000000154 28 6 0.000000162 -0.000001579 0.000000206 29 6 -0.000000381 -0.000000991 0.000000071 30 6 -0.000000237 -0.000000905 0.000000107 31 6 -0.000000082 -0.000001778 0.000000553 32 1 0.000000649 0.000001780 -0.000000300 33 1 -0.000001383 0.000002865 -0.000000384 34 1 0.000000525 -0.000000890 0.000000121 35 1 -0.000002295 -0.000001816 0.000000435 36 1 -0.000000582 0.000001072 -0.000000120 37 1 0.000002302 -0.000001344 0.000000075 38 1 0.000001997 -0.000001572 0.000000154 39 1 0.000001557 -0.000002111 0.000000287 40 1 -0.000001202 -0.000000939 0.000000264 41 1 -0.000000777 -0.000000475 0.000000159 42 1 -0.000000678 0.000002323 -0.000000341 43 1 0.000000602 0.000002511 -0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002865 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 0.000000311 RMS 0.000000071 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= 2.82D-11 DEPred=-4.99D-12 R=-5.65D+00 Trust test=-5.65D+00 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.20277138D-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= 2.24700263D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60287 -0.00000 0.00000 0.00000 0.00000 2.60287 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 -0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 -0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 -0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 -0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 -0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71822 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55227 A2 1.87132 0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 -0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27676 A8 1.95007 -0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90259 A18 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 -0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10532 0.00000 0.00000 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0.00000 -0.19238 D60 -2.54931 -0.00000 0.00000 0.00000 0.00000 -2.54930 D61 2.32753 -0.00000 0.00000 -0.00000 -0.00000 2.32753 D62 -0.02939 -0.00000 0.00000 0.00000 0.00000 -0.02939 D63 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D64 -0.20508 -0.00000 0.00000 0.00000 0.00000 -0.20508 D65 -0.01840 0.00000 0.00000 -0.00000 -0.00000 -0.01840 D66 2.92186 -0.00000 0.00000 -0.00000 -0.00000 2.92186 D67 -2.82269 -0.00000 0.00000 0.00000 0.00000 -2.82269 D68 0.53623 -0.00000 0.00000 0.00000 0.00000 0.53623 D69 0.51590 0.00000 0.00000 0.00000 0.00000 0.51590 D70 -2.40836 0.00000 0.00000 0.00000 0.00000 -2.40836 D71 -0.28212 -0.00000 0.00000 -0.00000 -0.00000 -0.28212 D72 2.62557 -0.00000 0.00000 -0.00000 -0.00000 2.62557 D73 2.72194 -0.00000 0.00000 -0.00001 -0.00001 2.72193 D74 -0.25477 -0.00000 0.00000 -0.00000 -0.00000 -0.25477 D75 -0.14305 0.00000 0.00000 0.00002 0.00002 -0.14303 D76 2.98584 0.00000 0.00000 0.00003 0.00003 2.98587 D77 1.17345 -0.00000 0.00000 0.00002 0.00002 1.17347 D78 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000320 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-6.189190D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582920 5.331189 7.264154 2 9 0 -1.126001 7.964937 3.820268 3 9 0 3.877100 9.621361 3.832049 4 8 0 3.100066 5.639926 4.899418 5 1 0 3.275064 5.388971 3.970572 6 7 0 5.296550 7.400562 0.961281 7 7 0 4.415987 5.999758 2.488739 8 7 0 4.967711 7.072054 3.097019 9 7 0 2.037261 7.549110 8.475044 10 7 0 -0.334741 9.377332 15.478894 11 6 0 4.635356 6.244814 1.209144 12 6 0 5.483616 7.895702 2.170848 13 6 0 4.926136 7.189506 4.545739 14 6 0 3.519090 6.945277 5.055736 15 6 0 2.407039 8.020740 4.910703 16 6 0 1.047499 7.532792 4.565291 17 6 0 0.103318 8.392321 4.139293 18 6 0 0.339767 9.824195 4.264436 19 6 0 1.628874 10.191344 4.202010 20 6 0 2.656136 9.361243 4.347056 21 6 0 3.043518 7.598248 6.287089 22 6 0 2.260670 6.935959 7.350815 23 6 0 0.956817 5.544697 8.846199 24 6 0 1.298789 6.773325 9.341068 25 6 0 0.947369 7.316157 10.666786 26 6 0 0.338621 6.517205 11.643162 27 6 0 0.005172 7.042993 12.881081 28 6 0 0.283800 8.385927 13.160673 29 6 0 0.896977 9.192534 12.196441 30 6 0 1.225048 8.656930 10.959979 31 6 0 -0.058833 8.935584 14.445011 32 1 0 4.306237 5.565879 0.436121 33 1 0 5.967404 8.828035 2.423258 34 1 0 0.817141 6.480081 4.671934 35 1 0 -0.478074 10.459477 4.598651 36 1 0 3.666305 8.391679 6.688361 37 1 0 0.375644 4.764100 9.314535 38 1 0 0.129823 5.471870 11.442305 39 1 0 -0.464985 6.421849 13.635067 40 1 0 1.111055 10.231539 12.420715 41 1 0 1.700011 9.271280 10.204364 42 1 0 5.297160 8.175384 4.815661 43 1 0 5.570581 6.422130 4.984032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112263 0.000000 3 F 5.953838 5.270190 0.000000 4 O 2.826487 4.942660 4.194626 0.000000 5 H 3.703292 5.101722 4.277238 0.977936 0.000000 6 N 7.602602 7.052765 3.897191 4.840796 4.145930 7 N 5.592660 6.028975 3.900115 2.769928 1.967383 8 N 5.643796 6.201101 2.868566 2.964410 2.541833 9 N 2.567461 5.643233 5.407091 4.190423 5.146710 10 N 9.355782 11.770494 12.387420 11.734199 12.703512 11 C 6.842165 6.555153 4.342310 4.042416 3.195051 12 C 6.908974 6.812665 2.884160 4.267895 3.794787 13 C 4.692571 6.144589 2.742946 2.420913 2.509737 14 C 3.351290 4.913548 2.964289 1.379840 1.912908 15 C 3.667641 3.697909 2.426224 2.479655 2.926350 16 C 3.523860 2.337929 3.592549 2.812048 3.148286 17 C 4.617847 1.340022 3.980750 4.139320 4.371334 18 C 5.543541 2.408859 3.569429 5.052778 5.326682 19 C 5.744558 3.562576 2.348675 4.833860 5.081958 20 C 5.089459 4.065924 1.350424 3.788190 4.037791 21 C 2.868373 4.858452 3.288627 2.400803 3.209481 22 C 1.744174 4.999310 4.712318 2.897177 3.853338 23 C 1.714776 5.954467 7.091470 4.492178 5.400949 24 C 2.544417 6.146445 6.716271 4.925185 5.887642 25 C 3.990229 7.182938 7.785302 6.380156 7.346530 26 C 4.704320 8.089420 9.119764 7.339842 8.292421 27 C 6.080249 9.177574 10.174713 8.674901 9.634581 28 C 6.766688 9.455577 10.072801 9.149875 10.118664 29 C 6.301425 8.704006 8.889774 8.409588 9.369488 30 C 4.984752 7.548626 7.666218 7.024842 7.983354 31 C 8.200715 10.722228 11.340054 10.581037 11.550204 32 H 7.354833 6.834994 5.306922 4.623998 3.686049 33 H 7.408503 7.281001 2.642618 4.951468 4.633577 34 H 2.937001 2.589582 4.465019 2.443227 2.779176 35 H 6.136118 2.692289 4.500850 6.010127 6.339603 36 H 3.746816 5.601273 3.116901 3.330629 4.068870 37 H 2.446052 6.533550 8.118549 5.261446 6.111878 38 H 4.425859 8.117138 9.443324 7.187486 8.107170 39 H 6.780264 9.957326 11.188822 9.467447 10.414282 40 H 7.129251 9.171129 9.043700 9.033770 9.976890 41 H 4.917608 7.102785 6.743046 6.579463 7.510877 42 H 5.280165 6.503237 2.252757 3.356008 3.545017 43 H 4.721287 6.969850 3.798687 2.592768 2.713654 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191561 6.625307 6.143148 0.000000 10 N 15.696502 14.238033 13.665326 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825893 15.431796 12 C 1.320307 2.198975 1.342515 7.193078 14.599746 13 C 3.609721 2.430433 1.454067 4.890231 12.328719 14 C 4.486781 2.878872 2.439497 3.775196 11.375814 15 C 4.932730 3.739807 3.278184 3.614374 11.002017 16 C 5.573223 4.243699 4.211432 4.033121 11.154356 17 C 6.168712 5.200751 5.147014 4.821813 11.390729 18 C 6.430748 5.864724 5.509537 5.078063 11.243609 19 C 5.634061 5.317208 4.700937 5.040536 11.475475 20 C 4.720119 4.224926 3.485162 4.550508 11.526640 21 C 5.786144 4.343536 3.762438 2.408759 9.953244 22 C 7.089328 5.400153 5.043944 1.299907 8.874804 23 C 9.189638 7.251913 7.174479 2.307116 7.768518 24 C 9.305716 7.567678 7.248336 1.377382 6.864560 25 C 10.635757 8.980238 8.574620 2.458834 5.389679 26 C 11.809486 10.034746 9.735137 3.739943 4.831831 27 C 13.046385 11.337743 10.970665 4.878391 3.509034 28 C 13.225875 11.690122 11.177764 5.072475 2.596080 29 C 12.198206 10.808179 10.191506 4.224912 3.510809 30 C 10.868742 9.434224 8.851299 2.839341 4.834513 31 C 14.589290 13.099448 12.550530 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585205 16.197250 33 H 2.150605 3.226506 2.129979 7.328424 14.507529 34 H 5.889086 4.236596 4.478618 4.134629 11.247724 35 H 7.478884 6.949292 6.586813 5.461096 10.934866 36 H 6.036510 4.890821 4.041386 2.560458 9.708418 37 H 10.047045 8.027623 8.066675 3.349925 7.732133 38 H 11.843428 9.940635 9.778013 4.093640 5.635824 39 H 13.956289 12.175495 11.873811 5.844466 3.485906 40 H 12.524034 11.290470 10.572959 4.860206 3.488905 41 H 10.093030 8.809668 8.125811 2.463768 5.654391 42 H 3.931488 3.305206 2.068721 4.940673 12.118892 43 H 4.149090 2.781721 2.084867 5.093290 12.399524 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539606 0.000000 14 C 4.066075 3.617353 1.516418 0.000000 15 C 4.671279 4.121621 2.677686 1.553806 0.000000 16 C 5.078910 5.054126 3.893848 2.587367 1.485177 17 C 5.808350 5.750566 4.987138 3.821165 2.457697 18 C 6.371723 5.878892 5.296744 4.361470 2.818461 19 C 5.794073 4.924899 4.472262 3.852106 2.412325 20 C 4.845197 3.857244 3.147827 2.661542 1.475363 21 C 5.491016 4.794370 2.596848 1.472674 1.574180 22 C 6.620947 6.175803 3.877815 2.617460 2.674382 23 C 8.505670 8.401157 6.079050 4.784817 4.870530 24 C 8.805691 8.377622 6.027109 4.829428 4.734174 25 C 10.207645 9.648542 7.301633 6.183461 5.979931 26 C 11.287376 10.867196 8.477659 7.327538 7.201734 27 C 12.582123 12.060246 9.680666 8.578648 8.381640 28 C 12.898041 12.167771 9.858996 8.844918 8.526635 29 C 11.974357 11.100970 8.875781 7.931917 7.532289 30 C 10.607888 9.796106 7.549428 6.561438 6.196417 31 C 14.299085 13.507596 11.220263 10.243112 9.890425 32 H 1.080202 3.134259 4.461995 4.884996 5.445657 33 H 3.149834 1.080281 2.876446 4.058197 4.417613 34 H 5.159945 5.480456 4.171697 2.768436 2.226750 35 H 7.443071 6.928846 6.316724 5.341896 3.790606 36 H 5.964051 4.894540 2.761018 2.186142 2.209845 37 H 9.275508 9.323657 7.023603 5.725047 5.841747 38 H 11.207804 10.977157 8.574236 7.378776 7.371858 39 H 13.433108 12.999477 10.595724 9.473740 9.323063 40 H 12.410238 11.385745 9.264128 8.416714 7.935206 41 H 9.934270 8.985836 6.838253 5.935293 5.485124 42 H 4.143918 2.666087 1.087416 2.175393 2.895816 43 H 3.893054 3.176945 1.093744 2.118358 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745519 2.359605 1.341824 0.000000 20 C 2.445113 2.738404 2.363624 1.328674 0.000000 21 C 2.636847 3.726708 4.044284 3.615649 2.649895 22 C 3.096310 4.133888 4.643007 4.572928 3.880846 23 C 4.720902 5.567081 6.299794 6.603899 6.139706 24 C 4.842311 5.577523 5.999977 6.180755 5.786179 25 C 6.106161 6.669237 6.902864 7.108058 6.858663 26 C 7.185414 7.738183 8.085900 8.398499 8.166553 27 C 8.395160 8.845856 9.060552 9.374156 9.232090 28 C 8.671312 9.023187 9.011925 9.237229 9.179274 29 C 7.811008 8.135593 7.976603 8.089761 8.045866 30 C 6.495171 6.917373 6.853943 6.941732 6.802560 31 C 10.039953 10.321301 10.227054 10.456785 10.465225 32 H 5.615885 6.274296 6.965783 6.537976 5.694123 33 H 5.520093 6.125531 6.004379 4.883177 3.866498 34 H 1.082884 2.109482 3.402505 3.827952 3.433445 35 H 3.300602 2.195942 1.088185 2.160659 3.330569 36 H 3.478973 4.380939 4.358138 3.684001 2.728040 37 H 5.538264 6.326238 7.149081 7.560654 7.142144 38 H 7.237600 7.865350 8.396941 8.771686 8.476559 39 H 9.261891 9.714703 10.001616 10.371880 10.229789 40 H 8.306321 8.542846 8.202787 8.235100 8.266116 41 H 5.936940 6.333015 6.118719 6.072877 5.935514 42 H 4.305256 5.242188 5.253396 4.230483 2.932722 43 H 4.676236 5.872496 6.281185 5.509591 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096937 4.721638 3.025052 2.507420 1.400788 27 C 7.281524 5.973489 4.408037 3.778605 2.421870 28 C 7.448667 6.305939 5.209628 4.268497 2.793600 29 C 6.486126 5.516510 4.953223 3.763931 2.421399 30 C 5.124797 4.130414 3.771738 2.484810 1.400264 31 C 8.829765 7.726979 6.623923 5.706902 4.232017 32 H 6.321298 7.339922 9.052540 9.476326 10.909261 33 H 4.999067 6.449856 8.782964 8.594993 9.769457 34 H 2.969137 3.077012 4.280063 4.703061 6.054274 35 H 4.841391 5.243120 6.652491 6.263823 6.981018 36 H 1.085548 2.129266 4.483625 3.906541 4.937330 37 H 4.931063 3.482312 1.080016 2.211308 2.944223 38 H 6.291849 4.839872 2.725618 2.734130 2.161298 39 H 8.227168 6.869158 5.071901 4.655412 3.406644 40 H 6.949102 6.155189 5.896393 4.634514 3.406246 41 H 4.466441 3.729719 4.035390 2.673208 2.145416 42 H 2.752651 4.145293 6.481074 6.199359 7.341295 43 H 3.076891 4.101365 6.080546 6.111899 7.380181 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399742 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438418 2.456759 3.724439 32 H 11.926641 13.249832 13.639901 12.770310 11.392977 33 H 11.046708 12.169661 12.156928 11.016224 9.767028 34 H 6.987730 8.268389 8.716386 7.998873 6.666676 35 H 8.113793 8.972432 8.842414 7.824470 6.827613 36 H 6.255972 7.319333 7.302890 6.216872 4.927151 37 H 2.915004 4.248629 5.283828 5.309255 4.310812 38 H 1.084743 2.134020 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599502 9.712798 9.737419 8.652868 7.386923 43 H 8.469148 9.681045 9.932976 9.029760 7.719452 31 32 33 34 35 31 C 0.000000 32 H 15.055157 0.000000 33 H 13.448035 4.165316 0.000000 34 H 10.114833 5.563423 6.090538 0.000000 35 H 9.972403 8.010218 6.995579 4.185516 0.000000 36 H 8.621955 6.890948 4.865857 3.979688 5.081196 37 H 6.626600 9.742621 9.760792 4.969231 7.443502 38 H 4.587935 11.772314 11.255417 6.879449 8.490075 39 H 2.672046 14.060918 13.148004 9.054556 9.897445 40 H 2.673184 13.251720 11.202817 8.614142 7.985110 41 H 4.603185 10.767589 8.885534 6.259235 6.130243 42 H 11.044861 5.193440 2.568808 4.792211 6.214298 43 H 11.292382 4.797419 3.536016 4.764028 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605451 2.255830 0.000000 39 H 8.318925 4.703380 2.462613 0.000000 40 H 6.540205 6.331041 4.957273 4.297940 0.000000 41 H 4.123383 4.781257 4.293426 4.957438 2.486198 42 H 2.492684 7.489864 8.827388 10.679846 8.921216 43 H 3.226473 6.963455 8.497891 10.548387 9.471179 41 42 43 41 H 0.000000 42 H 6.571041 0.000000 43 H 7.095832 1.782417 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): 0.3255885 0.0636695 0.0617263 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 2864.6328415222 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000111 -0.000077 0.000051 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3043. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2413 1999. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1782. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3329 327. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001707 -0.000000314 0.000000097 2 9 -0.000000618 -0.000002199 0.000000383 3 9 -0.000001713 0.000001333 -0.000000109 4 8 0.000001029 0.000000883 0.000000079 5 1 0.000001272 0.000000894 -0.000000433 6 7 -0.000000774 0.000002521 -0.000000246 7 7 0.000000663 0.000001746 -0.000000452 8 7 0.000000027 0.000002303 -0.000000307 9 7 0.000000306 -0.000000222 -0.000000161 10 7 -0.000000177 -0.000002134 0.000000285 11 6 0.000000328 0.000001770 -0.000000386 12 6 -0.000000692 0.000002530 -0.000000362 13 6 -0.000000112 0.000002072 -0.000000430 14 6 0.000000337 0.000001006 -0.000000112 15 6 -0.000000565 0.000000227 -0.000000093 16 6 -0.000000219 -0.000000737 0.000000124 17 6 -0.000000970 -0.000001221 0.000000290 18 6 -0.000001866 -0.000001447 0.000000328 19 6 -0.000002198 -0.000000007 0.000000107 20 6 -0.000001641 0.000000280 0.000000107 21 6 0.000000015 0.000000518 0.000000004 22 6 0.000000417 0.000000214 -0.000000156 23 6 0.000001506 -0.000000987 -0.000000010 24 6 0.000000903 -0.000000769 0.000000082 25 6 0.000000610 -0.000001054 0.000000209 26 6 0.000001235 -0.000001438 0.000000321 27 6 0.000001180 -0.000001541 0.000000259 28 6 0.000000204 -0.000001559 0.000000265 29 6 -0.000000641 -0.000001247 0.000000332 30 6 -0.000000296 -0.000000680 0.000000249 31 6 -0.000000125 -0.000001976 0.000000111 32 1 0.000000701 0.000001758 -0.000000372 33 1 -0.000001396 0.000002873 -0.000000409 34 1 0.000000525 -0.000000852 0.000000105 35 1 -0.000002320 -0.000001763 0.000000400 36 1 -0.000000592 0.000001089 -0.000000176 37 1 0.000002282 -0.000001390 0.000000160 38 1 0.000002069 -0.000001681 0.000000158 39 1 0.000001651 -0.000002132 0.000000235 40 1 -0.000001221 -0.000000985 0.000000203 41 1 -0.000000800 -0.000000440 0.000000092 42 1 -0.000000639 0.000002293 -0.000000345 43 1 0.000000609 0.000002466 -0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002873 RMS 0.000001105 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 0.000000065 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= -2.27D-11 DEPred=-6.19D-11 R= 3.67D-01 Trust test= 3.67D-01 RLast= 2.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-5.55435137D-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: 0.65072 0.34928 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 -0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 -0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 -0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 -0.00000 0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 0.00000 2.45647 R14 2.60287 0.00000 -0.00000 0.00000 0.00000 2.60288 R15 2.18766 -0.00000 -0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 0.00000 -0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 -0.00000 -0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 -0.00000 -0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 0.00000 -0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 -0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 -0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 -0.00000 -0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 -0.00000 -0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 -0.00000 0.00000 2.05637 R31 2.51083 0.00000 0.00000 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D108 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 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=-1.715188D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582891 5.331200 7.264146 2 9 0 -1.125997 7.964949 3.820236 3 9 0 3.877108 9.621364 3.832059 4 8 0 3.100055 5.639929 4.899417 5 1 0 3.275063 5.388971 3.970574 6 7 0 5.296555 7.400555 0.961289 7 7 0 4.416006 5.999743 2.488748 8 7 0 4.967714 7.072048 3.097027 9 7 0 2.037251 7.549113 8.475043 10 7 0 -0.334712 9.377318 15.478911 11 6 0 4.635375 6.244799 1.209153 12 6 0 5.483612 7.895701 2.170856 13 6 0 4.926133 7.189503 4.545746 14 6 0 3.519083 6.945279 5.055737 15 6 0 2.407035 8.020745 4.910698 16 6 0 1.047496 7.532799 4.565277 17 6 0 0.103320 8.392331 4.139271 18 6 0 0.339772 9.824203 4.264413 19 6 0 1.628879 10.191352 4.201998 20 6 0 2.656139 9.361247 4.347054 21 6 0 3.043507 7.598251 6.287087 22 6 0 2.260653 6.935965 7.350811 23 6 0 0.956793 5.544707 8.846192 24 6 0 1.298776 6.773329 9.341066 25 6 0 0.947366 7.316158 10.666788 26 6 0 0.338646 6.517196 11.643174 27 6 0 0.005204 7.042980 12.881096 28 6 0 0.283812 8.385920 13.160682 29 6 0 0.896961 9.192536 12.196441 30 6 0 1.225025 8.656936 10.959975 31 6 0 -0.058812 8.935572 14.445024 32 1 0 4.306267 5.565857 0.436131 33 1 0 5.967389 8.828040 2.423264 34 1 0 0.817135 6.480089 4.671920 35 1 0 -0.478071 10.459488 4.598620 36 1 0 3.666294 8.391681 6.688361 37 1 0 0.375613 4.764113 9.314527 38 1 0 0.129867 5.471856 11.442323 39 1 0 -0.464929 6.421829 13.635091 40 1 0 1.111024 10.231546 12.420710 41 1 0 1.699967 9.271293 10.204352 42 1 0 5.297158 8.175381 4.815669 43 1 0 5.570573 6.422126 4.984044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112262 0.000000 3 F 5.953835 5.270191 0.000000 4 O 2.826489 4.942658 4.194626 0.000000 5 H 3.703296 5.101725 4.277242 0.977936 0.000000 6 N 7.602600 7.052750 3.897197 4.840792 4.145924 7 N 5.592666 6.028987 3.900133 2.769931 1.967384 8 N 5.643798 6.201098 2.868572 2.964410 2.541830 9 N 2.567461 5.643251 5.407087 4.190422 5.146712 10 N 9.355781 11.770540 12.387418 11.734197 12.703512 11 C 6.842168 6.555156 4.342326 4.042416 3.195048 12 C 6.908972 6.812648 2.884158 4.267891 3.794781 13 C 4.692574 6.144587 2.742945 2.420913 2.509735 14 C 3.351292 4.913548 2.964288 1.379840 1.912908 15 C 3.667640 3.697909 2.426223 2.479655 2.926353 16 C 3.523858 2.337929 3.592550 2.812046 3.148290 17 C 4.617845 1.340022 3.980751 4.139318 4.371337 18 C 5.543539 2.408859 3.569429 5.052776 5.326685 19 C 5.744557 3.562577 2.348675 4.833860 5.081962 20 C 5.089457 4.065924 1.350424 3.788189 4.037795 21 C 2.868373 4.858454 3.288622 2.400802 3.209482 22 C 1.744174 4.999316 4.712314 2.897177 3.853339 23 C 1.714776 5.954479 7.091467 4.492179 5.400953 24 C 2.544417 6.146466 6.716268 4.925185 5.887644 25 C 3.990229 7.182969 7.785299 6.380156 7.346531 26 C 4.704320 8.089470 9.119763 7.339839 8.292420 27 C 6.080249 9.177627 10.174712 8.674898 9.634581 28 C 6.766687 9.455618 10.072800 9.149873 10.118665 29 C 6.301424 8.704030 8.889772 8.409589 9.369491 30 C 4.984751 7.548643 7.666214 7.024844 7.983357 31 C 8.200714 10.722272 11.340053 10.581036 11.550204 32 H 7.354837 6.835005 5.306943 4.623998 3.686049 33 H 7.408498 7.280974 2.642601 4.951463 4.633571 34 H 2.936999 2.589582 4.465021 2.443225 2.779179 35 H 6.136117 2.692288 4.500851 6.010126 6.339606 36 H 3.746817 5.601276 3.116893 3.330628 4.068869 37 H 2.446053 6.533561 8.118547 5.261448 6.111882 38 H 4.425859 8.117199 9.443323 7.187481 8.107167 39 H 6.780264 9.957389 11.188822 9.467443 10.414280 40 H 7.129250 9.171144 9.043698 9.033772 9.976894 41 H 4.917607 7.102784 6.743041 6.579467 7.510882 42 H 5.280168 6.503236 2.252753 3.356008 3.545015 43 H 4.721291 6.969849 3.798686 2.592769 2.713650 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191558 6.625311 6.143147 0.000000 10 N 15.696499 14.238036 13.665322 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431799 12 C 1.320307 2.198975 1.342515 7.193073 14.599740 13 C 3.609721 2.430432 1.454067 4.890228 12.328711 14 C 4.486779 2.878878 2.439497 3.775195 11.375812 15 C 4.932727 3.739820 3.278187 3.614379 11.002027 16 C 5.573214 4.243712 4.211432 4.033131 11.154378 17 C 6.168701 5.200765 5.147013 4.821828 11.390764 18 C 6.430739 5.864739 5.509537 5.078078 11.243647 19 C 5.634056 5.317225 4.700940 5.040546 11.475500 20 C 4.720118 4.224943 3.485166 4.550511 11.526651 21 C 5.786141 4.343543 3.762439 2.408758 9.953244 22 C 7.089325 5.400159 5.043944 1.299907 8.874803 23 C 9.189636 7.251918 7.174480 2.307117 7.768516 24 C 9.305714 7.567683 7.248335 1.377382 6.864560 25 C 10.635755 8.980243 8.574618 2.458834 5.389678 26 C 11.809481 10.034747 9.735130 3.739942 4.831830 27 C 13.046381 11.337743 10.970659 4.878390 3.509033 28 C 13.225873 11.690126 11.177761 5.072475 2.596079 29 C 12.198207 10.808187 10.191507 4.224914 3.510808 30 C 10.868743 9.434231 8.851302 2.839343 4.834512 31 C 14.589288 13.099451 12.550527 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585211 16.197257 33 H 2.150605 3.226506 2.129979 7.328415 14.507519 34 H 5.889078 4.236608 4.478617 4.134640 11.247744 35 H 7.478874 6.949308 6.586813 5.461116 10.934916 36 H 6.036508 4.890827 4.041386 2.560456 9.708414 37 H 10.047043 8.027629 8.066676 3.349925 7.732131 38 H 11.843420 9.940631 9.778003 4.093637 5.635824 39 H 13.956283 12.175494 11.873803 5.844465 3.485906 40 H 12.524037 11.290480 10.572963 4.860209 3.488904 41 H 10.093033 8.809680 8.125818 2.463773 5.654390 42 H 3.931488 3.305207 2.068721 4.940670 12.118883 43 H 4.149092 2.781714 2.084867 5.093284 12.399508 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479923 2.539607 0.000000 14 C 4.066078 3.617349 1.516419 0.000000 15 C 4.671287 4.121614 2.677687 1.553807 0.000000 16 C 5.078916 5.054115 3.893848 2.587367 1.485177 17 C 5.808356 5.750551 4.987137 3.821165 2.457697 18 C 6.371731 5.878877 5.296744 4.361470 2.818461 19 C 5.794085 4.924887 4.472263 3.852107 2.412326 20 C 4.845209 3.857236 3.147828 2.661543 1.475363 21 C 5.491019 4.794367 2.596849 1.472674 1.574180 22 C 6.620950 6.175799 3.877815 2.617460 2.674383 23 C 8.505673 8.401154 6.079050 4.784818 4.870532 24 C 8.805694 8.377618 6.027106 4.829428 4.734178 25 C 10.207649 9.648537 7.301629 6.183460 5.979938 26 C 11.287377 10.867187 8.477648 7.327534 7.201744 27 C 12.582124 12.060238 9.680654 8.578644 8.381650 28 C 12.898044 12.167765 9.858989 8.844917 8.526644 29 C 11.974363 11.100968 8.875781 7.931919 7.532295 30 C 10.607894 9.796104 7.549430 6.561441 6.196421 31 C 14.299089 13.507591 11.220255 10.243111 9.890434 32 H 1.080202 3.134259 4.461995 4.885000 5.445669 33 H 3.149835 1.080281 2.876447 4.058190 4.417598 34 H 5.159949 5.480446 4.171696 2.768436 2.226750 35 H 7.443079 6.928832 6.316725 5.341897 3.790606 36 H 5.964054 4.894537 2.761018 2.186141 2.209845 37 H 9.275511 9.323655 7.023604 5.725049 5.841750 38 H 11.207801 10.977145 8.574220 7.378769 7.371869 39 H 13.433107 12.999466 10.595709 9.473736 9.323076 40 H 12.410246 11.385746 9.264131 8.416717 7.935211 41 H 9.934279 8.985838 6.838261 5.935298 5.485124 42 H 4.143919 2.666088 1.087416 2.175393 2.895817 43 H 3.893050 3.176950 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636848 3.726711 4.044286 3.615651 2.649894 22 C 3.096314 4.133894 4.643012 4.572932 3.880845 23 C 4.720908 5.567090 6.299802 6.603904 6.139708 24 C 4.842323 5.577540 5.999994 6.180766 5.786183 25 C 6.106177 6.669261 6.902888 7.108074 6.858669 26 C 7.185439 7.738221 8.085939 8.398525 8.166564 27 C 8.395186 8.845897 9.060594 9.374183 9.232102 28 C 8.671332 9.023219 9.011958 9.237251 9.179283 29 C 7.811020 8.135612 7.976623 8.089774 8.045871 30 C 6.495179 6.917387 6.853957 6.941742 6.802563 31 C 10.039974 10.321335 10.227090 10.456810 10.465236 32 H 5.615897 6.274309 6.965798 6.537994 5.694140 33 H 5.520073 6.125506 6.004352 4.883152 3.866478 34 H 1.082884 2.109482 3.402504 3.827953 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380941 4.358141 3.684003 2.728038 37 H 5.538269 6.326246 7.149087 7.560658 7.142145 38 H 7.237630 7.865396 8.396986 8.771715 8.476571 39 H 9.261922 9.714751 10.001664 10.371913 10.229803 40 H 8.306329 8.542858 8.202801 8.235109 8.266119 41 H 5.936939 6.333014 6.118718 6.072875 5.935512 42 H 4.305256 5.242187 5.253396 4.230484 2.932722 43 H 4.676236 5.872495 6.281185 5.509592 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096935 4.721637 3.025053 2.507420 1.400788 27 C 7.281522 5.973488 4.408038 3.778605 2.421870 28 C 7.448667 6.305939 5.209627 4.268497 2.793599 29 C 6.486128 5.516511 4.953221 3.763931 2.421399 30 C 5.124800 4.130416 3.771737 2.484810 1.400264 31 C 8.829765 7.726979 6.623922 5.706902 4.232016 32 H 6.321304 7.339927 9.052544 9.476332 10.909268 33 H 4.999060 6.449849 8.782958 8.594985 9.769448 34 H 2.969138 3.077016 4.280070 4.703073 6.054289 35 H 4.841395 5.243127 6.652502 6.263845 6.981050 36 H 1.085548 2.129266 4.483625 3.906539 4.937328 37 H 4.931064 3.482312 1.080016 2.211308 2.944222 38 H 6.291845 4.839869 2.725620 2.734129 2.161298 39 H 8.227165 6.869156 5.071902 4.655412 3.406644 40 H 6.949105 6.155191 5.896391 4.634514 3.406246 41 H 4.466445 3.729722 4.035388 2.673208 2.145416 42 H 2.752652 4.145293 6.481075 6.199356 7.341291 43 H 3.076891 4.101364 6.080545 6.111893 7.380171 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926646 13.249838 13.639908 12.770319 11.392986 33 H 11.046696 12.169648 12.156918 11.016219 9.767022 34 H 6.987755 8.268413 8.716404 7.998884 6.666684 35 H 8.113842 8.972486 8.842458 7.824498 6.827633 36 H 6.255965 7.319327 7.302887 6.216873 4.927153 37 H 2.915006 4.248630 5.283826 5.309252 4.310809 38 H 1.084743 2.134020 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599491 9.712786 9.737412 8.652868 7.386925 43 H 8.469127 9.681024 9.932962 9.029756 7.719451 31 32 33 34 35 31 C 0.000000 32 H 15.055165 0.000000 33 H 13.448025 4.165316 0.000000 34 H 10.114853 5.563432 6.090520 0.000000 35 H 9.972451 8.010233 6.995552 4.185516 0.000000 36 H 8.621952 6.890953 4.865850 3.979689 5.081202 37 H 6.626597 9.742626 9.760787 4.969238 7.443511 38 H 4.587935 11.772316 11.255401 6.879479 8.490132 39 H 2.672046 14.060923 13.147989 9.054585 9.897508 40 H 2.673183 13.251731 11.202814 8.614148 7.985129 41 H 4.603185 10.767600 8.885533 6.259235 6.130244 42 H 11.044853 5.193441 2.568808 4.792210 6.214300 43 H 11.292366 4.797414 3.536026 4.764027 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605440 2.255838 0.000000 39 H 8.318917 4.703382 2.462613 0.000000 40 H 6.540209 6.331036 4.957273 4.297940 0.000000 41 H 4.123391 4.781253 4.293427 4.957438 2.486198 42 H 2.492685 7.489865 8.827371 10.679831 8.921221 43 H 3.226472 6.963455 8.497862 10.548360 9.471181 41 42 43 41 H 0.000000 42 H 6.571051 0.000000 43 H 7.095841 1.782416 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): 0.3255876 0.0636695 0.0617263 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 2864.6321296053 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000039 0.000027 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1448. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2413 1999. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1448. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2418 1995. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001644 -0.000000453 -0.000000074 2 9 -0.000000734 -0.000002239 0.000000366 3 9 -0.000001879 0.000001325 -0.000000083 4 8 0.000001147 0.000000752 -0.000000192 5 1 0.000001218 0.000000882 -0.000000200 6 7 -0.000000495 0.000002480 -0.000000388 7 7 0.000000554 0.000001767 -0.000000307 8 7 -0.000000059 0.000002111 -0.000000388 9 7 0.000000155 -0.000000199 0.000000059 10 7 -0.000000278 -0.000002093 0.000000371 11 6 0.000000266 0.000001947 -0.000000241 12 6 -0.000000813 0.000002560 -0.000000361 13 6 -0.000000014 0.000002052 -0.000000317 14 6 0.000000220 0.000001104 -0.000000182 15 6 -0.000000543 0.000000309 -0.000000113 16 6 -0.000000175 -0.000000695 0.000000174 17 6 -0.000000831 -0.000001431 0.000000330 18 6 -0.000001873 -0.000001179 0.000000270 19 6 -0.000002035 -0.000000226 0.000000142 20 6 -0.000001587 0.000000365 0.000000018 21 6 -0.000000057 0.000000639 -0.000000129 22 6 0.000000572 0.000000083 -0.000000006 23 6 0.000001706 -0.000000886 0.000000097 24 6 0.000000865 -0.000000655 0.000000075 25 6 0.000000631 -0.000001007 0.000000124 26 6 0.000001362 -0.000001454 0.000000063 27 6 0.000001057 -0.000001865 0.000000212 28 6 0.000000179 -0.000001584 0.000000227 29 6 -0.000000455 -0.000001040 0.000000123 30 6 -0.000000286 -0.000000917 0.000000099 31 6 -0.000000096 -0.000001816 0.000000448 32 1 0.000000667 0.000001782 -0.000000346 33 1 -0.000001400 0.000002866 -0.000000409 34 1 0.000000520 -0.000000848 0.000000106 35 1 -0.000002353 -0.000001749 0.000000448 36 1 -0.000000622 0.000001055 -0.000000156 37 1 0.000002289 -0.000001362 0.000000100 38 1 0.000002020 -0.000001610 0.000000167 39 1 0.000001587 -0.000002131 0.000000287 40 1 -0.000001215 -0.000000941 0.000000250 41 1 -0.000000802 -0.000000464 0.000000147 42 1 -0.000000656 0.000002276 -0.000000350 43 1 0.000000601 0.000002486 -0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002866 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 0.000000161 RMS 0.000000035 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= -8.64D-12 DEPred=-1.72D-11 R= 5.04D-01 Trust test= 5.04D-01 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.22213316D-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= 2.24700278D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 -0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 -0.00000 0.00000 -0.00000 -0.00000 2.60287 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 -0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 -0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 -0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 -0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 -0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 -0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 -0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 -0.00000 0.00000 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D96 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12769 0.00000 0.00000 0.00000 0.00000 3.12769 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00336 -0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.205239D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582907 5.331196 7.264150 2 9 0 -1.125999 7.964940 3.820250 3 9 0 3.877103 9.621363 3.832053 4 8 0 3.100061 5.639929 4.899419 5 1 0 3.275065 5.388971 3.970575 6 7 0 5.296552 7.400557 0.961286 7 7 0 4.415997 5.999750 2.488745 8 7 0 4.967713 7.072052 3.097024 9 7 0 2.037256 7.549114 8.475044 10 7 0 -0.334726 9.377322 15.478904 11 6 0 4.635366 6.244805 1.209150 12 6 0 5.483613 7.895701 2.170852 13 6 0 4.926134 7.189506 4.545743 14 6 0 3.519086 6.945279 5.055737 15 6 0 2.407036 8.020744 4.910700 16 6 0 1.047497 7.532795 4.565284 17 6 0 0.103318 8.392324 4.139279 18 6 0 0.339768 9.824198 4.264419 19 6 0 1.628875 10.191348 4.201999 20 6 0 2.656136 9.361245 4.347053 21 6 0 3.043512 7.598252 6.287087 22 6 0 2.260661 6.935964 7.350813 23 6 0 0.956806 5.544703 8.846196 24 6 0 1.298783 6.773328 9.341067 25 6 0 0.947368 7.316158 10.666788 26 6 0 0.338630 6.517202 11.643166 27 6 0 0.005184 7.042987 12.881087 28 6 0 0.283807 8.385922 13.160679 29 6 0 0.896974 9.192533 12.196444 30 6 0 1.225041 8.656932 10.959980 31 6 0 -0.058821 8.935576 14.445019 32 1 0 4.306253 5.565865 0.436128 33 1 0 5.967396 8.828038 2.423260 34 1 0 0.817138 6.480085 4.671928 35 1 0 -0.478075 10.459482 4.598628 36 1 0 3.666298 8.391683 6.688360 37 1 0 0.375631 4.764107 9.314532 38 1 0 0.129838 5.471865 11.442310 39 1 0 -0.464964 6.421840 13.635076 40 1 0 1.111049 10.231539 12.420718 41 1 0 1.699998 9.271285 10.204363 42 1 0 5.297158 8.175385 4.815665 43 1 0 5.570577 6.422131 4.984039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112263 0.000000 3 F 5.953836 5.270190 0.000000 4 O 2.826486 4.942658 4.194626 0.000000 5 H 3.703292 5.101723 4.277240 0.977936 0.000000 6 N 7.602599 7.052756 3.897194 4.840793 4.145927 7 N 5.592661 6.028980 3.900124 2.769929 1.967383 8 N 5.643795 6.201099 2.868569 2.964410 2.541831 9 N 2.567461 5.643244 5.407090 4.190421 5.146710 10 N 9.355782 11.770521 12.387421 11.734197 12.703511 11 C 6.842164 6.555153 4.342318 4.042416 3.195049 12 C 6.908971 6.812656 2.884159 4.267893 3.794784 13 C 4.692571 6.144588 2.742945 2.420913 2.509736 14 C 3.351290 4.913548 2.964288 1.379840 1.912908 15 C 3.667640 3.697909 2.426223 2.479655 2.926352 16 C 3.523859 2.337929 3.592549 2.812047 3.148288 17 C 4.617847 1.340022 3.980750 4.139319 4.371335 18 C 5.543541 2.408859 3.569429 5.052777 5.326683 19 C 5.744559 3.562577 2.348675 4.833860 5.081960 20 C 5.089458 4.065924 1.350424 3.788189 4.037793 21 C 2.868373 4.858453 3.288624 2.400802 3.209481 22 C 1.744174 4.999314 4.712316 2.897176 3.853338 23 C 1.714776 5.954474 7.091468 4.492177 5.400949 24 C 2.544417 6.146457 6.716269 4.925183 5.887641 25 C 3.990229 7.182956 7.785301 6.380154 7.346529 26 C 4.704319 8.089444 9.119764 7.339839 8.292419 27 C 6.080249 9.177601 10.174714 8.674898 9.634579 28 C 6.766688 9.455601 10.072802 9.149873 10.118663 29 C 6.301425 8.704024 8.889775 8.409587 9.369489 30 C 4.984752 7.548642 7.666218 7.024842 7.983355 31 C 8.200714 10.722254 11.340055 10.581035 11.550203 32 H 7.354833 6.834998 5.306933 4.623997 3.686048 33 H 7.408499 7.280987 2.642610 4.951466 4.633574 34 H 2.936999 2.589582 4.465020 2.443226 2.779178 35 H 6.136120 2.692288 4.500850 6.010127 6.339605 36 H 3.746816 5.601275 3.116896 3.330628 4.068869 37 H 2.446052 6.533557 8.118548 5.261445 6.111878 38 H 4.425858 8.117165 9.443323 7.187482 8.107167 39 H 6.780264 9.957356 11.188822 9.467443 10.414279 40 H 7.129251 9.171146 9.043702 9.033770 9.976891 41 H 4.917608 7.102795 6.743046 6.579464 7.510879 42 H 5.280166 6.503237 2.252754 3.356008 3.545016 43 H 4.721288 6.969850 3.798686 2.592769 2.713652 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191559 6.625308 6.143148 0.000000 10 N 15.696501 14.238034 13.665324 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825893 15.431797 12 C 1.320307 2.198975 1.342515 7.193076 14.599744 13 C 3.609721 2.430432 1.454067 4.890229 12.328715 14 C 4.486780 2.878875 2.439497 3.775195 11.375813 15 C 4.932728 3.739814 3.278186 3.614377 11.002023 16 C 5.573218 4.243705 4.211432 4.033126 11.154368 17 C 6.168705 5.200757 5.147014 4.821822 11.390751 18 C 6.430742 5.864731 5.509537 5.078074 11.243634 19 C 5.634057 5.317216 4.700938 5.040544 11.475494 20 C 4.720118 4.224934 3.485164 4.550511 11.526649 21 C 5.786142 4.343539 3.762438 2.408759 9.953245 22 C 7.089325 5.400155 5.043943 1.299907 8.874803 23 C 9.189635 7.251913 7.174478 2.307117 7.768517 24 C 9.305714 7.567679 7.248335 1.377382 6.864560 25 C 10.635755 8.980239 8.574618 2.458834 5.389678 26 C 11.809483 10.034745 9.735133 3.739943 4.831830 27 C 13.046382 11.337742 10.970662 4.878391 3.509034 28 C 13.225874 11.690123 11.177762 5.072475 2.596080 29 C 12.198207 10.808182 10.191506 4.224913 3.510809 30 C 10.868743 9.434227 8.851300 2.839342 4.834513 31 C 14.589290 13.099449 12.550528 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585207 16.197253 33 H 2.150605 3.226506 2.129979 7.328420 14.507526 34 H 5.889082 4.236602 4.478618 4.134634 11.247733 35 H 7.478877 6.949299 6.586813 5.461111 10.934900 36 H 6.036509 4.890824 4.041386 2.560457 9.708416 37 H 10.047042 8.027623 8.066674 3.349925 7.732132 38 H 11.843423 9.940631 9.778008 4.093638 5.635824 39 H 13.956286 12.175493 11.873807 5.844466 3.485907 40 H 12.524037 11.290475 10.572961 4.860207 3.488904 41 H 10.093032 8.809674 8.125814 2.463770 5.654391 42 H 3.931488 3.305206 2.068721 4.940671 12.118888 43 H 4.149091 2.781717 2.084867 5.093286 12.399514 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066076 3.617351 1.516418 0.000000 15 C 4.671283 4.121617 2.677686 1.553806 0.000000 16 C 5.078913 5.054120 3.893848 2.587367 1.485177 17 C 5.808352 5.750558 4.987137 3.821165 2.457697 18 C 6.371726 5.878883 5.296744 4.361470 2.818461 19 C 5.794078 4.924892 4.472262 3.852106 2.412325 20 C 4.845202 3.857239 3.147828 2.661542 1.475362 21 C 5.491017 4.794368 2.596848 1.472674 1.574180 22 C 6.620947 6.175800 3.877814 2.617459 2.674383 23 C 8.505669 8.401154 6.079049 4.784817 4.870531 24 C 8.805691 8.377620 6.027107 4.829427 4.734176 25 C 10.207646 9.648540 7.301630 6.183460 5.979935 26 C 11.287375 10.867191 8.477653 7.327536 7.201739 27 C 12.582122 12.060242 9.680660 8.578646 8.381645 28 C 12.898042 12.167768 9.858992 8.844917 8.526641 29 C 11.974360 11.100970 8.875780 7.931918 7.532294 30 C 10.607891 9.796105 7.549428 6.561439 6.196421 31 C 14.299086 13.507594 11.220259 10.243111 9.890431 32 H 1.080202 3.134259 4.461995 4.884997 5.445663 33 H 3.149835 1.080281 2.876447 4.058193 4.417606 34 H 5.159947 5.480451 4.171696 2.768436 2.226750 35 H 7.443073 6.928838 6.316725 5.341897 3.790606 36 H 5.964052 4.894539 2.761018 2.186141 2.209845 37 H 9.275506 9.323654 7.023602 5.725047 5.841749 38 H 11.207800 10.977151 8.574228 7.378772 7.371862 39 H 13.433106 12.999472 10.595717 9.473738 9.323069 40 H 12.410243 11.385746 9.264128 8.416716 7.935211 41 H 9.934275 8.985837 6.838255 5.935296 5.485128 42 H 4.143918 2.666088 1.087416 2.175393 2.895816 43 H 3.893052 3.176948 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745519 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328674 0.000000 21 C 2.636847 3.726710 4.044286 3.615651 2.649894 22 C 3.096311 4.133892 4.643011 4.572931 3.880846 23 C 4.720905 5.567086 6.299801 6.603904 6.139707 24 C 4.842317 5.577533 5.999989 6.180763 5.786182 25 C 6.106169 6.669252 6.902881 7.108070 6.858668 26 C 7.185425 7.738202 8.085922 8.398514 8.166559 27 C 8.395172 8.845877 9.060577 9.374173 9.232097 28 C 8.671324 9.023207 9.011948 9.237245 9.179281 29 C 7.811017 8.135609 7.976622 8.089775 8.045872 30 C 6.495178 6.917386 6.853959 6.941744 6.802565 31 C 10.039965 10.321322 10.227079 10.456803 10.465234 32 H 5.615891 6.274302 6.965789 6.537983 5.694131 33 H 5.520083 6.125518 6.004365 4.883164 3.866488 34 H 1.082884 2.109482 3.402505 3.827953 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380940 4.358141 3.684003 2.728040 37 H 5.538266 6.326243 7.149087 7.560658 7.142145 38 H 7.237612 7.865370 8.396963 8.771701 8.476565 39 H 9.261905 9.714726 10.001642 10.371899 10.229797 40 H 8.306329 8.542860 8.202805 8.235114 8.266123 41 H 5.936945 6.333024 6.118730 6.072885 5.935518 42 H 4.305256 5.242188 5.253397 4.230484 2.932722 43 H 4.676236 5.872495 6.281185 5.509592 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096936 4.721638 3.025052 2.507420 1.400788 27 C 7.281523 5.973489 4.408037 3.778605 2.421870 28 C 7.448667 6.305939 5.209627 4.268497 2.793600 29 C 6.486127 5.516510 4.953222 3.763931 2.421399 30 C 5.124799 4.130415 3.771738 2.484810 1.400264 31 C 8.829765 7.726979 6.623922 5.706902 4.232017 32 H 6.321300 7.339924 9.052540 9.476327 10.909263 33 H 4.999063 6.449853 8.782961 8.594989 9.769453 34 H 2.969137 3.077013 4.280065 4.703066 6.054281 35 H 4.841395 5.243126 6.652501 6.263839 6.981041 36 H 1.085548 2.129266 4.483625 3.906540 4.937329 37 H 4.931063 3.482312 1.080016 2.211308 2.944222 38 H 6.291847 4.839871 2.725618 2.734129 2.161298 39 H 8.227167 6.869157 5.071900 4.655412 3.406644 40 H 6.949104 6.155190 5.896392 4.634514 3.406246 41 H 4.466443 3.729720 4.035389 2.673208 2.145416 42 H 2.752651 4.145292 6.481074 6.199357 7.341293 43 H 3.076891 4.101364 6.080544 6.111895 7.380175 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399742 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926641 13.249833 13.639904 12.770314 11.392981 33 H 11.046703 12.169656 12.156924 11.016223 9.767026 34 H 6.987739 8.268399 8.716395 7.998880 6.666681 35 H 8.113821 8.972464 8.842444 7.824495 6.827634 36 H 6.255970 7.319331 7.302889 6.216873 4.927152 37 H 2.915004 4.248628 5.283827 5.309254 4.310811 38 H 1.084743 2.134020 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599497 9.712793 9.737416 8.652867 7.386923 43 H 8.469137 9.681034 9.932968 9.029755 7.719449 31 32 33 34 35 31 C 0.000000 32 H 15.055160 0.000000 33 H 13.448032 4.165316 0.000000 34 H 10.114843 5.563427 6.090529 0.000000 35 H 9.972436 8.010223 6.995565 4.185516 0.000000 36 H 8.621954 6.890950 4.865854 3.979688 5.081201 37 H 6.626598 9.742620 9.760789 4.969233 7.443511 38 H 4.587935 11.772312 11.255410 6.879459 8.490104 39 H 2.672046 14.060918 13.147998 9.054567 9.897480 40 H 2.673184 13.251726 11.202817 8.614148 7.985134 41 H 4.603185 10.767595 8.885534 6.259239 6.130259 42 H 11.044857 5.193441 2.568808 4.792211 6.214300 43 H 11.292373 4.797416 3.536021 4.764027 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605447 2.255832 0.000000 39 H 8.318922 4.703380 2.462613 0.000000 40 H 6.540207 6.331039 4.957273 4.297940 0.000000 41 H 4.123386 4.781256 4.293427 4.957438 2.486198 42 H 2.492684 7.489863 8.827381 10.679840 8.921217 43 H 3.226472 6.963453 8.497877 10.548374 9.471177 41 42 43 41 H 0.000000 42 H 6.571044 0.000000 43 H 7.095833 1.782416 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): 0.3255880 0.0636695 0.0617263 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 2864.6325126925 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000023 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2281. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 2108 1827. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2281. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2541 896. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001628 -0.000000347 0.000000064 2 9 -0.000000541 -0.000002192 0.000000420 3 9 -0.000001713 0.000001347 -0.000000134 4 8 0.000001094 0.000000774 -0.000000090 5 1 0.000001252 0.000000918 -0.000000304 6 7 -0.000000635 0.000002441 -0.000000342 7 7 0.000000647 0.000001728 -0.000000407 8 7 -0.000000045 0.000002219 -0.000000278 9 7 0.000000298 -0.000000164 -0.000000134 10 7 -0.000000213 -0.000002137 0.000000300 11 6 0.000000286 0.000001913 -0.000000383 12 6 -0.000000765 0.000002539 -0.000000388 13 6 -0.000000023 0.000002027 -0.000000399 14 6 0.000000315 0.000001066 -0.000000224 15 6 -0.000000555 0.000000090 -0.000000026 16 6 -0.000000340 -0.000000671 0.000000083 17 6 -0.000000920 -0.000001232 0.000000244 18 6 -0.000001904 -0.000001399 0.000000362 19 6 -0.000002331 -0.000000073 0.000000112 20 6 -0.000001501 0.000000404 0.000000071 21 6 -0.000000122 0.000000591 0.000000039 22 6 0.000000490 0.000000086 -0.000000069 23 6 0.000001635 -0.000000995 -0.000000017 24 6 0.000000854 -0.000000768 0.000000092 25 6 0.000000630 -0.000001013 0.000000163 26 6 0.000001251 -0.000001480 0.000000319 27 6 0.000001159 -0.000001548 0.000000278 28 6 0.000000184 -0.000001613 0.000000210 29 6 -0.000000631 -0.000001215 0.000000360 30 6 -0.000000293 -0.000000704 0.000000236 31 6 -0.000000081 -0.000001911 0.000000202 32 1 0.000000701 0.000001770 -0.000000338 33 1 -0.000001412 0.000002891 -0.000000397 34 1 0.000000530 -0.000000882 0.000000117 35 1 -0.000002263 -0.000001794 0.000000394 36 1 -0.000000560 0.000001126 -0.000000148 37 1 0.000002265 -0.000001382 0.000000134 38 1 0.000002051 -0.000001661 0.000000148 39 1 0.000001656 -0.000002126 0.000000229 40 1 -0.000001234 -0.000000984 0.000000196 41 1 -0.000000804 -0.000000433 0.000000069 42 1 -0.000000647 0.000002324 -0.000000337 43 1 0.000000606 0.000002467 -0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002891 RMS 0.000001103 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 0.000000053 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= -1.91D-11 DEPred=-3.21D-12 R= 5.96D+00 Trust test= 5.96D+00 RLast= 4.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-3.45939757D-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= 2.24700279D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60287 0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 -0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 -0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 -0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 -0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 -0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55227 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 -0.00000 -0.00000 2.09573 A7 2.27677 0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90258 -0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 -0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10532 -0.00000 0.00000 0.00000 0.00000 2.10532 A26 2.03695 0.00000 0.00000 -0.00000 -0.00000 2.03695 A27 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A28 1.94359 -0.00000 0.00000 0.00000 0.00000 1.94359 A29 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A30 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A31 2.10126 -0.00000 0.00000 -0.00000 -0.00000 2.10126 A32 2.08428 0.00000 0.00000 0.00000 0.00000 2.08428 A33 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A34 2.11204 -0.00000 0.00000 -0.00000 -0.00000 2.11204 A35 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A36 2.07906 0.00000 0.00000 0.00000 0.00000 2.07906 A37 2.00525 0.00000 0.00000 0.00000 0.00000 2.00525 A38 2.06947 -0.00000 0.00000 -0.00000 -0.00000 2.06947 A39 2.18534 -0.00000 0.00000 -0.00000 -0.00000 2.18534 A40 2.17335 -0.00000 0.00000 -0.00000 -0.00000 2.17335 A41 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 A42 2.13774 0.00000 0.00000 -0.00000 -0.00000 2.13774 A43 2.07011 -0.00000 0.00000 0.00000 0.00000 2.07011 A44 2.18258 0.00000 0.00000 0.00000 0.00000 2.18258 A45 2.03519 -0.00000 0.00000 -0.00000 -0.00000 2.03519 A46 2.13598 0.00000 0.00000 0.00000 0.00000 2.13598 A47 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A48 1.94494 -0.00000 0.00000 -0.00000 -0.00000 1.94494 A49 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A50 2.19265 0.00000 0.00000 0.00000 0.00000 2.19265 A51 2.09703 -0.00000 0.00000 -0.00000 -0.00000 2.09703 A52 1.93297 -0.00000 0.00000 -0.00000 -0.00000 1.93297 A53 2.10199 0.00000 0.00000 0.00000 0.00000 2.10199 A54 2.24822 0.00000 0.00000 -0.00000 -0.00000 2.24822 A55 1.99592 -0.00000 0.00000 0.00000 0.00000 1.99592 A56 2.07780 -0.00000 0.00000 0.00000 0.00000 2.07780 A57 2.20944 0.00000 0.00000 -0.00000 -0.00000 2.20944 A58 2.11776 0.00000 0.00000 -0.00000 -0.00000 2.11776 A59 2.08670 -0.00000 0.00000 -0.00000 -0.00000 2.08670 A60 2.07872 -0.00000 0.00000 0.00000 0.00000 2.07872 A61 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A62 2.09928 0.00000 0.00000 -0.00000 -0.00000 2.09928 A63 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 A64 2.08816 0.00000 0.00000 0.00000 0.00000 2.08816 A65 2.10397 -0.00000 0.00000 -0.00000 -0.00000 2.10397 A66 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A67 2.09768 0.00000 0.00000 0.00000 0.00000 2.09769 A68 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A69 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A70 2.08934 0.00000 0.00000 -0.00000 -0.00000 2.08934 A71 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A72 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A73 2.10547 -0.00000 0.00000 -0.00000 -0.00000 2.10547 A74 2.07582 0.00000 0.00000 0.00000 0.00000 2.07582 A75 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A76 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A77 3.14171 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D2 3.14041 -0.00000 0.00000 -0.00000 -0.00000 3.14040 D3 -0.01220 0.00000 0.00000 -0.00000 -0.00000 -0.01220 D4 3.12469 0.00000 0.00000 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1.19652 D23 2.27399 -0.00000 0.00000 -0.00002 -0.00002 2.27397 D24 0.12419 -0.00000 0.00000 -0.00002 -0.00002 0.12417 D25 -1.95421 -0.00000 0.00000 -0.00002 -0.00002 -1.95423 D26 -0.00626 0.00000 0.00000 0.00000 0.00000 -0.00626 D27 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D28 -0.00356 -0.00000 0.00000 -0.00000 -0.00000 -0.00356 D29 -3.13754 -0.00000 0.00000 -0.00000 -0.00000 -3.13754 D30 1.19151 -0.00000 0.00000 -0.00000 -0.00000 1.19150 D31 -1.32025 -0.00000 0.00000 -0.00000 -0.00000 -1.32025 D32 -2.62308 -0.00000 0.00000 -0.00000 -0.00000 -2.62308 D33 -2.98486 -0.00000 0.00000 -0.00000 -0.00000 -2.98486 D34 0.78657 -0.00000 0.00000 -0.00000 -0.00000 0.78657 D35 -0.51626 0.00000 0.00000 -0.00000 -0.00000 -0.51626 D36 -0.88075 -0.00000 0.00000 -0.00000 -0.00000 -0.88075 D37 2.89068 -0.00000 0.00000 -0.00000 -0.00000 2.89068 D38 1.58785 -0.00000 0.00000 -0.00000 -0.00000 1.58785 D39 -0.04509 -0.00000 0.00000 -0.00000 -0.00000 -0.04510 D40 -2.56302 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00001 -0.00001 1.17346 D78 -1.98083 -0.00000 0.00000 -0.00001 -0.00001 -1.98084 D79 -2.75550 0.00000 0.00000 -0.00001 -0.00001 -2.75551 D80 0.37339 -0.00000 0.00000 -0.00001 -0.00001 0.37338 D81 0.01167 0.00000 0.00000 0.00000 0.00000 0.01167 D82 -3.13821 0.00000 0.00000 0.00000 0.00000 -3.13821 D83 -3.12472 -0.00000 0.00000 0.00000 0.00000 -3.12471 D84 0.00859 0.00000 0.00000 0.00000 0.00000 0.00859 D85 -3.00736 0.00000 0.00000 0.00004 0.00004 -3.00733 D86 0.13493 0.00000 0.00000 0.00004 0.00004 0.13497 D87 0.14286 0.00000 0.00000 0.00004 0.00004 0.14290 D88 -2.99803 0.00000 0.00000 0.00004 0.00004 -2.99799 D89 -3.13341 -0.00000 0.00000 0.00000 0.00000 -3.13341 D90 0.01837 -0.00000 0.00000 0.00000 0.00000 0.01837 D91 0.00748 -0.00000 0.00000 0.00000 0.00000 0.00748 D92 -3.12393 0.00000 0.00000 0.00000 0.00000 -3.12392 D93 3.13491 0.00000 0.00000 -0.00000 -0.00000 3.13491 D94 -0.00544 0.00000 0.00000 -0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 0.00000 -0.00000 -0.00000 -0.00599 D96 3.13684 0.00000 0.00000 -0.00000 -0.00000 3.13684 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12769 -0.00000 0.00000 -0.00000 -0.00000 3.12769 D100 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14006 D103 3.13534 -0.00000 0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 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 0.000025 0.000004 NO Predicted change in Energy=-1.293350D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582872 5.331208 7.264140 2 9 0 -1.125994 7.964957 3.820215 3 9 0 3.877114 9.621366 3.832066 4 8 0 3.100048 5.639932 4.899417 5 1 0 3.275064 5.388971 3.970575 6 7 0 5.296558 7.400549 0.961295 7 7 0 4.416019 5.999733 2.488755 8 7 0 4.967717 7.072044 3.097033 9 7 0 2.037245 7.549115 8.475043 10 7 0 -0.334692 9.377308 15.478922 11 6 0 4.635388 6.244788 1.209159 12 6 0 5.483609 7.895699 2.170860 13 6 0 4.926130 7.189502 4.545751 14 6 0 3.519078 6.945280 5.055737 15 6 0 2.407032 8.020748 4.910694 16 6 0 1.047495 7.532805 4.565268 17 6 0 0.103322 8.392337 4.139256 18 6 0 0.339775 9.824209 4.264399 19 6 0 1.628883 10.191357 4.201990 20 6 0 2.656140 9.361251 4.347052 21 6 0 3.043499 7.598254 6.287086 22 6 0 2.260642 6.935969 7.350808 23 6 0 0.956777 5.544713 8.846188 24 6 0 1.298768 6.773332 9.341065 25 6 0 0.947363 7.316158 10.666790 26 6 0 0.338663 6.517190 11.643182 27 6 0 0.005227 7.042972 12.881107 28 6 0 0.283821 8.385914 13.160688 29 6 0 0.896951 9.192537 12.196440 30 6 0 1.225009 8.656940 10.959972 31 6 0 -0.058797 8.935564 14.445033 32 1 0 4.306288 5.565842 0.436138 33 1 0 5.967378 8.828043 2.423267 34 1 0 0.817131 6.480095 4.671909 35 1 0 -0.478070 10.459495 4.598600 36 1 0 3.666286 8.391683 6.688361 37 1 0 0.375592 4.764122 9.314521 38 1 0 0.129897 5.471846 11.442335 39 1 0 -0.464891 6.421815 13.635107 40 1 0 1.111003 10.231550 12.420707 41 1 0 1.699937 9.271302 10.204344 42 1 0 5.297156 8.175379 4.815674 43 1 0 5.570568 6.422124 4.984052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112260 0.000000 3 F 5.953833 5.270192 0.000000 4 O 2.826491 4.942656 4.194626 0.000000 5 H 3.703298 5.101727 4.277245 0.977936 0.000000 6 N 7.602598 7.052742 3.897202 4.840789 4.145921 7 N 5.592669 6.028996 3.900145 2.769933 1.967385 8 N 5.643799 6.201097 2.868577 2.964409 2.541828 9 N 2.567461 5.643264 5.407085 4.190421 5.146712 10 N 9.355780 11.770571 12.387418 11.734196 12.703512 11 C 6.842169 6.555159 4.342338 4.042415 3.195047 12 C 6.908970 6.812637 2.884157 4.267888 3.794778 13 C 4.692576 6.144586 2.742945 2.420913 2.509733 14 C 3.351293 4.913547 2.964287 1.379839 1.912909 15 C 3.667639 3.697909 2.426223 2.479655 2.926356 16 C 3.523857 2.337929 3.592550 2.812046 3.148293 17 C 4.617844 1.340022 3.980751 4.139317 4.371339 18 C 5.543537 2.408858 3.569429 5.052775 5.326687 19 C 5.744556 3.562578 2.348675 4.833860 5.081966 20 C 5.089455 4.065923 1.350425 3.788189 4.037798 21 C 2.868373 4.858456 3.288619 2.400802 3.209482 22 C 1.744174 4.999321 4.712312 2.897177 3.853340 23 C 1.714776 5.954487 7.091465 4.492180 5.400954 24 C 2.544417 6.146480 6.716266 4.925185 5.887645 25 C 3.990229 7.182989 7.785298 6.380155 7.346532 26 C 4.704319 8.089503 9.119762 7.339836 8.292420 27 C 6.080248 9.177662 10.174712 8.674896 9.634580 28 C 6.766687 9.455645 10.072799 9.149872 10.118665 29 C 6.301424 8.704046 8.889770 8.409589 9.369493 30 C 4.984751 7.548655 7.666212 7.024845 7.983359 31 C 8.200713 10.722301 11.340052 10.581034 11.550204 32 H 7.354839 6.835014 5.306957 4.623998 3.686049 33 H 7.408495 7.280955 2.642590 4.951459 4.633566 34 H 2.936998 2.589582 4.465021 2.443224 2.779182 35 H 6.136116 2.692287 4.500850 6.010126 6.339609 36 H 3.746818 5.601277 3.116888 3.330628 4.068869 37 H 2.446053 6.533568 8.118546 5.261449 6.111884 38 H 4.425859 8.117239 9.443322 7.187477 8.107165 39 H 6.780264 9.957432 11.188822 9.467440 10.414279 40 H 7.129249 9.171154 9.043696 9.033773 9.976896 41 H 4.917606 7.102783 6.743038 6.579469 7.510885 42 H 5.280170 6.503236 2.252751 3.356008 3.545014 43 H 4.721294 6.969848 3.798685 2.592769 2.713647 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191557 6.625314 6.143147 0.000000 10 N 15.696498 14.238037 13.665320 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825898 15.431802 12 C 1.320307 2.198975 1.342515 7.193070 14.599736 13 C 3.609721 2.430432 1.454067 4.890225 12.328705 14 C 4.486777 2.878882 2.439498 3.775194 11.375811 15 C 4.932724 3.739829 3.278188 3.614382 11.002034 16 C 5.573209 4.243721 4.211432 4.033139 11.154393 17 C 6.168694 5.200775 5.147013 4.821839 11.390788 18 C 6.430733 5.864750 5.509538 5.078088 11.243672 19 C 5.634054 5.317237 4.700942 5.040554 11.475517 20 C 4.720118 4.224954 3.485169 4.550514 11.526659 21 C 5.786140 4.343547 3.762439 2.408758 9.953244 22 C 7.089323 5.400162 5.043944 1.299907 8.874803 23 C 9.189634 7.251921 7.174480 2.307117 7.768516 24 C 9.305712 7.567685 7.248334 1.377382 6.864559 25 C 10.635753 8.980245 8.574617 2.458834 5.389677 26 C 11.809478 10.034746 9.735126 3.739941 4.831830 27 C 13.046378 11.337743 10.970655 4.878389 3.509033 28 C 13.225872 11.690128 11.177759 5.072475 2.596079 29 C 12.198207 10.808191 10.191508 4.224915 3.510808 30 C 10.868743 9.434236 8.851303 2.839345 4.834512 31 C 14.589287 13.099453 12.550524 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585215 16.197263 33 H 2.150605 3.226506 2.129980 7.328409 14.507512 34 H 5.889072 4.236615 4.478616 4.134647 11.247758 35 H 7.478868 6.949318 6.586814 5.461129 10.934949 36 H 6.036508 4.890830 4.041387 2.560454 9.708411 37 H 10.047042 8.027632 8.066677 3.349926 7.732129 38 H 11.843415 9.940628 9.777995 4.093634 5.635824 39 H 13.956279 12.175492 11.873796 5.844464 3.485906 40 H 12.524039 11.290486 10.572966 4.860211 3.488903 41 H 10.093035 8.809687 8.125823 2.463775 5.654390 42 H 3.931489 3.305207 2.068721 4.940668 12.118878 43 H 4.149093 2.781709 2.084866 5.093279 12.399496 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066079 3.617346 1.516419 0.000000 15 C 4.671292 4.121609 2.677687 1.553807 0.000000 16 C 5.078920 5.054107 3.893848 2.587367 1.485177 17 C 5.808361 5.750541 4.987136 3.821165 2.457697 18 C 6.371737 5.878868 5.296744 4.361470 2.818461 19 C 5.794093 4.924881 4.472264 3.852108 2.412326 20 C 4.845217 3.857231 3.147829 2.661543 1.475362 21 C 5.491021 4.794364 2.596849 1.472674 1.574181 22 C 6.620951 6.175796 3.877815 2.617460 2.674384 23 C 8.505674 8.401151 6.079050 4.784819 4.870534 24 C 8.805696 8.377615 6.027104 4.829428 4.734182 25 C 10.207650 9.648534 7.301625 6.183460 5.979942 26 C 11.287377 10.867182 8.477640 7.327532 7.201752 27 C 12.582124 12.060232 9.680646 8.578642 8.381658 28 C 12.898046 12.167762 9.858984 8.844916 8.526650 29 C 11.974367 11.100967 8.875780 7.931920 7.532299 30 C 10.607898 9.796104 7.549430 6.561442 6.196425 31 C 14.299091 13.507587 11.220250 10.243110 9.890441 32 H 1.080202 3.134259 4.461995 4.885002 5.445676 33 H 3.149835 1.080281 2.876448 4.058185 4.417588 34 H 5.159951 5.480438 4.171696 2.768436 2.226750 35 H 7.443085 6.928823 6.316726 5.341897 3.790607 36 H 5.964056 4.894535 2.761019 2.186141 2.209845 37 H 9.275512 9.323653 7.023605 5.725050 5.841751 38 H 11.207799 10.977137 8.574208 7.378765 7.371877 39 H 13.433107 12.999459 10.595699 9.473732 9.323084 40 H 12.410252 11.385747 9.264134 8.416719 7.935214 41 H 9.934284 8.985840 6.838266 5.935301 5.485125 42 H 4.143919 2.666088 1.087416 2.175393 2.895817 43 H 3.893048 3.176953 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745521 2.359607 1.341824 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636849 3.726712 4.044288 3.615653 2.649893 22 C 3.096316 4.133898 4.643015 4.572934 3.880845 23 C 4.720912 5.567096 6.299807 6.603908 6.139708 24 C 4.842331 5.577552 6.000004 6.180773 5.786186 25 C 6.106188 6.669278 6.902904 7.108085 6.858674 26 C 7.185456 7.738247 8.085964 8.398542 8.166572 27 C 8.395203 8.845924 9.060622 9.374202 9.232110 28 C 8.671346 9.023240 9.011980 9.237266 9.179290 29 C 7.811029 8.135625 7.976637 8.089783 8.045875 30 C 6.495185 6.917396 6.853966 6.941748 6.802566 31 C 10.039989 10.321358 10.227114 10.456826 10.465243 32 H 5.615905 6.274319 6.965809 6.538006 5.694151 33 H 5.520060 6.125488 6.004334 4.883136 3.866465 34 H 1.082884 2.109482 3.402504 3.827954 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478975 4.380942 4.358142 3.684003 2.728037 37 H 5.538273 6.326251 7.149091 7.560661 7.142146 38 H 7.237650 7.865427 8.397016 8.771735 8.476580 39 H 9.261943 9.714783 10.001697 10.371935 10.229813 40 H 8.306334 8.542866 8.202809 8.235115 8.266122 41 H 5.936938 6.333013 6.118717 6.072874 5.935511 42 H 4.305256 5.242187 5.253397 4.230485 2.932723 43 H 4.676236 5.872495 6.281185 5.509593 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096934 4.721637 3.025054 2.507420 1.400788 27 C 7.281521 5.973488 4.408038 3.778605 2.421870 28 C 7.448667 6.305939 5.209626 4.268497 2.793599 29 C 6.486129 5.516512 4.953220 3.763931 2.421398 30 C 5.124801 4.130417 3.771736 2.484810 1.400264 31 C 8.829765 7.726979 6.623921 5.706901 4.232016 32 H 6.321307 7.339930 9.052547 9.476335 10.909272 33 H 4.999054 6.449844 8.782954 8.594980 9.769442 34 H 2.969139 3.077019 4.280075 4.703081 6.054300 35 H 4.841397 5.243132 6.652508 6.263858 6.981071 36 H 1.085548 2.129266 4.483625 3.906537 4.937326 37 H 4.931064 3.482313 1.080016 2.211308 2.944222 38 H 6.291842 4.839867 2.725622 2.734129 2.161298 39 H 8.227164 6.869155 5.071902 4.655412 3.406643 40 H 6.949107 6.155192 5.896390 4.634514 3.406246 41 H 4.466448 3.729724 4.035386 2.673208 2.145417 42 H 2.752653 4.145293 6.481075 6.199355 7.341288 43 H 3.076891 4.101363 6.080544 6.111888 7.380164 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926648 13.249841 13.639913 12.770325 11.392991 33 H 11.046687 12.169640 12.156912 11.016215 9.767019 34 H 6.987771 8.268431 8.716417 7.998892 6.666690 35 H 8.113874 8.972521 8.842487 7.824515 6.827645 36 H 6.255961 7.319322 7.302884 6.216874 4.927155 37 H 2.915008 4.248630 5.283825 5.309250 4.310806 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083499 42 H 8.599483 9.712778 9.737408 8.652868 7.386926 43 H 8.469113 9.681010 9.932952 9.029752 7.719450 31 32 33 34 35 31 C 0.000000 32 H 15.055170 0.000000 33 H 13.448018 4.165316 0.000000 34 H 10.114867 5.563437 6.090509 0.000000 35 H 9.972482 8.010244 6.995535 4.185516 0.000000 36 H 8.621949 6.890956 4.865846 3.979690 5.081204 37 H 6.626596 9.742629 9.760784 4.969242 7.443516 38 H 4.587935 11.772316 11.255390 6.879500 8.490169 39 H 2.672045 14.060925 13.147979 9.054606 9.897550 40 H 2.673183 13.251738 11.202812 8.614153 7.985141 41 H 4.603185 10.767606 8.885532 6.259235 6.130244 42 H 11.044848 5.193442 2.568809 4.792210 6.214301 43 H 11.292356 4.797410 3.536032 4.764027 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605434 2.255843 0.000000 39 H 8.318911 4.703384 2.462613 0.000000 40 H 6.540211 6.331033 4.957273 4.297940 0.000000 41 H 4.123396 4.781250 4.293427 4.957438 2.486198 42 H 2.492685 7.489866 8.827359 10.679820 8.921224 43 H 3.226472 6.963455 8.497843 10.548342 9.471181 41 42 43 41 H 0.000000 42 H 6.571057 0.000000 43 H 7.095847 1.782416 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): 0.3255870 0.0636694 0.0617262 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 2864.6316619255 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000050 0.000034 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3426 340. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2734 1272. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001600 -0.000000603 -0.000000150 2 9 -0.000000714 -0.000002240 0.000000385 3 9 -0.000001919 0.000001310 -0.000000103 4 8 0.000001204 0.000000680 -0.000000353 5 1 0.000001167 0.000000885 -0.000000063 6 7 -0.000000384 0.000002503 -0.000000487 7 7 0.000000557 0.000001840 -0.000000200 8 7 -0.000000145 0.000001976 -0.000000497 9 7 0.000000065 -0.000000169 0.000000228 10 7 -0.000000338 -0.000002051 0.000000476 11 6 0.000000215 0.000002008 -0.000000177 12 6 -0.000000825 0.000002558 -0.000000291 13 6 0.000000067 0.000002067 -0.000000296 14 6 0.000000165 0.000001029 -0.000000147 15 6 -0.000000450 0.000000422 -0.000000035 16 6 -0.000000089 -0.000000768 0.000000207 17 6 -0.000001005 -0.000001450 0.000000276 18 6 -0.000001828 -0.000000960 0.000000225 19 6 -0.000001916 -0.000000501 0.000000205 20 6 -0.000001680 0.000000545 -0.000000054 21 6 -0.000000034 0.000000716 -0.000000241 22 6 0.000000595 0.000000081 0.000000083 23 6 0.000001762 -0.000000830 0.000000185 24 6 0.000000902 -0.000000605 -0.000000029 25 6 0.000000629 -0.000000991 0.000000130 26 6 0.000001408 -0.000001466 -0.000000035 27 6 0.000001019 -0.000001878 0.000000211 28 6 0.000000109 -0.000001479 0.000000431 29 6 -0.000000432 -0.000001036 0.000000144 30 6 -0.000000266 -0.000000992 0.000000043 31 6 0.000000028 -0.000001926 0.000000172 32 1 0.000000644 0.000001770 -0.000000351 33 1 -0.000001397 0.000002865 -0.000000412 34 1 0.000000513 -0.000000898 0.000000118 35 1 -0.000002367 -0.000001764 0.000000464 36 1 -0.000000649 0.000001020 -0.000000154 37 1 0.000002319 -0.000001327 0.000000045 38 1 0.000002000 -0.000001555 0.000000165 39 1 0.000001571 -0.000002126 0.000000275 40 1 -0.000001213 -0.000000959 0.000000240 41 1 -0.000000811 -0.000000496 0.000000186 42 1 -0.000000664 0.000002279 -0.000000350 43 1 0.000000587 0.000002512 -0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002865 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 0.000000289 RMS 0.000000073 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= 7.73D-12 DEPred=-1.29D-11 R=-5.98D-01 Trust test=-5.98D-01 RLast= 9.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-7.44606751D-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= 2.24700273D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 -0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 -0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 -0.00000 0.00000 -0.00000 -0.00000 2.60287 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 -0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 -0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 -0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 -0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 -0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 -0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 -0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 -0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55227 A2 1.87132 0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 -0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 -0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27676 A8 1.95007 -0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 -0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90259 A18 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 -0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10532 0.00000 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2.18258 -0.00000 0.00000 -0.00000 -0.00000 2.18258 A45 2.03519 0.00000 0.00000 0.00000 0.00000 2.03519 A46 2.13598 -0.00000 0.00000 -0.00000 -0.00000 2.13597 A47 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A48 1.94494 0.00000 0.00000 0.00000 0.00000 1.94494 A49 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A50 2.19265 -0.00000 0.00000 -0.00000 -0.00000 2.19265 A51 2.09703 0.00000 0.00000 0.00000 0.00000 2.09703 A52 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A53 2.10199 -0.00000 0.00000 -0.00000 -0.00000 2.10199 A54 2.24822 -0.00000 0.00000 0.00000 0.00000 2.24822 A55 1.99592 0.00000 0.00000 -0.00000 -0.00000 1.99592 A56 2.07780 0.00000 0.00000 -0.00000 -0.00000 2.07780 A57 2.20944 -0.00000 0.00000 0.00000 0.00000 2.20944 A58 2.11776 -0.00000 0.00000 0.00000 0.00000 2.11776 A59 2.08670 0.00000 0.00000 0.00000 0.00000 2.08670 A60 2.07872 0.00000 0.00000 -0.00000 -0.00000 2.07872 A61 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A62 2.09928 -0.00000 0.00000 0.00000 0.00000 2.09928 A63 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A64 2.08816 -0.00000 0.00000 0.00000 0.00000 2.08816 A65 2.10397 0.00000 0.00000 0.00000 0.00000 2.10397 A66 2.09104 0.00000 0.00000 -0.00000 -0.00000 2.09104 A67 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A68 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A69 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A70 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A71 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A72 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A73 2.10547 0.00000 0.00000 0.00000 0.00000 2.10547 A74 2.07582 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A75 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A76 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 A77 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14170 D1 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D2 3.14040 0.00000 0.00000 0.00000 0.00000 3.14041 D3 -0.01220 -0.00000 0.00000 0.00000 0.00000 -0.01220 D4 3.12468 -0.00000 0.00000 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0.00000 0.00000 2.45540 D42 -0.06254 0.00000 0.00000 0.00000 0.00000 -0.06253 D43 0.07343 -0.00000 0.00000 -0.00000 -0.00000 0.07342 D44 2.66170 -0.00000 0.00000 -0.00000 -0.00000 2.66169 D45 -2.38733 -0.00000 0.00000 -0.00000 -0.00000 -2.38733 D46 0.20094 0.00000 0.00000 -0.00000 -0.00000 0.20094 D47 -2.88943 -0.00000 0.00000 -0.00000 -0.00000 -2.88943 D48 0.26671 -0.00000 0.00000 -0.00000 -0.00000 0.26670 D49 -0.30208 -0.00000 0.00000 -0.00000 -0.00000 -0.30208 D50 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85406 D51 2.27139 0.00000 0.00000 -0.00000 -0.00000 2.27139 D52 -0.85566 0.00000 0.00000 -0.00000 -0.00000 -0.85566 D53 0.10088 -0.00000 0.00000 0.00001 0.00001 0.10088 D54 3.08463 -0.00000 0.00000 0.00000 0.00000 3.08463 D55 -2.44612 0.00000 0.00000 0.00001 0.00001 -2.44611 D56 0.53763 0.00000 0.00000 0.00000 0.00000 0.53763 D57 1.27399 0.00000 0.00000 0.00001 0.00001 1.27399 D58 -2.02545 0.00000 0.00000 0.00001 0.00001 -2.02545 D59 -0.19238 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00002 0.00002 -1.98082 D79 -2.75551 -0.00000 0.00000 0.00001 0.00001 -2.75550 D80 0.37338 0.00000 0.00000 0.00002 0.00002 0.37340 D81 0.01167 -0.00000 0.00000 -0.00000 -0.00000 0.01167 D82 -3.13821 -0.00000 0.00000 -0.00000 -0.00000 -3.13821 D83 -3.12471 0.00000 0.00000 -0.00001 -0.00001 -3.12472 D84 0.00859 -0.00000 0.00000 -0.00000 -0.00000 0.00859 D85 -3.00733 -0.00000 0.00000 -0.00006 -0.00006 -3.00738 D86 0.13497 -0.00000 0.00000 -0.00006 -0.00006 0.13491 D87 0.14290 -0.00000 0.00000 -0.00006 -0.00006 0.14284 D88 -2.99799 -0.00000 0.00000 -0.00006 -0.00006 -2.99805 D89 -3.13341 0.00000 0.00000 -0.00000 -0.00000 -3.13341 D90 0.01837 -0.00000 0.00000 -0.00001 -0.00001 0.01836 D91 0.00748 0.00000 0.00000 -0.00000 -0.00000 0.00748 D92 -3.12392 -0.00000 0.00000 -0.00001 -0.00001 -3.12393 D93 3.13491 -0.00000 0.00000 0.00000 0.00000 3.13491 D94 -0.00544 -0.00000 0.00000 0.00000 0.00000 -0.00544 D95 -0.00599 0.00000 0.00000 0.00000 0.00000 -0.00599 D96 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12769 0.00000 0.00000 0.00001 0.00001 3.12770 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.830359D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582923 5.331191 7.264154 2 9 0 -1.126002 7.964932 3.820267 3 9 0 3.877097 9.621362 3.832046 4 8 0 3.100068 5.639928 4.899421 5 1 0 3.275067 5.388971 3.970575 6 7 0 5.296549 7.400560 0.961281 7 7 0 4.415989 5.999756 2.488742 8 7 0 4.967711 7.072055 3.097020 9 7 0 2.037261 7.549113 8.475044 10 7 0 -0.334741 9.377328 15.478896 11 6 0 4.635357 6.244811 1.209146 12 6 0 5.483614 7.895703 2.170848 13 6 0 4.926136 7.189509 4.545739 14 6 0 3.519090 6.945279 5.055736 15 6 0 2.407038 8.020741 4.910702 16 6 0 1.047498 7.532790 4.565292 17 6 0 0.103316 8.392318 4.139291 18 6 0 0.339764 9.824192 4.264429 19 6 0 1.628870 10.191343 4.202003 20 6 0 2.656134 9.361243 4.347052 21 6 0 3.043518 7.598252 6.287088 22 6 0 2.260671 6.935963 7.350815 23 6 0 0.956820 5.544699 8.846199 24 6 0 1.298790 6.773327 9.341068 25 6 0 0.947370 7.316158 10.666787 26 6 0 0.338612 6.517208 11.643158 27 6 0 0.005163 7.042994 12.881077 28 6 0 0.283801 8.385925 13.160674 29 6 0 0.896987 9.192530 12.196447 30 6 0 1.225058 8.656928 10.959984 31 6 0 -0.058832 8.935581 14.445013 32 1 0 4.306239 5.565874 0.436125 33 1 0 5.967401 8.828037 2.423256 34 1 0 0.817141 6.480080 4.671937 35 1 0 -0.478078 10.459475 4.598642 36 1 0 3.666304 8.391684 6.688359 37 1 0 0.375649 4.764100 9.314536 38 1 0 0.129806 5.471875 11.442297 39 1 0 -0.465001 6.421852 13.635060 40 1 0 1.111073 10.231533 12.420725 41 1 0 1.700029 9.271277 10.204373 42 1 0 5.297159 8.175389 4.815660 43 1 0 5.570582 6.422135 4.984034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112262 0.000000 3 F 5.953836 5.270190 0.000000 4 O 2.826484 4.942660 4.194625 0.000000 5 H 3.703289 5.101723 4.277238 0.977936 0.000000 6 N 7.602599 7.052764 3.897190 4.840795 4.145929 7 N 5.592657 6.028975 3.900115 2.769928 1.967382 8 N 5.643794 6.201101 2.868565 2.964410 2.541833 9 N 2.567461 5.643234 5.407092 4.190421 5.146710 10 N 9.355782 11.770497 12.387423 11.734197 12.703510 11 C 6.842162 6.555153 4.342310 4.042416 3.195050 12 C 6.908971 6.812665 2.884159 4.267895 3.794787 13 C 4.692569 6.144589 2.742945 2.420913 2.509737 14 C 3.351288 4.913548 2.964288 1.379840 1.912908 15 C 3.667640 3.697910 2.426223 2.479656 2.926350 16 C 3.523859 2.337929 3.592549 2.812048 3.148287 17 C 4.617846 1.340022 3.980750 4.139320 4.371334 18 C 5.543542 2.408859 3.569429 5.052778 5.326682 19 C 5.744559 3.562577 2.348674 4.833859 5.081958 20 C 5.089458 4.065924 1.350424 3.788189 4.037791 21 C 2.868372 4.858452 3.288626 2.400803 3.209481 22 C 1.744174 4.999310 4.712318 2.897176 3.853337 23 C 1.714776 5.954466 7.091469 4.492175 5.400947 24 C 2.544417 6.146445 6.716271 4.925183 5.887640 25 C 3.990229 7.182939 7.785303 6.380154 7.346528 26 C 4.704319 8.089414 9.119765 7.339840 8.292419 27 C 6.080248 9.177570 10.174715 8.674899 9.634579 28 C 6.766688 9.455580 10.072804 9.149873 10.118662 29 C 6.301425 8.704015 8.889778 8.409586 9.369487 30 C 4.984752 7.548636 7.666222 7.024840 7.983353 31 C 8.200714 10.722231 11.340057 10.581035 11.550202 32 H 7.354829 6.834994 5.306922 4.623997 3.686048 33 H 7.408501 7.281000 2.642617 4.951468 4.633577 34 H 2.936998 2.589582 4.465019 2.443227 2.779177 35 H 6.136120 2.692289 4.500850 6.010127 6.339604 36 H 3.746816 5.601274 3.116900 3.330628 4.068870 37 H 2.446052 6.533550 8.118549 5.261442 6.111874 38 H 4.425858 8.117126 9.443324 7.187484 8.107168 39 H 6.780263 9.957318 11.188823 9.467445 10.414279 40 H 7.129251 9.171144 9.043706 9.033768 9.976889 41 H 4.917608 7.102802 6.743051 6.579462 7.510877 42 H 5.280164 6.503238 2.252757 3.356008 3.545017 43 H 4.721285 6.969851 3.798687 2.592768 2.713653 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191560 6.625306 6.143148 0.000000 10 N 15.696502 14.238032 13.665326 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825892 15.431795 12 C 1.320307 2.198975 1.342515 7.193078 14.599747 13 C 3.609721 2.430432 1.454067 4.890231 12.328719 14 C 4.486781 2.878872 2.439497 3.775195 11.375814 15 C 4.932730 3.739807 3.278185 3.614375 11.002019 16 C 5.573222 4.243699 4.211433 4.033121 11.154357 17 C 6.168711 5.200751 5.147015 4.821814 11.390733 18 C 6.430746 5.864724 5.509537 5.078066 11.243617 19 C 5.634059 5.317208 4.700936 5.040540 11.475483 20 C 4.720118 4.224926 3.485162 4.550509 11.526645 21 C 5.786143 4.343536 3.762438 2.408759 9.953245 22 C 7.089326 5.400152 5.043943 1.299907 8.874803 23 C 9.189635 7.251910 7.174477 2.307116 7.768517 24 C 9.305715 7.567676 7.248335 1.377382 6.864560 25 C 10.635756 8.980237 8.574619 2.458834 5.389678 26 C 11.809485 10.034744 9.735136 3.739944 4.831830 27 C 13.046385 11.337741 10.970666 4.878391 3.509033 28 C 13.225875 11.690121 11.177764 5.072475 2.596079 29 C 12.198207 10.808179 10.191505 4.224912 3.510809 30 C 10.868742 9.434223 8.851298 2.839340 4.834513 31 C 14.589291 13.099447 12.550530 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585204 16.197249 33 H 2.150605 3.226506 2.129979 7.328424 14.507532 34 H 5.889087 4.236598 4.478619 4.134628 11.247722 35 H 7.478882 6.949292 6.586813 5.461101 10.934876 36 H 6.036510 4.890821 4.041386 2.560459 9.708419 37 H 10.047041 8.027619 8.066672 3.349925 7.732132 38 H 11.843426 9.940633 9.778014 4.093641 5.635823 39 H 13.956288 12.175493 11.873812 5.844467 3.485906 40 H 12.524036 11.290470 10.572958 4.860206 3.488904 41 H 10.093031 8.809668 8.125810 2.463767 5.654391 42 H 3.931488 3.305206 2.068721 4.940673 12.118893 43 H 4.149090 2.781721 2.084867 5.093289 12.399522 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479922 2.539606 0.000000 14 C 4.066075 3.617353 1.516418 0.000000 15 C 4.671279 4.121621 2.677686 1.553806 0.000000 16 C 5.078911 5.054126 3.893849 2.587367 1.485177 17 C 5.808350 5.750565 4.987138 3.821165 2.457698 18 C 6.371722 5.878890 5.296744 4.361470 2.818461 19 C 5.794072 4.924897 4.472262 3.852106 2.412325 20 C 4.845196 3.857243 3.147827 2.661542 1.475363 21 C 5.491015 4.794370 2.596848 1.472674 1.574180 22 C 6.620946 6.175802 3.877814 2.617459 2.674382 23 C 8.505667 8.401155 6.079048 4.784816 4.870529 24 C 8.805689 8.377621 6.027108 4.829427 4.734174 25 C 10.207644 9.648542 7.301633 6.183460 5.979931 26 C 11.287374 10.867196 8.477660 7.327537 7.201733 27 C 12.582121 12.060247 9.680666 8.578647 8.381639 28 C 12.898040 12.167771 9.858996 8.844918 8.526637 29 C 11.974357 11.100971 8.875780 7.931917 7.532292 30 C 10.607888 9.796106 7.549426 6.561438 6.196421 31 C 14.299084 13.507597 11.220262 10.243112 9.890426 32 H 1.080202 3.134259 4.461995 4.884995 5.445657 33 H 3.149835 1.080281 2.876446 4.058197 4.417613 34 H 5.159946 5.480457 4.171697 2.768436 2.226750 35 H 7.443070 6.928845 6.316724 5.341896 3.790606 36 H 5.964051 4.894540 2.761018 2.186141 2.209845 37 H 9.275504 9.323654 7.023601 5.725045 5.841747 38 H 11.207801 10.977157 8.574238 7.378775 7.371855 39 H 13.433105 12.999478 10.595726 9.473740 9.323061 40 H 12.410239 11.385746 9.264126 8.416714 7.935211 41 H 9.934271 8.985836 6.838250 5.935293 5.485130 42 H 4.143918 2.666087 1.087416 2.175393 2.895816 43 H 3.893053 3.176945 1.093744 2.118358 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745519 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363624 1.328674 0.000000 21 C 2.636847 3.726709 4.044285 3.615650 2.649895 22 C 3.096309 4.133889 4.643009 4.572930 3.880846 23 C 4.720900 5.567081 6.299796 6.603901 6.139707 24 C 4.842311 5.577524 5.999981 6.180758 5.786181 25 C 6.106161 6.669239 6.902869 7.108063 6.858665 26 C 7.185410 7.738179 8.085900 8.398500 8.166553 27 C 8.395156 8.845854 9.060554 9.374158 9.232091 28 C 8.671313 9.023191 9.011932 9.237236 9.179278 29 C 7.811013 8.135602 7.976616 8.089772 8.045872 30 C 6.495176 6.917383 6.853956 6.941743 6.802566 31 C 10.039954 10.321304 10.227061 10.456793 10.465230 32 H 5.615886 6.274296 6.965782 6.537975 5.694122 33 H 5.520093 6.125531 6.004377 4.883175 3.866497 34 H 1.082884 2.109482 3.402505 3.827952 3.433445 35 H 3.300603 2.195942 1.088186 2.160659 3.330569 36 H 3.478973 4.380939 4.358140 3.684002 2.728041 37 H 5.538262 6.326238 7.149084 7.560656 7.142145 38 H 7.237592 7.865341 8.396936 8.771683 8.476557 39 H 9.261886 9.714697 10.001614 10.371881 10.229789 40 H 8.306329 8.542859 8.202805 8.235115 8.266125 41 H 5.936949 6.333031 6.118739 6.072892 5.935523 42 H 4.305256 5.242188 5.253396 4.230483 2.932722 43 H 4.676236 5.872496 6.281185 5.509591 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888500 2.423183 0.000000 24 C 3.612668 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096938 4.721638 3.025051 2.507420 1.400788 27 C 7.281525 5.973489 4.408036 3.778605 2.421870 28 C 7.448668 6.305939 5.209628 4.268497 2.793600 29 C 6.486127 5.516510 4.953223 3.763931 2.421399 30 C 5.124798 4.130414 3.771739 2.484810 1.400264 31 C 8.829765 7.726979 6.623922 5.706902 4.232016 32 H 6.321297 7.339921 9.052536 9.476324 10.909260 33 H 4.999067 6.449856 8.782963 8.594993 9.769457 34 H 2.969137 3.077010 4.280059 4.703059 6.054272 35 H 4.841393 5.243123 6.652495 6.263829 6.981026 36 H 1.085548 2.129266 4.483626 3.906541 4.937331 37 H 4.931063 3.482312 1.080016 2.211308 2.944223 38 H 6.291850 4.839872 2.725616 2.734129 2.161298 39 H 8.227169 6.869158 5.071899 4.655412 3.406644 40 H 6.949102 6.155189 5.896393 4.634514 3.406246 41 H 4.466441 3.729719 4.035391 2.673208 2.145416 42 H 2.752651 4.145292 6.481074 6.199359 7.341296 43 H 3.076891 4.101364 6.080544 6.111898 7.380180 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399742 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414728 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926638 13.249830 13.639900 12.770310 11.392977 33 H 11.046710 12.169663 12.156930 11.016226 9.767028 34 H 6.987724 8.268383 8.716384 7.998876 6.666678 35 H 8.113794 8.972435 8.842424 7.824487 6.827629 36 H 6.255975 7.319335 7.302891 6.216872 4.927151 37 H 2.915002 4.248627 5.283827 5.309256 4.310813 38 H 1.084743 2.134020 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599504 9.712800 9.737420 8.652867 7.386921 43 H 8.469149 9.681046 9.932974 9.029756 7.719447 31 32 33 34 35 31 C 0.000000 32 H 15.055156 0.000000 33 H 13.448037 4.165316 0.000000 34 H 10.114831 5.563424 6.090538 0.000000 35 H 9.972413 8.010217 6.995577 4.185517 0.000000 36 H 8.621956 6.890947 4.865857 3.979688 5.081198 37 H 6.626599 9.742616 9.760790 4.969228 7.443507 38 H 4.587934 11.772309 11.255419 6.879439 8.490070 39 H 2.672046 14.060915 13.148007 9.054548 9.897444 40 H 2.673184 13.251721 11.202818 8.614146 7.985133 41 H 4.603185 10.767591 8.885534 6.259242 6.130267 42 H 11.044861 5.193440 2.568808 4.792211 6.214299 43 H 11.292380 4.797418 3.536017 4.764028 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605454 2.255826 0.000000 39 H 8.318928 4.703377 2.462612 0.000000 40 H 6.540204 6.331041 4.957273 4.297940 0.000000 41 H 4.123381 4.781258 4.293426 4.957438 2.486198 42 H 2.492684 7.489862 8.827391 10.679850 8.921214 43 H 3.226473 6.963452 8.497894 10.548389 9.471173 41 42 43 41 H 0.000000 42 H 6.571038 0.000000 43 H 7.095825 1.782416 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): 0.3255885 0.0636695 0.0617263 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 2864.6329380967 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000073 -0.000050 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1921. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3330 3251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1921. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3293 2688. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 4 cycles NFock= 4 Conv=0.71D-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 0.000001668 -0.000000304 0.000000131 2 9 -0.000000548 -0.000002184 0.000000415 3 9 -0.000001674 0.000001347 -0.000000133 4 8 0.000001053 0.000000846 0.000000067 5 1 0.000001289 0.000000914 -0.000000453 6 7 -0.000000794 0.000002418 -0.000000283 7 7 0.000000710 0.000001764 -0.000000510 8 7 -0.000000009 0.000002309 -0.000000197 9 7 0.000000305 -0.000000242 -0.000000172 10 7 -0.000000169 -0.000002154 0.000000249 11 6 0.000000320 0.000001816 -0.000000497 12 6 -0.000000697 0.000002511 -0.000000365 13 6 -0.000000079 0.000002036 -0.000000441 14 6 0.000000373 0.000001099 -0.000000260 15 6 -0.000000659 0.000000032 -0.000000065 16 6 -0.000000385 -0.000000630 0.000000050 17 6 -0.000000776 -0.000001224 0.000000278 18 6 -0.000001918 -0.000001519 0.000000399 19 6 -0.000002404 0.000000020 0.000000093 20 6 -0.000001470 0.000000338 0.000000100 21 6 -0.000000105 0.000000540 0.000000088 22 6 0.000000417 0.000000133 -0.000000141 23 6 0.000001557 -0.000000981 -0.000000029 24 6 0.000000880 -0.000000758 0.000000145 25 6 0.000000642 -0.000001044 0.000000127 26 6 0.000001215 -0.000001463 0.000000388 27 6 0.000001177 -0.000001573 0.000000262 28 6 0.000000223 -0.000001643 0.000000121 29 6 -0.000000631 -0.000001225 0.000000308 30 6 -0.000000301 -0.000000657 0.000000275 31 6 -0.000000171 -0.000001857 0.000000360 32 1 0.000000720 0.000001777 -0.000000335 33 1 -0.000001411 0.000002883 -0.000000398 34 1 0.000000531 -0.000000837 0.000000107 35 1 -0.000002263 -0.000001785 0.000000379 36 1 -0.000000520 0.000001154 -0.000000134 37 1 0.000002246 -0.000001417 0.000000168 38 1 0.000002064 -0.000001701 0.000000155 39 1 0.000001666 -0.000002133 0.000000239 40 1 -0.000001234 -0.000000966 0.000000200 41 1 -0.000000801 -0.000000413 0.000000057 42 1 -0.000000651 0.000002319 -0.000000335 43 1 0.000000615 0.000002455 -0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002883 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 0.000000357 RMS 0.000000086 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= 7.55D-11 DEPred=-2.83D-11 R=-2.67D+00 Trust test=-2.67D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-9.57187714D-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= 2.24700282D-03 Quartic linear search produced a step of -0.88905. Iteration 1 RMS(Cart)= 0.00003459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 -0.00000 0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 -0.00000 0.00000 3.24046 R3 2.53227 -0.00000 -0.00000 0.00000 0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60752 -0.00000 -0.00000 0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 -0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 -0.00000 0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 -0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 -0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60287 0.00000 0.00000 -0.00000 -0.00000 2.60287 R15 2.18766 -0.00000 -0.00000 0.00000 -0.00000 2.18766 R16 2.04129 -0.00000 -0.00000 0.00000 0.00000 2.04129 R17 2.04143 0.00000 -0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 0.00000 0.00000 -0.00000 0.00000 2.86562 R19 2.05492 0.00000 -0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 0.00000 -0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 -0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 0.00000 -0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 -0.00000 0.00000 2.97477 R26 2.54359 -0.00000 -0.00000 0.00000 0.00000 2.54359 R27 2.04635 -0.00000 -0.00000 0.00000 -0.00000 2.04635 R28 2.75267 -0.00000 -0.00000 0.00000 -0.00000 2.75267 R29 2.53568 -0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 -0.00000 -0.00000 0.00000 0.00000 2.05637 R31 2.51083 0.00000 0.00000 -0.00000 0.00000 2.51083 R32 2.79206 0.00000 -0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 -0.00000 0.00000 2.05139 R34 2.58511 0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 0.00000 0.00000 -0.00000 0.00000 2.04093 R36 2.78739 0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 0.00000 0.00000 -0.00000 0.00000 2.64612 R39 2.61854 -0.00000 -0.00000 0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 -0.00000 0.00000 2.04987 R41 2.64513 -0.00000 -0.00000 0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 -0.00000 0.00000 0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 -0.00000 0.00000 -0.00000 2.62076 R46 2.04899 -0.00000 -0.00000 0.00000 -0.00000 2.04899 R47 2.04752 0.00000 0.00000 -0.00000 0.00000 2.04752 A1 1.55227 0.00000 0.00000 -0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 -0.00000 0.00000 1.79418 A4 1.79374 0.00000 0.00000 -0.00000 0.00000 1.79374 A5 1.91066 -0.00000 -0.00000 0.00000 -0.00000 1.91066 A6 2.09573 0.00000 -0.00000 -0.00000 -0.00000 2.09573 A7 2.27676 0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 -0.00000 -0.00000 0.00000 -0.00000 2.00048 A10 2.15810 0.00000 -0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 0.00000 0.00000 -0.00000 0.00000 2.12460 A12 1.92569 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 0.00000 0.00000 -0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90259 -0.00000 -0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 -0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 -0.00000 -0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 0.00000 -0.00000 0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 0.00000 -0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 0.00000 -0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10532 -0.00000 0.00000 0.00000 0.00000 2.10532 A26 2.03695 0.00000 -0.00000 -0.00000 -0.00000 2.03695 A27 2.14564 -0.00000 -0.00000 -0.00000 -0.00000 2.14564 A28 1.94359 0.00000 0.00000 0.00000 0.00000 1.94359 A29 2.07749 0.00000 0.00000 -0.00000 0.00000 2.07750 A30 2.10555 -0.00000 -0.00000 0.00000 -0.00000 2.10555 A31 2.10126 -0.00000 -0.00000 0.00000 -0.00000 2.10126 A32 2.08428 0.00000 0.00000 -0.00000 0.00000 2.08428 A33 2.09755 0.00000 -0.00000 -0.00000 -0.00000 2.09755 A34 2.11204 -0.00000 -0.00000 -0.00000 -0.00000 2.11204 A35 2.07474 -0.00000 -0.00000 0.00000 0.00000 2.07474 A36 2.07906 0.00000 0.00000 -0.00000 0.00000 2.07906 A37 2.00525 0.00000 0.00000 -0.00000 0.00000 2.00525 A38 2.06947 -0.00000 -0.00000 -0.00000 -0.00000 2.06947 A39 2.18534 -0.00000 -0.00000 0.00000 -0.00000 2.18534 A40 2.17335 -0.00000 -0.00000 0.00000 -0.00000 2.17335 A41 2.06390 -0.00000 -0.00000 -0.00000 -0.00000 2.06390 A42 2.13774 0.00000 -0.00000 0.00000 -0.00000 2.13774 A43 2.07011 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-0.00002 -0.14305 D76 2.98586 -0.00000 -0.00002 -0.00000 -0.00002 2.98585 D77 1.17347 0.00000 -0.00001 -0.00001 -0.00002 1.17345 D78 -1.98082 -0.00000 -0.00001 -0.00000 -0.00002 -1.98084 D79 -2.75550 0.00000 -0.00001 -0.00001 -0.00002 -2.75551 D80 0.37340 -0.00000 -0.00001 -0.00000 -0.00002 0.37338 D81 0.01167 0.00000 0.00000 -0.00000 0.00000 0.01167 D82 -3.13821 0.00000 0.00000 -0.00000 0.00000 -3.13821 D83 -3.12472 -0.00000 0.00000 0.00000 0.00001 -3.12471 D84 0.00859 0.00000 0.00000 -0.00000 0.00000 0.00859 D85 -3.00738 0.00000 0.00005 0.00001 0.00006 -3.00733 D86 0.13491 0.00000 0.00005 0.00001 0.00006 0.13497 D87 0.14284 0.00000 0.00005 0.00001 0.00006 0.14291 D88 -2.99805 0.00000 0.00005 0.00001 0.00006 -2.99799 D89 -3.13341 -0.00000 0.00000 0.00000 0.00000 -3.13341 D90 0.01836 0.00000 0.00001 0.00000 0.00001 0.01837 D91 0.00748 -0.00000 0.00000 0.00000 0.00000 0.00748 D92 -3.12393 0.00000 0.00001 0.00000 0.00001 -3.12392 D93 3.13491 0.00000 -0.00000 -0.00000 -0.00000 3.13491 D94 -0.00544 0.00000 -0.00000 -0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 -0.00000 -0.00000 -0.00000 -0.00599 D96 3.13684 0.00000 -0.00000 -0.00000 -0.00000 3.13683 D97 -0.00384 0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 -0.00000 0.00000 -3.14051 D99 3.12770 -0.00000 -0.00001 -0.00000 -0.00001 3.12769 D100 -0.00897 -0.00000 -0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 -0.00000 0.00000 -0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 -0.00000 0.00000 -3.14006 D103 3.13534 -0.00000 -0.00000 0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 -0.00000 -0.00000 -0.00000 -0.00336 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 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 0.000035 0.000004 NO Predicted change in Energy=-2.838407D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582874 5.331211 7.264138 2 9 0 -1.125993 7.964953 3.820224 3 9 0 3.877114 9.621366 3.832064 4 8 0 3.100052 5.639932 4.899420 5 1 0 3.275068 5.388969 3.970579 6 7 0 5.296549 7.400549 0.961291 7 7 0 4.416016 5.999733 2.488755 8 7 0 4.967716 7.072044 3.097031 9 7 0 2.037255 7.549115 8.475046 10 7 0 -0.334707 9.377306 15.478918 11 6 0 4.635380 6.244788 1.209159 12 6 0 5.483603 7.895700 2.170856 13 6 0 4.926133 7.189502 4.545749 14 6 0 3.519082 6.945281 5.055738 15 6 0 2.407035 8.020749 4.910696 16 6 0 1.047497 7.532804 4.565274 17 6 0 0.103323 8.392335 4.139261 18 6 0 0.339776 9.824208 4.264400 19 6 0 1.628884 10.191355 4.201989 20 6 0 2.656141 9.361250 4.347051 21 6 0 3.043504 7.598256 6.287087 22 6 0 2.260650 6.935971 7.350810 23 6 0 0.956778 5.544717 8.846186 24 6 0 1.298774 6.773333 9.341065 25 6 0 0.947367 7.316159 10.666790 26 6 0 0.338662 6.517191 11.643179 27 6 0 0.005221 7.042972 12.881103 28 6 0 0.283816 8.385914 13.160687 29 6 0 0.896952 9.192536 12.196442 30 6 0 1.225014 8.656940 10.959974 31 6 0 -0.058807 8.935563 14.445030 32 1 0 4.306277 5.565842 0.436139 33 1 0 5.967372 8.828044 2.423261 34 1 0 0.817134 6.480094 4.671918 35 1 0 -0.478069 10.459494 4.598601 36 1 0 3.666292 8.391685 6.688361 37 1 0 0.375590 4.764127 9.314517 38 1 0 0.129895 5.471847 11.442330 39 1 0 -0.464902 6.421815 13.635100 40 1 0 1.111006 10.231548 12.420710 41 1 0 1.699946 9.271301 10.204349 42 1 0 5.297161 8.175379 4.815671 43 1 0 5.570570 6.422124 4.984048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112250 0.000000 3 F 5.953830 5.270192 0.000000 4 O 2.826487 4.942655 4.194626 0.000000 5 H 3.703294 5.101729 4.277245 0.977936 0.000000 6 N 7.602592 7.052737 3.897198 4.840788 4.145920 7 N 5.592664 6.028994 3.900143 2.769932 1.967383 8 N 5.643796 6.201096 2.868576 2.964409 2.541827 9 N 2.567461 5.643264 5.407087 4.190420 5.146711 10 N 9.355780 11.770558 12.387422 11.734194 12.703510 11 C 6.842162 6.555154 4.342335 4.042413 3.195046 12 C 6.908965 6.812634 2.884153 4.267887 3.794777 13 C 4.692575 6.144586 2.742945 2.420913 2.509732 14 C 3.351291 4.913547 2.964286 1.379840 1.912909 15 C 3.667634 3.697909 2.426223 2.479655 2.926357 16 C 3.523848 2.337929 3.592550 2.812045 3.148295 17 C 4.617835 1.340022 3.980752 4.139317 4.371341 18 C 5.543531 2.408859 3.569429 5.052775 5.326689 19 C 5.744551 3.562578 2.348675 4.833859 5.081967 20 C 5.089451 4.065924 1.350424 3.788189 4.037799 21 C 2.868372 4.858456 3.288619 2.400802 3.209483 22 C 1.744174 4.999320 4.712312 2.897175 3.853339 23 C 1.714776 5.954475 7.091463 4.492176 5.400950 24 C 2.544417 6.146474 6.716266 4.925182 5.887642 25 C 3.990229 7.182981 7.785299 6.380152 7.346529 26 C 4.704319 8.089490 9.119763 7.339833 8.292415 27 C 6.080248 9.177648 10.174713 8.674893 9.634576 28 C 6.766686 9.455634 10.072802 9.149870 10.118663 29 C 6.301424 8.704039 8.889774 8.409588 9.369492 30 C 4.984751 7.548650 7.666216 7.024843 7.983358 31 C 8.200712 10.722289 11.340056 10.581032 11.550202 32 H 7.354831 6.835007 5.306954 4.623996 3.686047 33 H 7.408491 7.280952 2.642586 4.951458 4.633566 34 H 2.936987 2.589581 4.465021 2.443224 2.779185 35 H 6.136110 2.692288 4.500850 6.010126 6.339611 36 H 3.746818 5.601277 3.116888 3.330628 4.068870 37 H 2.446053 6.533551 8.118542 5.261445 6.111879 38 H 4.425858 8.117224 9.443321 7.187472 8.107160 39 H 6.780263 9.957415 11.188823 9.467436 10.414274 40 H 7.129249 9.171150 9.043701 9.033773 9.976896 41 H 4.917607 7.102784 6.743043 6.579469 7.510885 42 H 5.280171 6.503238 2.252753 3.356008 3.545014 43 H 4.721294 6.969848 3.798686 2.592768 2.713643 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191555 6.625313 6.143146 0.000000 10 N 15.696499 14.238037 13.665323 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825895 15.431800 12 C 1.320307 2.198976 1.342515 7.193069 14.599740 13 C 3.609721 2.430431 1.454067 4.890226 12.328710 14 C 4.486775 2.878881 2.439497 3.775194 11.375813 15 C 4.932721 3.739828 3.278187 3.614383 11.002032 16 C 5.573205 4.243719 4.211431 4.033139 11.154385 17 C 6.168689 5.200772 5.147011 4.821840 11.390780 18 C 6.430727 5.864747 5.509536 5.078092 11.243668 19 C 5.634047 5.317234 4.700940 5.040557 11.475517 20 C 4.720113 4.224952 3.485167 4.550516 11.526660 21 C 5.786138 4.343545 3.762439 2.408759 9.953245 22 C 7.089321 5.400160 5.043943 1.299907 8.874803 23 C 9.189629 7.251916 7.174478 2.307117 7.768515 24 C 9.305709 7.567682 7.248333 1.377382 6.864559 25 C 10.635751 8.980242 8.574617 2.458834 5.389677 26 C 11.809475 10.034742 9.735125 3.739940 4.831830 27 C 13.046376 11.337740 10.970655 4.878389 3.509033 28 C 13.225871 11.690126 11.177761 5.072475 2.596079 29 C 12.198208 10.808191 10.191510 4.224915 3.510808 30 C 10.868743 9.434235 8.851305 2.839345 4.834512 31 C 14.589288 13.099452 12.550527 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585211 16.197259 33 H 2.150605 3.226506 2.129980 7.328409 14.507517 34 H 5.889069 4.236614 4.478616 4.134644 11.247748 35 H 7.478862 6.949315 6.586812 5.461134 10.934943 36 H 6.036507 4.890829 4.041387 2.560455 9.708416 37 H 10.047036 8.027626 8.066674 3.349925 7.732127 38 H 11.843410 9.940623 9.777994 4.093634 5.635824 39 H 13.956277 12.175488 11.873796 5.844463 3.485906 40 H 12.524041 11.290486 10.572969 4.860211 3.488904 41 H 10.093036 8.809687 8.125824 2.463776 5.654390 42 H 3.931489 3.305207 2.068721 4.940670 12.118886 43 H 4.149094 2.781708 2.084866 5.093279 12.399504 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066077 3.617345 1.516418 0.000000 15 C 4.671289 4.121606 2.677688 1.553807 0.000000 16 C 5.078916 5.054104 3.893848 2.587367 1.485177 17 C 5.808355 5.750537 4.987137 3.821165 2.457697 18 C 6.371731 5.878863 5.296745 4.361470 2.818461 19 C 5.794087 4.924875 4.472264 3.852107 2.412326 20 C 4.845213 3.857227 3.147829 2.661542 1.475362 21 C 5.491019 4.794362 2.596849 1.472674 1.574181 22 C 6.620948 6.175794 3.877814 2.617459 2.674384 23 C 8.505668 8.401148 6.079050 4.784817 4.870529 24 C 8.805691 8.377613 6.027104 4.829427 4.734179 25 C 10.207647 9.648533 7.301627 6.183459 5.979940 26 C 11.287372 10.867180 8.477641 7.327531 7.201748 27 C 12.582120 12.060232 9.680649 8.578642 8.381655 28 C 12.898044 12.167763 9.858988 8.844917 8.526649 29 C 11.974366 11.100969 8.875784 7.931921 7.532298 30 C 10.607896 9.796105 7.549433 6.561442 6.196424 31 C 14.299089 13.507589 11.220255 10.243110 9.890439 32 H 1.080202 3.134259 4.461994 4.885000 5.445673 33 H 3.149835 1.080281 2.876448 4.058184 4.417586 34 H 5.159948 5.480436 4.171696 2.768436 2.226750 35 H 7.443079 6.928818 6.316726 5.341898 3.790607 36 H 5.964055 4.894535 2.761019 2.186141 2.209844 37 H 9.275505 9.323649 7.023605 5.725048 5.841745 38 H 11.207792 10.977134 8.574209 7.378763 7.371872 39 H 13.433102 12.999459 10.595702 9.473732 9.323080 40 H 12.410252 11.385750 9.264138 8.416721 7.935215 41 H 9.934284 8.985841 6.838269 5.935302 5.485126 42 H 4.143919 2.666088 1.087416 2.175394 2.895819 43 H 3.893047 3.176954 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359607 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328674 0.000000 21 C 2.636849 3.726712 4.044289 3.615653 2.649894 22 C 3.096315 4.133897 4.643016 4.572935 3.880846 23 C 4.720903 5.567087 6.299801 6.603903 6.139705 24 C 4.842326 5.577547 6.000003 6.180773 5.786185 25 C 6.106182 6.669272 6.902903 7.108085 6.858674 26 C 7.185448 7.738238 8.085959 8.398540 8.166570 27 C 8.395195 8.845915 9.060616 9.374200 9.232109 28 C 8.671340 9.023233 9.011977 9.237267 9.179291 29 C 7.811025 8.135621 7.976637 8.089786 8.045878 30 C 6.495182 6.917394 6.853968 6.941751 6.802568 31 C 10.039982 10.321350 10.227110 10.456826 10.465244 32 H 5.615900 6.274312 6.965802 6.537999 5.694146 33 H 5.520057 6.125485 6.004330 4.883131 3.866462 34 H 1.082884 2.109482 3.402504 3.827953 3.433445 35 H 3.300603 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380942 4.358144 3.684004 2.728038 37 H 5.538261 6.326238 7.149082 7.560654 7.142140 38 H 7.237640 7.865416 8.397009 8.771731 8.476577 39 H 9.261933 9.714771 10.001690 10.371931 10.229811 40 H 8.306331 8.542864 8.202812 8.235120 8.266126 41 H 5.936938 6.333015 6.118722 6.072880 5.935515 42 H 4.305258 5.242190 5.253399 4.230487 2.932725 43 H 4.676235 5.872494 6.281185 5.509593 4.187855 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540215 1.475023 0.000000 26 C 6.096934 4.721636 3.025053 2.507419 1.400788 27 C 7.281522 5.973487 4.408037 3.778604 2.421870 28 C 7.448668 6.305939 5.209625 4.268496 2.793599 29 C 6.486131 5.516512 4.953219 3.763931 2.421398 30 C 5.124802 4.130417 3.771735 2.484810 1.400264 31 C 8.829766 7.726979 6.623920 5.706901 4.232016 32 H 6.321304 7.339926 9.052539 9.476329 10.909267 33 H 4.999053 6.449843 8.782952 8.594979 9.769443 34 H 2.969138 3.077016 4.280064 4.703074 6.054292 35 H 4.841399 5.243134 6.652503 6.263857 6.981070 36 H 1.085548 2.129266 4.483626 3.906539 4.937328 37 H 4.931063 3.482312 1.080016 2.211308 2.944221 38 H 6.291841 4.839866 2.725621 2.734128 2.161297 39 H 8.227164 6.869155 5.071901 4.655411 3.406643 40 H 6.949109 6.155193 5.896389 4.634514 3.406246 41 H 4.466450 3.729724 4.035386 2.673208 2.145416 42 H 2.752653 4.145294 6.481076 6.199356 7.341291 43 H 3.076891 4.101362 6.080545 6.111889 7.380167 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926641 13.249835 13.639908 12.770322 11.392988 33 H 11.046688 12.169642 12.156915 11.016219 9.767021 34 H 6.987760 8.268419 8.716408 7.998886 6.666684 35 H 8.113869 8.972515 8.842483 7.824516 6.827646 36 H 6.255963 7.319326 7.302888 6.216877 4.927157 37 H 2.915007 4.248629 5.283823 5.309248 4.310805 38 H 1.084743 2.134020 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599486 9.712784 9.737414 8.652873 7.386930 43 H 8.469116 9.681014 9.932958 9.029757 7.719453 31 32 33 34 35 31 C 0.000000 32 H 15.055165 0.000000 33 H 13.448023 4.165316 0.000000 34 H 10.114857 5.563434 6.090507 0.000000 35 H 9.972477 8.010236 6.995530 4.185516 0.000000 36 H 8.621954 6.890954 4.865846 3.979689 5.081206 37 H 6.626594 9.742619 9.760781 4.969228 7.443507 38 H 4.587935 11.772308 11.255389 6.879487 8.490162 39 H 2.672046 14.060918 13.147981 9.054593 9.897541 40 H 2.673183 13.251736 11.202817 8.614148 7.985143 41 H 4.603185 10.767605 8.885535 6.259232 6.130249 42 H 11.044855 5.193442 2.568809 4.792212 6.214304 43 H 11.292362 4.797409 3.536034 4.764026 7.282511 36 37 38 39 40 36 H 0.000000 37 H 5.557391 0.000000 38 H 6.605436 2.255842 0.000000 39 H 8.318915 4.703382 2.462613 0.000000 40 H 6.540215 6.331032 4.957273 4.297940 0.000000 41 H 4.123398 4.781249 4.293426 4.957438 2.486198 42 H 2.492687 7.489867 8.827362 10.679826 8.921230 43 H 3.226473 6.963457 8.497845 10.548347 9.471186 41 42 43 41 H 0.000000 42 H 6.571061 0.000000 43 H 7.095850 1.782416 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): 0.3255876 0.0636695 0.0617263 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 2864.6322481473 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-92193.chk" B after Tr= 0.000070 -0.000052 0.000034 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. B after Tr= -0.000066 0.000046 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2656. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2852 1710. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2688. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2418 1995. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001637 -0.000000367 0.000000091 2 9 -0.000000541 -0.000002180 0.000000418 3 9 -0.000001735 0.000001349 -0.000000150 4 8 0.000001229 0.000000713 -0.000000115 5 1 0.000001180 0.000000938 -0.000000294 6 7 -0.000000655 0.000002413 -0.000000305 7 7 0.000000604 0.000001779 -0.000000429 8 7 -0.000000078 0.000002236 -0.000000242 9 7 0.000000177 -0.000000115 -0.000000174 10 7 -0.000000216 -0.000002143 0.000000293 11 6 0.000000307 0.000001944 -0.000000461 12 6 -0.000000688 0.000002481 -0.000000436 13 6 0.000000015 0.000002007 -0.000000364 14 6 0.000000193 0.000001018 -0.000000191 15 6 -0.000000582 0.000000152 -0.000000059 16 6 -0.000000342 -0.000000641 0.000000072 17 6 -0.000000851 -0.000001317 0.000000261 18 6 -0.000001947 -0.000001318 0.000000348 19 6 -0.000002302 -0.000000124 0.000000145 20 6 -0.000001482 0.000000400 0.000000053 21 6 -0.000000064 0.000000602 0.000000042 22 6 0.000000473 0.000000058 -0.000000105 23 6 0.000001704 -0.000000996 0.000000028 24 6 0.000000827 -0.000000758 0.000000130 25 6 0.000000660 -0.000001024 0.000000127 26 6 0.000001194 -0.000001461 0.000000245 27 6 0.000001145 -0.000001720 0.000000256 28 6 0.000000194 -0.000001656 0.000000138 29 6 -0.000000572 -0.000001118 0.000000217 30 6 -0.000000216 -0.000000776 0.000000238 31 6 -0.000000139 -0.000001789 0.000000472 32 1 0.000000697 0.000001768 -0.000000314 33 1 -0.000001422 0.000002873 -0.000000383 34 1 0.000000524 -0.000000835 0.000000088 35 1 -0.000002263 -0.000001803 0.000000401 36 1 -0.000000536 0.000001110 -0.000000115 37 1 0.000002284 -0.000001394 0.000000140 38 1 0.000002051 -0.000001658 0.000000156 39 1 0.000001657 -0.000002127 0.000000268 40 1 -0.000001246 -0.000000949 0.000000218 41 1 -0.000000819 -0.000000420 0.000000064 42 1 -0.000000706 0.000002349 -0.000000332 43 1 0.000000650 0.000002498 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002873 RMS 0.000001103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000059 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= -7.05D-11 DEPred=-2.84D-11 R= 2.48D+00 Trust test= 2.48D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-4.80171888D-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= 2.24700270D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60287 0.00000 0.00000 0.00000 0.00000 2.60287 R15 2.18766 -0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 -0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 -0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 -0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 -0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 -0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 -0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10532 -0.00000 0.00000 0.00000 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-0.00599 D96 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D97 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12769 -0.00000 0.00000 -0.00000 -0.00000 3.12769 D100 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14006 -0.00000 0.00000 0.00000 0.00000 -3.14006 D103 3.13534 -0.00000 0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 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 0.000013 0.000004 NO Predicted change in Energy=-6.717735D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582866 5.331209 7.264138 2 9 0 -1.125991 7.964965 3.820209 3 9 0 3.877120 9.621366 3.832072 4 8 0 3.100045 5.639931 4.899416 5 1 0 3.275060 5.388970 3.970575 6 7 0 5.296558 7.400548 0.961296 7 7 0 4.416016 5.999732 2.488754 8 7 0 4.967716 7.072042 3.097033 9 7 0 2.037245 7.549115 8.475043 10 7 0 -0.334692 9.377306 15.478923 11 6 0 4.635386 6.244788 1.209159 12 6 0 5.483609 7.895697 2.170862 13 6 0 4.926130 7.189497 4.545752 14 6 0 3.519077 6.945279 5.055738 15 6 0 2.407033 8.020749 4.910694 16 6 0 1.047495 7.532808 4.565265 17 6 0 0.103325 8.392343 4.139252 18 6 0 0.339781 9.824215 4.264397 19 6 0 1.628890 10.191361 4.201990 20 6 0 2.656145 9.361252 4.347053 21 6 0 3.043498 7.598253 6.287086 22 6 0 2.260640 6.935969 7.350808 23 6 0 0.956772 5.544715 8.846187 24 6 0 1.298766 6.773333 9.341065 25 6 0 0.947363 7.316158 10.666790 26 6 0 0.338679 6.517185 11.643188 27 6 0 0.005243 7.042966 12.881114 28 6 0 0.283821 8.385913 13.160689 29 6 0 0.896935 9.192541 12.196435 30 6 0 1.224993 8.656945 10.959966 31 6 0 -0.058797 8.935563 14.445034 32 1 0 4.306285 5.565843 0.436137 33 1 0 5.967379 8.828040 2.423270 34 1 0 0.817129 6.480099 4.671906 35 1 0 -0.478063 10.459502 4.598596 36 1 0 3.666286 8.391681 6.688362 37 1 0 0.375585 4.764125 9.314520 38 1 0 0.129928 5.471837 11.442346 39 1 0 -0.464862 6.421806 13.635118 40 1 0 1.110975 10.231557 12.420697 41 1 0 1.699909 9.271310 10.204334 42 1 0 5.297159 8.175373 4.815677 43 1 0 5.570565 6.422116 4.984052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112262 0.000000 3 F 5.953833 5.270192 0.000000 4 O 2.826491 4.942656 4.194627 0.000000 5 H 3.703298 5.101727 4.277246 0.977936 0.000000 6 N 7.602598 7.052736 3.897203 4.840789 4.145921 7 N 5.592670 6.028994 3.900147 2.769933 1.967385 8 N 5.643799 6.201094 2.868577 2.964409 2.541828 9 N 2.567461 5.643268 5.407083 4.190421 5.146712 10 N 9.355780 11.770577 12.387416 11.734196 12.703512 11 C 6.842169 6.555155 4.342340 4.042415 3.195047 12 C 6.908970 6.812633 2.884157 4.267888 3.794777 13 C 4.692576 6.144586 2.742945 2.420913 2.509733 14 C 3.351293 4.913547 2.964286 1.379840 1.912909 15 C 3.667639 3.697909 2.426222 2.479655 2.926356 16 C 3.523858 2.337929 3.592551 2.812045 3.148292 17 C 4.617845 1.340022 3.980752 4.139317 4.371339 18 C 5.543537 2.408858 3.569429 5.052775 5.326687 19 C 5.744558 3.562578 2.348675 4.833861 5.081967 20 C 5.089455 4.065923 1.350425 3.788189 4.037798 21 C 2.868373 4.858456 3.288617 2.400802 3.209482 22 C 1.744174 4.999323 4.712310 2.897177 3.853340 23 C 1.714776 5.954491 7.091464 4.492180 5.400955 24 C 2.544416 6.146485 6.716264 4.925184 5.887644 25 C 3.990229 7.182995 7.785296 6.380155 7.346532 26 C 4.704319 8.089520 9.119761 7.339835 8.292418 27 C 6.080248 9.177677 10.174710 8.674895 9.634579 28 C 6.766686 9.455651 10.072797 9.149872 10.118665 29 C 6.301423 8.704041 8.889767 8.409590 9.369493 30 C 4.984750 7.548649 7.666209 7.024846 7.983360 31 C 8.200713 10.722307 11.340050 10.581034 11.550204 32 H 7.354840 6.835010 5.306960 4.623999 3.686049 33 H 7.408494 7.280950 2.642588 4.951459 4.633566 34 H 2.937000 2.589582 4.465022 2.443224 2.779182 35 H 6.136117 2.692287 4.500850 6.010125 6.339609 36 H 3.746818 5.601277 3.116884 3.330628 4.068869 37 H 2.446053 6.533572 8.118545 5.261450 6.111885 38 H 4.425859 8.117265 9.443321 7.187474 8.107163 39 H 6.780264 9.957453 11.188821 9.467438 10.414277 40 H 7.129249 9.171142 9.043692 9.033775 9.976897 41 H 4.917606 7.102767 6.743034 6.579471 7.510887 42 H 5.280171 6.503237 2.252751 3.356008 3.545014 43 H 4.721294 6.969848 3.798685 2.592768 2.713645 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191556 6.625315 6.143146 0.000000 10 N 15.696498 14.238038 13.665320 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825897 15.431802 12 C 1.320307 2.198975 1.342515 7.193069 14.599736 13 C 3.609721 2.430432 1.454067 4.890226 12.328706 14 C 4.486776 2.878882 2.439497 3.775194 11.375812 15 C 4.932722 3.739828 3.278187 3.614383 11.002035 16 C 5.573206 4.243720 4.211430 4.033142 11.154396 17 C 6.168689 5.200773 5.147010 4.821842 11.390793 18 C 6.430729 5.864748 5.509535 5.078091 11.243676 19 C 5.634051 5.317237 4.700941 5.040555 11.475520 20 C 4.720116 4.224954 3.485168 4.550514 11.526660 21 C 5.786139 4.343547 3.762439 2.408758 9.953244 22 C 7.089323 5.400162 5.043944 1.299907 8.874803 23 C 9.189634 7.251921 7.174480 2.307117 7.768515 24 C 9.305711 7.567685 7.248334 1.377382 6.864559 25 C 10.635753 8.980245 8.574617 2.458834 5.389677 26 C 11.809476 10.034745 9.735123 3.739940 4.831830 27 C 13.046376 11.337742 10.970652 4.878389 3.509033 28 C 13.225871 11.690128 11.177759 5.072475 2.596079 29 C 12.198208 10.808193 10.191511 4.224916 3.510808 30 C 10.868744 9.434238 8.851306 2.839346 4.834512 31 C 14.589287 13.099454 12.550525 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585215 16.197263 33 H 2.150605 3.226506 2.129980 7.328408 14.507511 34 H 5.889069 4.236613 4.478615 4.134650 11.247761 35 H 7.478864 6.949316 6.586812 5.461132 10.934954 36 H 6.036507 4.890830 4.041387 2.560454 9.708411 37 H 10.047042 8.027633 8.066678 3.349925 7.732128 38 H 11.843412 9.940625 9.777990 4.093632 5.635824 39 H 13.956277 12.175490 11.873792 5.844463 3.485907 40 H 12.524041 11.290489 10.572970 4.860212 3.488903 41 H 10.093037 8.809690 8.125827 2.463778 5.654390 42 H 3.931489 3.305207 2.068721 4.940668 12.118878 43 H 4.149093 2.781708 2.084866 5.093280 12.399497 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066079 3.617346 1.516419 0.000000 15 C 4.671290 4.121606 2.677688 1.553807 0.000000 16 C 5.078918 5.054104 3.893847 2.587367 1.485177 17 C 5.808357 5.750537 4.987136 3.821165 2.457697 18 C 6.371734 5.878864 5.296744 4.361469 2.818460 19 C 5.794091 4.924877 4.472264 3.852108 2.412327 20 C 4.845217 3.857229 3.147830 2.661543 1.475362 21 C 5.491021 4.794363 2.596849 1.472674 1.574181 22 C 6.620951 6.175795 3.877815 2.617460 2.674385 23 C 8.505674 8.401151 6.079050 4.784819 4.870535 24 C 8.805695 8.377614 6.027104 4.829428 4.734183 25 C 10.207650 9.648533 7.301625 6.183460 5.979944 26 C 11.287376 10.867179 8.477636 7.327530 7.201755 27 C 12.582123 12.060230 9.680643 8.578641 8.381662 28 C 12.898046 12.167761 9.858985 8.844916 8.526652 29 C 11.974368 11.100969 8.875784 7.931921 7.532298 30 C 10.607899 9.796105 7.549434 6.561443 6.196423 31 C 14.299091 13.507587 11.220251 10.243110 9.890442 32 H 1.080202 3.134259 4.461995 4.885002 5.445675 33 H 3.149835 1.080281 2.876448 4.058184 4.417585 34 H 5.159948 5.480435 4.171695 2.768436 2.226750 35 H 7.443081 6.928819 6.316726 5.341897 3.790607 36 H 5.964056 4.894535 2.761019 2.186141 2.209844 37 H 9.275513 9.323653 7.023605 5.725050 5.841752 38 H 11.207797 10.977132 8.574200 7.378762 7.371882 39 H 13.433105 12.999455 10.595693 9.473730 9.323089 40 H 12.410253 11.385750 9.264140 8.416722 7.935212 41 H 9.934286 8.985843 6.838274 5.935304 5.485121 42 H 4.143920 2.666089 1.087416 2.175393 2.895819 43 H 3.893047 3.176954 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456650 0.000000 19 C 2.745522 2.359608 1.341824 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636850 3.726713 4.044288 3.615653 2.649893 22 C 3.096318 4.133899 4.643016 4.572935 3.880845 23 C 4.720915 5.567099 6.299809 6.603910 6.139709 24 C 4.842334 5.577556 6.000008 6.180775 5.786186 25 C 6.106191 6.669282 6.902908 7.108088 6.858674 26 C 7.185465 7.738260 8.085976 8.398550 8.166575 27 C 8.395211 8.845936 9.060633 9.374210 9.232113 28 C 8.671349 9.023245 9.011984 9.237269 9.179291 29 C 7.811026 8.135621 7.976632 8.089780 8.045873 30 C 6.495182 6.917391 6.853961 6.941744 6.802563 31 C 10.039992 10.321362 10.227118 10.456829 10.465244 32 H 5.615903 6.274316 6.965806 6.538005 5.694151 33 H 5.520056 6.125484 6.004329 4.883132 3.866462 34 H 1.082884 2.109482 3.402504 3.827955 3.433445 35 H 3.300602 2.195940 1.088186 2.160659 3.330568 36 H 3.478975 4.380942 4.358141 3.684003 2.728036 37 H 5.538275 6.326254 7.149093 7.560663 7.142146 38 H 7.237663 7.865446 8.397034 8.771747 8.476585 39 H 9.261954 9.714800 10.001713 10.371946 10.229818 40 H 8.306328 8.542857 8.202799 8.235108 8.266118 41 H 5.936929 6.333000 6.118702 6.072863 5.935504 42 H 4.305257 5.242188 5.253398 4.230487 2.932725 43 H 4.676235 5.872494 6.281184 5.509594 4.187855 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096933 4.721636 3.025054 2.507420 1.400788 27 C 7.281520 5.973487 4.408038 3.778605 2.421870 28 C 7.448667 6.305939 5.209626 4.268496 2.793599 29 C 6.486131 5.516512 4.953219 3.763931 2.421398 30 C 5.124803 4.130417 3.771735 2.484810 1.400264 31 C 8.829765 7.726979 6.623920 5.706901 4.232016 32 H 6.321307 7.339931 9.052548 9.476335 10.909272 33 H 4.999053 6.449843 8.782953 8.594978 9.769441 34 H 2.969140 3.077021 4.280078 4.703085 6.054304 35 H 4.841398 5.243133 6.652511 6.263862 6.981076 36 H 1.085548 2.129266 4.483625 3.906537 4.937326 37 H 4.931064 3.482313 1.080016 2.211308 2.944221 38 H 6.291839 4.839866 2.725624 2.734128 2.161297 39 H 8.227162 6.869155 5.071903 4.655411 3.406643 40 H 6.949109 6.155193 5.896388 4.634514 3.406246 41 H 4.466451 3.729725 4.035385 2.673208 2.145417 42 H 2.752653 4.145294 6.481075 6.199354 7.341288 43 H 3.076892 4.101364 6.080544 6.111888 7.380164 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926649 13.249841 13.639913 12.770325 11.392992 33 H 11.046683 12.169636 12.156911 11.016216 9.767020 34 H 6.987780 8.268438 8.716421 7.998890 6.666687 35 H 8.113890 8.972536 8.842492 7.824510 6.827638 36 H 6.255958 7.319320 7.302884 6.216876 4.927158 37 H 2.915009 4.248630 5.283823 5.309247 4.310804 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083499 42 H 8.599478 9.712775 9.737408 8.652872 7.386931 43 H 8.469107 9.681005 9.932953 9.029759 7.719457 31 32 33 34 35 31 C 0.000000 32 H 15.055170 0.000000 33 H 13.448018 4.165316 0.000000 34 H 10.114870 5.563435 6.090505 0.000000 35 H 9.972488 8.010240 6.995530 4.185516 0.000000 36 H 8.621950 6.890956 4.865845 3.979690 5.081204 37 H 6.626595 9.742630 9.760783 4.969245 7.443518 38 H 4.587935 11.772316 11.255384 6.879513 8.490192 39 H 2.672046 14.060925 13.147975 9.054617 9.897570 40 H 2.673183 13.251738 11.202815 8.614148 7.985128 41 H 4.603185 10.767607 8.885536 6.259227 6.130225 42 H 11.044849 5.193442 2.568809 4.792211 6.214303 43 H 11.292357 4.797409 3.536033 4.764026 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605428 2.255847 0.000000 39 H 8.318907 4.703385 2.462614 0.000000 40 H 6.540216 6.331030 4.957273 4.297940 0.000000 41 H 4.123402 4.781247 4.293426 4.957438 2.486198 42 H 2.492686 7.489866 8.827351 10.679814 8.921231 43 H 3.226474 6.963455 8.497831 10.548333 9.471192 41 42 43 41 H 0.000000 42 H 6.571066 0.000000 43 H 7.095860 1.782416 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): 0.3255870 0.0636694 0.0617262 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 2864.6315979333 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000021 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2840 1455. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3329 327. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001692 -0.000000371 -0.000000143 2 9 -0.000000700 -0.000002238 0.000000393 3 9 -0.000001901 0.000001318 -0.000000130 4 8 0.000001157 0.000000724 -0.000000290 5 1 0.000001186 0.000000883 -0.000000107 6 7 -0.000000505 0.000002448 -0.000000472 7 7 0.000000619 0.000001748 -0.000000202 8 7 -0.000000167 0.000002009 -0.000000416 9 7 0.000000268 -0.000000042 0.000000052 10 7 -0.000000317 -0.000002088 0.000000417 11 6 0.000000286 0.000002107 -0.000000273 12 6 -0.000000805 0.000002567 -0.000000363 13 6 0.000000050 0.000002070 -0.000000268 14 6 0.000000202 0.000001014 -0.000000159 15 6 -0.000000586 0.000000301 0.000000069 16 6 -0.000000173 -0.000000701 0.000000169 17 6 -0.000000812 -0.000001453 0.000000321 18 6 -0.000001990 -0.000001007 0.000000224 19 6 -0.000002120 -0.000000424 0.000000208 20 6 -0.000001395 0.000000471 -0.000000019 21 6 -0.000000159 0.000000709 -0.000000218 22 6 0.000000557 -0.000000095 -0.000000030 23 6 0.000001721 -0.000000990 0.000000047 24 6 0.000000832 -0.000000677 0.000000064 25 6 0.000000644 -0.000000980 0.000000109 26 6 0.000001290 -0.000001529 0.000000218 27 6 0.000001054 -0.000001670 0.000000255 28 6 0.000000139 -0.000001511 0.000000349 29 6 -0.000000521 -0.000001160 0.000000331 30 6 -0.000000250 -0.000000766 0.000000174 31 6 0.000000049 -0.000001965 0.000000054 32 1 0.000000656 0.000001775 -0.000000302 33 1 -0.000001398 0.000002875 -0.000000401 34 1 0.000000532 -0.000000853 0.000000140 35 1 -0.000002300 -0.000001786 0.000000432 36 1 -0.000000622 0.000001009 -0.000000159 37 1 0.000002274 -0.000001349 0.000000072 38 1 0.000001992 -0.000001588 0.000000125 39 1 0.000001594 -0.000002109 0.000000218 40 1 -0.000001206 -0.000001001 0.000000208 41 1 -0.000000780 -0.000000482 0.000000129 42 1 -0.000000682 0.000002280 -0.000000362 43 1 0.000000594 0.000002525 -0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002875 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 0.000000238 RMS 0.000000069 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= -4.00D-11 DEPred=-6.72D-12 R= 5.96D+00 Trust test= 5.96D+00 RLast= 3.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-9.35567470D-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= 2.24700271D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60287 -0.00000 0.00000 0.00000 0.00000 2.60287 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 -0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 -0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 -0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 -0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 -0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 -0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 -0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 -0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04093 -0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 -0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55227 A2 1.87132 0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 -0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 -0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 -0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 -0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10532 0.00000 0.00000 -0.00000 -0.00000 2.10532 A26 2.03695 -0.00000 0.00000 0.00000 0.00000 2.03695 A27 2.14564 0.00000 0.00000 -0.00000 -0.00000 2.14564 A28 1.94359 0.00000 0.00000 -0.00000 -0.00000 1.94359 A29 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07749 A30 2.10554 0.00000 0.00000 0.00000 0.00000 2.10555 A31 2.10126 0.00000 0.00000 0.00000 0.00000 2.10126 A32 2.08428 -0.00000 0.00000 -0.00000 -0.00000 2.08428 A33 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11204 0.00000 0.00000 0.00000 0.00000 2.11204 A35 2.07474 0.00000 0.00000 -0.00000 -0.00000 2.07474 A36 2.07906 -0.00000 0.00000 0.00000 0.00000 2.07906 A37 2.00525 -0.00000 0.00000 -0.00000 -0.00000 2.00525 A38 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 A39 2.18534 0.00000 0.00000 0.00000 0.00000 2.18534 A40 2.17335 0.00000 0.00000 0.00001 0.00001 2.17335 A41 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 A42 2.13774 0.00000 0.00000 0.00000 0.00000 2.13774 A43 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 A44 2.18258 -0.00000 0.00000 -0.00000 -0.00000 2.18258 A45 2.03519 0.00000 0.00000 0.00000 0.00000 2.03519 A46 2.13598 -0.00000 0.00000 -0.00000 -0.00000 2.13598 A47 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A48 1.94494 0.00000 0.00000 0.00000 0.00000 1.94494 A49 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A50 2.19265 -0.00000 0.00000 -0.00000 -0.00000 2.19265 A51 2.09703 0.00000 0.00000 0.00000 0.00000 2.09703 A52 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A53 2.10199 -0.00000 0.00000 -0.00000 -0.00000 2.10199 A54 2.24822 -0.00000 0.00000 0.00000 0.00000 2.24822 A55 1.99592 -0.00000 0.00000 -0.00000 -0.00000 1.99592 A56 2.07780 -0.00000 0.00000 -0.00000 -0.00000 2.07780 A57 2.20944 0.00000 0.00000 0.00000 0.00000 2.20944 A58 2.11776 -0.00000 0.00000 0.00000 0.00000 2.11776 A59 2.08670 0.00000 0.00000 0.00000 0.00000 2.08670 A60 2.07872 -0.00000 0.00000 -0.00000 -0.00000 2.07872 A61 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A62 2.09928 -0.00000 0.00000 0.00000 0.00000 2.09928 A63 2.07689 0.00000 0.00000 -0.00000 -0.00000 2.07689 A64 2.08816 0.00000 0.00000 0.00000 0.00000 2.08816 A65 2.10397 -0.00000 0.00000 -0.00000 -0.00000 2.10397 A66 2.09104 0.00000 0.00000 -0.00000 -0.00000 2.09104 A67 2.09768 0.00000 0.00000 -0.00000 -0.00000 2.09768 A68 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A69 2.09393 -0.00000 0.00000 0.00000 0.00000 2.09393 A70 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A71 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A72 2.10341 -0.00000 0.00000 -0.00000 -0.00000 2.10341 A73 2.10547 -0.00000 0.00000 0.00000 0.00000 2.10547 A74 2.07582 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A75 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A76 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 A77 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14170 D1 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D2 3.14040 0.00000 0.00000 0.00001 0.00001 3.14041 D3 -0.01220 -0.00000 0.00000 0.00000 0.00000 -0.01220 D4 3.12468 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0.00001 1.19653 D23 2.27397 -0.00000 0.00000 0.00001 0.00001 2.27398 D24 0.12417 0.00000 0.00000 0.00001 0.00001 0.12419 D25 -1.95423 -0.00000 0.00000 0.00001 0.00001 -1.95422 D26 -0.00626 -0.00000 0.00000 -0.00000 -0.00000 -0.00626 D27 -3.13653 -0.00000 0.00000 -0.00001 -0.00001 -3.13653 D28 -0.00356 0.00000 0.00000 0.00000 0.00000 -0.00356 D29 -3.13754 0.00000 0.00000 0.00000 0.00000 -3.13754 D30 1.19150 0.00000 0.00000 -0.00000 -0.00000 1.19150 D31 -1.32025 0.00000 0.00000 -0.00000 -0.00000 -1.32026 D32 -2.62308 0.00000 0.00000 -0.00000 -0.00000 -2.62308 D33 -2.98486 -0.00000 0.00000 -0.00000 -0.00000 -2.98486 D34 0.78657 -0.00000 0.00000 -0.00001 -0.00001 0.78657 D35 -0.51626 -0.00000 0.00000 -0.00000 -0.00000 -0.51626 D36 -0.88075 0.00000 0.00000 -0.00000 -0.00000 -0.88075 D37 2.89068 0.00000 0.00000 -0.00001 -0.00001 2.89068 D38 1.58785 0.00000 0.00000 -0.00000 -0.00000 1.58785 D39 -0.04510 0.00000 0.00000 0.00000 0.00000 -0.04509 D40 -2.56303 0.00000 0.00000 0.00000 0.00000 -2.56302 D41 2.45539 0.00000 0.00000 0.00001 0.00001 2.45540 D42 -0.06254 0.00000 0.00000 0.00001 0.00001 -0.06253 D43 0.07343 -0.00000 0.00000 -0.00000 -0.00000 0.07342 D44 2.66170 -0.00000 0.00000 -0.00000 -0.00000 2.66169 D45 -2.38733 -0.00000 0.00000 -0.00000 -0.00000 -2.38733 D46 0.20094 -0.00000 0.00000 -0.00000 -0.00000 0.20094 D47 -2.88943 -0.00000 0.00000 -0.00000 -0.00000 -2.88943 D48 0.26671 -0.00000 0.00000 -0.00000 -0.00000 0.26670 D49 -0.30208 -0.00000 0.00000 -0.00000 -0.00000 -0.30208 D50 2.85406 -0.00000 0.00000 -0.00000 -0.00000 2.85406 D51 2.27139 0.00000 0.00000 -0.00000 -0.00000 2.27139 D52 -0.85566 0.00000 0.00000 -0.00000 -0.00000 -0.85566 D53 0.10088 0.00000 0.00000 0.00001 0.00001 0.10088 D54 3.08463 -0.00000 0.00000 0.00000 0.00000 3.08463 D55 -2.44612 0.00000 0.00000 0.00001 0.00001 -2.44611 D56 0.53763 -0.00000 0.00000 0.00000 0.00000 0.53763 D57 1.27398 0.00000 0.00000 0.00001 0.00001 1.27399 D58 -2.02545 -0.00000 0.00000 0.00000 0.00000 -2.02545 D59 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0.00000 0.00000 1.17346 D78 -1.98084 -0.00000 0.00000 0.00001 0.00001 -1.98083 D79 -2.75551 -0.00000 0.00000 0.00000 0.00000 -2.75551 D80 0.37338 -0.00000 0.00000 0.00001 0.00001 0.37339 D81 0.01167 0.00000 0.00000 -0.00000 -0.00000 0.01167 D82 -3.13821 -0.00000 0.00000 -0.00000 -0.00000 -3.13821 D83 -3.12471 0.00000 0.00000 -0.00001 -0.00001 -3.12472 D84 0.00859 -0.00000 0.00000 -0.00000 -0.00000 0.00859 D85 -3.00731 -0.00000 0.00000 -0.00006 -0.00006 -3.00737 D86 0.13498 -0.00000 0.00000 -0.00006 -0.00006 0.13492 D87 0.14292 -0.00000 0.00000 -0.00006 -0.00006 0.14286 D88 -2.99797 -0.00000 0.00000 -0.00006 -0.00006 -2.99803 D89 -3.13341 0.00000 0.00000 -0.00000 -0.00000 -3.13341 D90 0.01837 -0.00000 0.00000 -0.00001 -0.00001 0.01836 D91 0.00748 0.00000 0.00000 -0.00000 -0.00000 0.00748 D92 -3.12392 -0.00000 0.00000 -0.00001 -0.00001 -3.12393 D93 3.13491 -0.00000 0.00000 0.00000 0.00000 3.13491 D94 -0.00544 -0.00000 0.00000 0.00000 0.00000 -0.00544 D95 -0.00599 0.00000 0.00000 0.00000 0.00000 -0.00599 D96 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12769 0.00000 0.00000 0.00001 0.00001 3.12770 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 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 0.000038 0.000004 NO Predicted change in Energy=-3.062019D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582901 5.331201 7.264146 2 9 0 -1.126001 7.964934 3.820248 3 9 0 3.877098 9.621364 3.832047 4 8 0 3.100064 5.639930 4.899421 5 1 0 3.275072 5.388970 3.970578 6 7 0 5.296550 7.400554 0.961286 7 7 0 4.416010 5.999743 2.488751 8 7 0 4.967715 7.072052 3.097026 9 7 0 2.037257 7.549115 8.475044 10 7 0 -0.334718 9.377317 15.478908 11 6 0 4.635375 6.244797 1.209155 12 6 0 5.483607 7.895705 2.170851 13 6 0 4.926134 7.189512 4.545745 14 6 0 3.519086 6.945282 5.055737 15 6 0 2.407034 8.020744 4.910699 16 6 0 1.047497 7.532794 4.565283 17 6 0 0.103316 8.392321 4.139278 18 6 0 0.339763 9.824195 4.264416 19 6 0 1.628869 10.191345 4.201996 20 6 0 2.656133 9.361246 4.347049 21 6 0 3.043510 7.598255 6.287087 22 6 0 2.260661 6.935967 7.350812 23 6 0 0.956801 5.544707 8.846192 24 6 0 1.298781 6.773330 9.341066 25 6 0 0.947368 7.316159 10.666788 26 6 0 0.338620 6.517205 11.643162 27 6 0 0.005177 7.042989 12.881084 28 6 0 0.283811 8.385920 13.160681 29 6 0 0.896988 9.192528 12.196451 30 6 0 1.225053 8.656929 10.959985 31 6 0 -0.058815 8.935572 14.445022 32 1 0 4.306268 5.565852 0.436135 33 1 0 5.967381 8.828046 2.423256 34 1 0 0.817139 6.480083 4.671928 35 1 0 -0.478081 10.459478 4.598625 36 1 0 3.666295 8.391687 6.688359 37 1 0 0.375623 4.764112 9.314526 38 1 0 0.129818 5.471871 11.442302 39 1 0 -0.464980 6.421843 13.635069 40 1 0 1.111071 10.231532 12.420729 41 1 0 1.700017 9.271281 10.204371 42 1 0 5.297154 8.175393 4.815664 43 1 0 5.570580 6.422140 4.984044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112252 0.000000 3 F 5.953835 5.270189 0.000000 4 O 2.826486 4.942659 4.194626 0.000000 5 H 3.703292 5.101728 4.277241 0.977936 0.000000 6 N 7.602595 7.052754 3.897192 4.840790 4.145923 7 N 5.592661 6.028991 3.900129 2.769929 1.967383 8 N 5.643795 6.201101 2.868570 2.964409 2.541830 9 N 2.567461 5.643247 5.407094 4.190421 5.146710 10 N 9.355781 11.770527 12.387427 11.734195 12.703510 11 C 6.842161 6.555160 4.342321 4.042414 3.195047 12 C 6.908968 6.812651 2.884154 4.267890 3.794781 13 C 4.692572 6.144588 2.742945 2.420913 2.509736 14 C 3.351290 4.913548 2.964289 1.379840 1.912909 15 C 3.667636 3.697909 2.426224 2.479656 2.926355 16 C 3.523851 2.337929 3.592549 2.812048 3.148292 17 C 4.617838 1.340022 3.980750 4.139320 4.371340 18 C 5.543534 2.408859 3.569429 5.052778 5.326688 19 C 5.744552 3.562576 2.348674 4.833859 5.081963 20 C 5.089454 4.065924 1.350424 3.788189 4.037795 21 C 2.868372 4.858453 3.288626 2.400802 3.209482 22 C 1.744174 4.999313 4.712318 2.897176 3.853338 23 C 1.714776 5.954466 7.091468 4.492176 5.400948 24 C 2.544417 6.146456 6.716272 4.925183 5.887641 25 C 3.990229 7.182957 7.785305 6.380154 7.346529 26 C 4.704320 8.089438 9.119767 7.339838 8.292419 27 C 6.080249 9.177597 10.174717 8.674897 9.634579 28 C 6.766688 9.455606 10.072807 9.149872 10.118663 29 C 6.301425 8.704036 8.889781 8.409586 9.369489 30 C 4.984752 7.548653 7.666224 7.024841 7.983354 31 C 8.200714 10.722259 11.340060 10.581034 11.550202 32 H 7.354829 6.835009 5.306937 4.623995 3.686046 33 H 7.408496 7.280976 2.642598 4.951462 4.633571 34 H 2.936991 2.589581 4.465019 2.443227 2.779182 35 H 6.136112 2.692289 4.500850 6.010128 6.339609 36 H 3.746817 5.601275 3.116900 3.330628 4.068870 37 H 2.446052 6.533546 8.118548 5.261444 6.111876 38 H 4.425859 8.117151 9.443325 7.187482 8.107167 39 H 6.780264 9.957348 11.188826 9.467443 10.414279 40 H 7.129251 9.171163 9.043709 9.033768 9.976891 41 H 4.917608 7.102812 6.743053 6.579463 7.510879 42 H 5.280168 6.503235 2.252753 3.356008 3.545016 43 H 4.721292 6.969851 3.798686 2.592771 2.713652 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191558 6.625309 6.143147 0.000000 10 N 15.696500 14.238034 13.665323 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825894 15.431798 12 C 1.320307 2.198975 1.342515 7.193073 14.599742 13 C 3.609721 2.430432 1.454067 4.890227 12.328712 14 C 4.486778 2.878877 2.439497 3.775195 11.375812 15 C 4.932727 3.739821 3.278187 3.614378 11.002025 16 C 5.573216 4.243714 4.211434 4.033128 11.154371 17 C 6.168704 5.200768 5.147016 4.821825 11.390756 18 C 6.430742 5.864743 5.509540 5.078077 11.243641 19 C 5.634057 5.317225 4.700940 5.040546 11.475499 20 C 4.720117 4.224943 3.485166 4.550513 11.526653 21 C 5.786141 4.343541 3.762439 2.408758 9.953244 22 C 7.089323 5.400156 5.043943 1.299907 8.874803 23 C 9.189631 7.251913 7.174477 2.307117 7.768517 24 C 9.305712 7.567679 7.248334 1.377382 6.864560 25 C 10.635754 8.980240 8.574618 2.458834 5.389678 26 C 11.809481 10.034745 9.735133 3.739943 4.831830 27 C 13.046381 11.337742 10.970662 4.878391 3.509032 28 C 13.225873 11.690124 11.177761 5.072475 2.596079 29 C 12.198206 10.808183 10.191505 4.224913 3.510808 30 C 10.868742 9.434228 8.851299 2.839342 4.834513 31 C 14.589289 13.099449 12.550527 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585208 16.197254 33 H 2.150605 3.226506 2.129979 7.328416 14.507523 34 H 5.889079 4.236609 4.478619 4.134635 11.247736 35 H 7.478877 6.949311 6.586816 5.461114 10.934907 36 H 6.036509 4.890826 4.041387 2.560456 9.708415 37 H 10.047038 8.027622 8.066673 3.349925 7.732132 38 H 11.843421 9.940632 9.778009 4.093639 5.635823 39 H 13.956284 12.175493 11.873807 5.844466 3.485905 40 H 12.524036 11.290476 10.572959 4.860207 3.488904 41 H 10.093032 8.809675 8.125812 2.463769 5.654391 42 H 3.931488 3.305206 2.068721 4.940670 12.118886 43 H 4.149092 2.781715 2.084867 5.093282 12.399508 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066076 3.617349 1.516418 0.000000 15 C 4.671286 4.121614 2.677686 1.553806 0.000000 16 C 5.078918 5.054116 3.893848 2.587367 1.485177 17 C 5.808359 5.750553 4.987138 3.821165 2.457698 18 C 6.371734 5.878879 5.296745 4.361471 2.818462 19 C 5.794084 4.924888 4.472262 3.852106 2.412325 20 C 4.845207 3.857235 3.147827 2.661542 1.475363 21 C 5.491018 4.794366 2.596848 1.472674 1.574180 22 C 6.620947 6.175798 3.877814 2.617459 2.674382 23 C 8.505667 8.401151 6.079049 4.784816 4.870528 24 C 8.805690 8.377617 6.027106 4.829427 4.734176 25 C 10.207646 9.648537 7.301629 6.183460 5.979935 26 C 11.287374 10.867190 8.477654 7.327536 7.201738 27 C 12.582121 12.060241 9.680660 8.578646 8.381645 28 C 12.898042 12.167767 9.858990 8.844917 8.526643 29 C 11.974361 11.100967 8.875776 7.931917 7.532297 30 C 10.607892 9.796103 7.549424 6.561438 6.196425 31 C 14.299086 13.507592 11.220256 10.243110 9.890432 32 H 1.080202 3.134259 4.461994 4.884998 5.445668 33 H 3.149834 1.080281 2.876447 4.058190 4.417598 34 H 5.159950 5.480446 4.171697 2.768436 2.226750 35 H 7.443082 6.928834 6.316725 5.341897 3.790607 36 H 5.964054 4.894538 2.761017 2.186141 2.209845 37 H 9.275503 9.323651 7.023603 5.725046 5.841745 38 H 11.207799 10.977150 8.574231 7.378773 7.371859 39 H 13.433105 12.999471 10.595718 9.473738 9.323067 40 H 12.410244 11.385743 9.264123 8.416714 7.935216 41 H 9.934276 8.985834 6.838249 5.935294 5.485133 42 H 4.143918 2.666088 1.087416 2.175393 2.895815 43 H 3.893051 3.176950 1.093744 2.118359 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745518 2.359605 1.341824 0.000000 20 C 2.445112 2.738404 2.363624 1.328674 0.000000 21 C 2.636847 3.726710 4.044286 3.615650 2.649895 22 C 3.096311 4.133891 4.643011 4.572930 3.880846 23 C 4.720899 5.567080 6.299795 6.603899 6.139705 24 C 4.842317 5.577532 5.999989 6.180763 5.786183 25 C 6.106170 6.669253 6.902883 7.108071 6.858670 26 C 7.185422 7.738198 8.085918 8.398512 8.166559 27 C 8.395170 8.845875 9.060575 9.374172 9.232098 28 C 8.671326 9.023211 9.011953 9.237249 9.179285 29 C 7.811024 8.135618 7.976633 8.089783 8.045878 30 C 6.495185 6.917396 6.853969 6.941752 6.802571 31 C 10.039968 10.321326 10.227084 10.456808 10.465237 32 H 5.615898 6.274312 6.965801 6.537993 5.694138 33 H 5.520074 6.125507 6.004354 4.883153 3.866477 34 H 1.082884 2.109481 3.402505 3.827951 3.433445 35 H 3.300603 2.195942 1.088185 2.160659 3.330570 36 H 3.478974 4.380941 4.358142 3.684003 2.728041 37 H 5.538260 6.326235 7.149080 7.560652 7.142142 38 H 7.237605 7.865360 8.396955 8.771695 8.476562 39 H 9.261901 9.714720 10.001637 10.371895 10.229796 40 H 8.306338 8.542874 8.202821 8.235126 8.266130 41 H 5.936955 6.333039 6.118748 6.072898 5.935526 42 H 4.305254 5.242186 5.253394 4.230481 2.932719 43 H 4.676237 5.872496 6.281185 5.509591 4.187852 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888500 2.423183 0.000000 24 C 3.612668 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096937 4.721638 3.025052 2.507420 1.400788 27 C 7.281524 5.973489 4.408037 3.778605 2.421870 28 C 7.448667 6.305939 5.209628 4.268497 2.793600 29 C 6.486127 5.516510 4.953223 3.763932 2.421399 30 C 5.124798 4.130415 3.771738 2.484810 1.400264 31 C 8.829765 7.726979 6.623922 5.706902 4.232016 32 H 6.321302 7.339924 9.052537 9.476327 10.909263 33 H 4.999059 6.449849 8.782957 8.594985 9.769450 34 H 2.969137 3.077012 4.280060 4.703065 6.054281 35 H 4.841394 5.243126 6.652494 6.263838 6.981043 36 H 1.085548 2.129266 4.483625 3.906540 4.937329 37 H 4.931063 3.482312 1.080016 2.211309 2.944223 38 H 6.291848 4.839871 2.725618 2.734129 2.161298 39 H 8.227168 6.869157 5.071900 4.655412 3.406644 40 H 6.949103 6.155190 5.896393 4.634514 3.406246 41 H 4.466442 3.729720 4.035390 2.673208 2.145416 42 H 2.752651 4.145292 6.481075 6.199357 7.341293 43 H 3.076890 4.101363 6.080545 6.111893 7.380172 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722482 2.455987 1.438417 2.456758 3.724438 32 H 11.926640 13.249833 13.639904 12.770317 11.392983 33 H 11.046701 12.169654 12.156921 11.016218 9.767021 34 H 6.987736 8.268397 8.716397 7.998886 6.666687 35 H 8.113816 8.972461 8.842450 7.824508 6.827646 36 H 6.255971 7.319332 7.302888 6.216871 4.927150 37 H 2.915004 4.248629 5.283827 5.309255 4.310812 38 H 1.084743 2.134020 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599499 9.712794 9.737415 8.652864 7.386919 43 H 8.469138 9.681033 9.932962 9.029747 7.719441 31 32 33 34 35 31 C 0.000000 32 H 15.055161 0.000000 33 H 13.448028 4.165316 0.000000 34 H 10.114845 5.563432 6.090521 0.000000 35 H 9.972442 8.010236 6.995553 4.185517 0.000000 36 H 8.621953 6.890952 4.865851 3.979688 5.081201 37 H 6.626599 9.742617 9.760785 4.969226 7.443502 38 H 4.587934 11.772309 11.255409 6.879452 8.490093 39 H 2.672045 14.060916 13.147997 9.054563 9.897474 40 H 2.673183 13.251729 11.202811 8.614156 7.985153 41 H 4.603185 10.767598 8.885528 6.259248 6.130278 42 H 11.044855 5.193441 2.568808 4.792210 6.214297 43 H 11.292366 4.797415 3.536025 4.764029 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605450 2.255831 0.000000 39 H 8.318924 4.703379 2.462612 0.000000 40 H 6.540203 6.331040 4.957273 4.297940 0.000000 41 H 4.123382 4.781257 4.293427 4.957438 2.486198 42 H 2.492684 7.489865 8.827385 10.679843 8.921212 43 H 3.226469 6.963455 8.497882 10.548375 9.471165 41 42 43 41 H 0.000000 42 H 6.571038 0.000000 43 H 7.095821 1.782416 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): 0.3255879 0.0636695 0.0617263 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 2864.6325777585 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000063 -0.000046 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2113. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 3428 2590. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2113. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1795 1303. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 4 cycles NFock= 4 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 0.000001647 -0.000000376 0.000000167 2 9 -0.000000583 -0.000002196 0.000000395 3 9 -0.000001676 0.000001370 -0.000000106 4 8 0.000001070 0.000000850 0.000000029 5 1 0.000001290 0.000000905 -0.000000415 6 7 -0.000000694 0.000002478 -0.000000187 7 7 0.000000534 0.000001734 -0.000000504 8 7 0.000000059 0.000002355 -0.000000259 9 7 0.000000220 -0.000000257 -0.000000085 10 7 -0.000000183 -0.000002123 0.000000271 11 6 0.000000339 0.000001773 -0.000000422 12 6 -0.000000689 0.000002528 -0.000000431 13 6 -0.000000073 0.000002030 -0.000000419 14 6 0.000000299 0.000001060 -0.000000208 15 6 -0.000000536 0.000000164 -0.000000168 16 6 -0.000000272 -0.000000684 0.000000075 17 6 -0.000000945 -0.000001208 0.000000265 18 6 -0.000001774 -0.000001542 0.000000407 19 6 -0.000002186 0.000000015 0.000000085 20 6 -0.000001786 0.000000325 0.000000063 21 6 -0.000000003 0.000000560 0.000000078 22 6 0.000000438 0.000000182 -0.000000116 23 6 0.000001625 -0.000000879 0.000000059 24 6 0.000000811 -0.000000820 0.000000134 25 6 0.000000640 -0.000001052 0.000000157 26 6 0.000001316 -0.000001420 0.000000189 27 6 0.000001140 -0.000001745 0.000000212 28 6 0.000000210 -0.000001635 0.000000146 29 6 -0.000000534 -0.000001121 0.000000149 30 6 -0.000000309 -0.000000811 0.000000159 31 6 -0.000000209 -0.000001816 0.000000530 32 1 0.000000692 0.000001768 -0.000000379 33 1 -0.000001420 0.000002859 -0.000000407 34 1 0.000000516 -0.000000887 0.000000094 35 1 -0.000002327 -0.000001749 0.000000406 36 1 -0.000000557 0.000001156 -0.000000137 37 1 0.000002280 -0.000001381 0.000000161 38 1 0.000002062 -0.000001672 0.000000165 39 1 0.000001634 -0.000002149 0.000000285 40 1 -0.000001232 -0.000000922 0.000000229 41 1 -0.000000815 -0.000000434 0.000000101 42 1 -0.000000619 0.000002322 -0.000000334 43 1 0.000000602 0.000002443 -0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002859 RMS 0.000001105 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 0.000000072 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 DE= 4.32D-11 DEPred=-3.06D-11 R=-1.41D+00 Trust test=-1.41D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-7.88982871D-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= 2.24700279D-03 Quartic linear search produced a step of -0.82732. Iteration 1 RMS(Cart)= 0.00003472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 -0.00000 0.00000 0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60752 -0.00000 -0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 0.00000 2.55942 R8 2.49502 -0.00000 -0.00000 0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 -0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 -0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 -0.00000 0.00000 0.00000 2.45647 R14 2.60287 0.00000 -0.00000 -0.00000 -0.00000 2.60287 R15 2.18766 -0.00000 -0.00000 0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 -0.00000 0.00000 2.04129 R17 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 0.00000 0.00000 -0.00000 0.00000 2.86562 R19 2.05492 0.00000 -0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 -0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 0.00000 -0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 0.00000 -0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 0.00000 -0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 -0.00000 0.00000 2.97477 R26 2.54359 -0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 -0.00000 -0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 -0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 -0.00000 0.00000 2.05637 R31 2.51083 0.00000 0.00000 -0.00000 0.00000 2.51083 R32 2.79206 0.00000 -0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 -0.00000 0.00000 2.05139 R34 2.58511 -0.00000 -0.00000 0.00000 -0.00000 2.58511 R35 2.04093 0.00000 0.00000 -0.00000 0.00000 2.04093 R36 2.78739 -0.00000 -0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 -0.00000 0.00000 -0.00000 2.64711 R38 2.64612 0.00000 -0.00000 0.00000 -0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 -0.00000 0.00000 2.04987 R41 2.64513 -0.00000 -0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 -0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 -0.00000 0.00000 2.71821 R45 2.62076 -0.00000 -0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 0.00000 0.00000 -0.00000 0.00000 2.04899 R47 2.04752 0.00000 0.00000 -0.00000 0.00000 2.04752 A1 1.55227 0.00000 0.00000 -0.00000 0.00000 1.55228 A2 1.87132 -0.00000 -0.00000 0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 -0.00000 0.00000 1.79418 A4 1.79374 0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 -0.00000 -0.00000 0.00000 0.00000 1.91066 A6 2.09573 0.00000 -0.00000 -0.00000 -0.00000 2.09573 A7 2.27677 0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 -0.00000 -0.00000 0.00000 -0.00000 2.00048 A10 2.15810 0.00000 -0.00000 0.00000 -0.00000 2.15810 A11 2.12460 0.00000 0.00000 -0.00000 0.00000 2.12460 A12 1.92569 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 -0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90258 -0.00000 -0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 -0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 -0.00000 -0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 0.00000 -0.00000 0.00000 -0.00000 1.91302 A21 1.97799 -0.00000 -0.00000 0.00000 -0.00000 1.97799 A22 2.01182 0.00000 -0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 0.00000 -0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10532 -0.00000 0.00000 0.00000 0.00000 2.10533 A26 2.03695 0.00000 -0.00000 -0.00000 -0.00000 2.03695 A27 2.14564 -0.00000 0.00000 -0.00000 -0.00000 2.14564 A28 1.94359 -0.00000 0.00000 0.00000 0.00000 1.94359 A29 2.07749 0.00000 0.00000 0.00000 0.00000 2.07750 A30 2.10555 -0.00000 -0.00000 0.00000 -0.00000 2.10555 A31 2.10126 -0.00000 -0.00000 0.00000 -0.00000 2.10126 A32 2.08428 0.00000 0.00000 -0.00000 0.00000 2.08428 A33 2.09755 0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11204 0.00000 -0.00000 -0.00000 -0.00000 2.11203 A35 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A36 2.07906 0.00000 -0.00000 0.00000 -0.00000 2.07906 A37 2.00525 0.00000 0.00000 -0.00000 0.00000 2.00525 A38 2.06947 -0.00000 -0.00000 0.00000 -0.00000 2.06947 A39 2.18534 -0.00000 -0.00000 -0.00000 -0.00000 2.18534 A40 2.17335 -0.00000 -0.00000 0.00000 -0.00000 2.17335 A41 2.06390 -0.00000 -0.00000 -0.00000 -0.00000 2.06390 A42 2.13774 -0.00000 -0.00000 -0.00000 -0.00000 2.13774 A43 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 A44 2.18258 0.00000 0.00000 -0.00000 0.00000 2.18258 A45 2.03519 -0.00000 -0.00000 -0.00000 -0.00000 2.03519 A46 2.13598 0.00000 0.00000 -0.00000 0.00000 2.13598 A47 1.93799 -0.00000 -0.00000 0.00000 -0.00000 1.93799 A48 1.94494 -0.00000 -0.00000 0.00000 -0.00000 1.94494 A49 1.99344 -0.00000 -0.00000 0.00000 -0.00000 1.99344 A50 2.19265 0.00000 0.00000 -0.00000 0.00000 2.19265 A51 2.09703 -0.00000 -0.00000 0.00000 -0.00000 2.09703 A52 1.93297 -0.00000 -0.00000 -0.00000 -0.00000 1.93297 A53 2.10199 0.00000 0.00000 0.00000 0.00000 2.10199 A54 2.24822 0.00000 -0.00000 0.00000 -0.00000 2.24822 A55 1.99592 -0.00000 0.00000 0.00000 0.00000 1.99592 A56 2.07780 -0.00000 0.00000 0.00000 0.00000 2.07780 A57 2.20944 0.00000 -0.00000 -0.00000 -0.00000 2.20944 A58 2.11776 0.00000 -0.00000 -0.00000 -0.00000 2.11776 A59 2.08670 -0.00000 -0.00000 0.00000 -0.00000 2.08670 A60 2.07872 0.00000 0.00000 0.00000 0.00000 2.07872 A61 2.10697 -0.00000 -0.00000 -0.00000 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-0.00001 -0.00001 -0.14305 D76 2.98585 -0.00000 -0.00001 -0.00001 -0.00001 2.98584 D77 1.17346 0.00000 -0.00000 -0.00001 -0.00001 1.17345 D78 -1.98083 -0.00000 -0.00001 -0.00001 -0.00001 -1.98084 D79 -2.75551 0.00000 -0.00000 -0.00001 -0.00001 -2.75552 D80 0.37339 -0.00000 -0.00001 -0.00001 -0.00001 0.37338 D81 0.01167 -0.00000 0.00000 0.00000 0.00000 0.01168 D82 -3.13821 0.00000 0.00000 -0.00000 -0.00000 -3.13821 D83 -3.12472 -0.00000 0.00000 0.00000 0.00001 -3.12471 D84 0.00859 0.00000 0.00000 0.00000 0.00000 0.00859 D85 -3.00737 0.00000 0.00005 0.00001 0.00006 -3.00731 D86 0.13492 0.00000 0.00005 0.00001 0.00006 0.13499 D87 0.14286 0.00000 0.00005 0.00001 0.00007 0.14292 D88 -2.99803 0.00000 0.00005 0.00001 0.00007 -2.99797 D89 -3.13341 -0.00000 0.00000 0.00000 0.00000 -3.13341 D90 0.01836 0.00000 0.00001 0.00000 0.00001 0.01837 D91 0.00748 -0.00000 0.00000 0.00000 0.00000 0.00749 D92 -3.12393 0.00000 0.00001 0.00000 0.00001 -3.12392 D93 3.13491 0.00000 -0.00000 -0.00000 -0.00000 3.13491 D94 -0.00544 0.00000 -0.00000 -0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 -0.00000 -0.00000 -0.00000 -0.00599 D96 3.13684 0.00000 -0.00000 -0.00000 -0.00000 3.13683 D97 -0.00384 0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 -0.00000 0.00000 -3.14051 D99 3.12770 -0.00000 -0.00001 -0.00000 -0.00001 3.12769 D100 -0.00897 -0.00000 -0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 -0.00000 0.00000 -0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14006 D103 3.13534 -0.00000 -0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 -0.00000 -0.00000 -0.00000 -0.00336 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 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 0.000035 0.000004 NO Predicted change in Energy=-1.436704D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582860 5.331216 7.264134 2 9 0 -1.125989 7.964956 3.820212 3 9 0 3.877120 9.621367 3.832072 4 8 0 3.100049 5.639932 4.899420 5 1 0 3.275067 5.388968 3.970579 6 7 0 5.296546 7.400550 0.961294 7 7 0 4.416022 5.999728 2.488758 8 7 0 4.967716 7.072042 3.097033 9 7 0 2.037254 7.549114 8.475046 10 7 0 -0.334696 9.377303 15.478923 11 6 0 4.635384 6.244785 1.209162 12 6 0 5.483599 7.895701 2.170859 13 6 0 4.926132 7.189499 4.545752 14 6 0 3.519080 6.945280 5.055739 15 6 0 2.407035 8.020750 4.910696 16 6 0 1.047498 7.532806 4.565269 17 6 0 0.103326 8.392338 4.139253 18 6 0 0.339779 9.824210 4.264393 19 6 0 1.628888 10.191357 4.201986 20 6 0 2.656145 9.361251 4.347053 21 6 0 3.043502 7.598255 6.287087 22 6 0 2.260645 6.935971 7.350809 23 6 0 0.956765 5.544721 8.846182 24 6 0 1.298768 6.773334 9.341064 25 6 0 0.947365 7.316159 10.666790 26 6 0 0.338674 6.517187 11.643185 27 6 0 0.005236 7.042967 12.881110 28 6 0 0.283821 8.385912 13.160689 29 6 0 0.896943 9.192538 12.196439 30 6 0 1.225002 8.656943 10.959971 31 6 0 -0.058799 8.935560 14.445034 32 1 0 4.306285 5.565837 0.436141 33 1 0 5.967363 8.828048 2.423264 34 1 0 0.817134 6.480097 4.671913 35 1 0 -0.478066 10.459497 4.598590 36 1 0 3.666290 8.391683 6.688362 37 1 0 0.375571 4.764134 9.314511 38 1 0 0.129917 5.471841 11.442339 39 1 0 -0.464876 6.421808 13.635112 40 1 0 1.110988 10.231552 12.420705 41 1 0 1.699924 9.271308 10.204341 42 1 0 5.297162 8.175375 4.815675 43 1 0 5.570569 6.422120 4.984051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112246 0.000000 3 F 5.953828 5.270193 0.000000 4 O 2.826489 4.942654 4.194627 0.000000 5 H 3.703296 5.101728 4.277248 0.977936 0.000000 6 N 7.602591 7.052725 3.897200 4.840786 4.145918 7 N 5.592668 6.028995 3.900151 2.769933 1.967385 8 N 5.643798 6.201091 2.868578 2.964408 2.541827 9 N 2.567461 5.643272 5.407083 4.190420 5.146711 10 N 9.355780 11.770574 12.387417 11.734194 12.703511 11 C 6.842163 6.555151 4.342341 4.042413 3.195045 12 C 6.908965 6.812622 2.884151 4.267885 3.794775 13 C 4.692578 6.144584 2.742945 2.420913 2.509732 14 C 3.351292 4.913547 2.964286 1.379839 1.912909 15 C 3.667632 3.697909 2.426222 2.479655 2.926359 16 C 3.523845 2.337929 3.592551 2.812044 3.148295 17 C 4.617831 1.340022 3.980752 4.139316 4.371341 18 C 5.543527 2.408858 3.569429 5.052775 5.326689 19 C 5.744549 3.562578 2.348675 4.833860 5.081968 20 C 5.089448 4.065924 1.350424 3.788189 4.037800 21 C 2.868372 4.858457 3.288617 2.400801 3.209483 22 C 1.744174 4.999322 4.712309 2.897176 3.853339 23 C 1.714776 5.954476 7.091460 4.492178 5.400952 24 C 2.544417 6.146481 6.716262 4.925182 5.887643 25 C 3.990229 7.182992 7.785295 6.380153 7.346530 26 C 4.704319 8.089511 9.119760 7.339833 8.292416 27 C 6.080248 9.177669 10.174710 8.674892 9.634577 28 C 6.766686 9.455648 10.072798 9.149870 10.118663 29 C 6.301423 8.704045 8.889769 8.409589 9.369493 30 C 4.984750 7.548653 7.666211 7.024844 7.983359 31 C 8.200712 10.722305 11.340051 10.581032 11.550203 32 H 7.354833 6.835006 5.306962 4.623997 3.686047 33 H 7.408489 7.280936 2.642576 4.951456 4.633564 34 H 2.936983 2.589581 4.465023 2.443223 2.779185 35 H 6.136107 2.692287 4.500850 6.010126 6.339611 36 H 3.746819 5.601279 3.116884 3.330627 4.068869 37 H 2.446053 6.533549 8.118540 5.261448 6.111882 38 H 4.425858 8.117251 9.443319 7.187471 8.107159 39 H 6.780264 9.957441 11.188820 9.467435 10.414274 40 H 7.129249 9.171151 9.043695 9.033774 9.976897 41 H 4.917606 7.102777 6.743036 6.579471 7.510887 42 H 5.280173 6.503237 2.252750 3.356008 3.545013 43 H 4.721299 6.969846 3.798685 2.592768 2.713642 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191553 6.625314 6.143145 0.000000 10 N 15.696497 14.238038 13.665321 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431800 12 C 1.320307 2.198976 1.342515 7.193066 14.599736 13 C 3.609721 2.430431 1.454067 4.890225 12.328708 14 C 4.486774 2.878883 2.439497 3.775194 11.375812 15 C 4.932718 3.739832 3.278187 3.614384 11.002034 16 C 5.573199 4.243723 4.211429 4.033143 11.154392 17 C 6.168679 5.200775 5.147008 4.821847 11.390792 18 C 6.430718 5.864751 5.509533 5.078099 11.243680 19 C 5.634040 5.317239 4.700938 5.040561 11.475524 20 C 4.720110 4.224958 3.485167 4.550516 11.526661 21 C 5.786136 4.343548 3.762439 2.408758 9.953245 22 C 7.089319 5.400162 5.043943 1.299907 8.874803 23 C 9.189628 7.251919 7.174479 2.307117 7.768514 24 C 9.305707 7.567684 7.248333 1.377382 6.864559 25 C 10.635749 8.980245 8.574616 2.458834 5.389677 26 C 11.809472 10.034743 9.735122 3.739940 4.831830 27 C 13.046373 11.337741 10.970653 4.878389 3.509033 28 C 13.225869 11.690128 11.177759 5.072475 2.596079 29 C 12.198206 10.808193 10.191511 4.224916 3.510808 30 C 10.868741 9.434239 8.851306 2.839346 4.834512 31 C 14.589285 13.099454 12.550525 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585213 16.197261 33 H 2.150605 3.226506 2.129980 7.328404 14.507511 34 H 5.889063 4.236617 4.478614 4.134648 11.247754 35 H 7.478852 6.949319 6.586810 5.461143 10.934960 36 H 6.036505 4.890831 4.041387 2.560454 9.708414 37 H 10.047035 8.027630 8.066676 3.349926 7.732127 38 H 11.843407 9.940623 9.777989 4.093632 5.635824 39 H 13.956274 12.175489 11.873793 5.844463 3.485906 40 H 12.524040 11.290490 10.572971 4.860212 3.488903 41 H 10.093035 8.809691 8.125827 2.463778 5.654390 42 H 3.931489 3.305207 2.068721 4.940668 12.118882 43 H 4.149095 2.781705 2.084866 5.093278 12.399500 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539608 0.000000 14 C 4.066078 3.617342 1.516419 0.000000 15 C 4.671290 4.121601 2.677688 1.553807 0.000000 16 C 5.078916 5.054096 3.893847 2.587367 1.485176 17 C 5.808353 5.750527 4.987135 3.821164 2.457697 18 C 6.371730 5.878853 5.296744 4.361470 2.818461 19 C 5.794088 4.924867 4.472264 3.852108 2.412327 20 C 4.845216 3.857221 3.147830 2.661543 1.475362 21 C 5.491020 4.794359 2.596849 1.472674 1.574181 22 C 6.620949 6.175792 3.877815 2.617459 2.674384 23 C 8.505669 8.401147 6.079052 4.784818 4.870529 24 C 8.805692 8.377611 6.027104 4.829427 4.734180 25 C 10.207648 9.648530 7.301626 6.183459 5.979942 26 C 11.287372 10.867176 8.477637 7.327530 7.201752 27 C 12.582120 12.060228 9.680645 8.578641 8.381658 28 C 12.898044 12.167760 9.858986 8.844916 8.526651 29 C 11.974367 11.100967 8.875785 7.931921 7.532299 30 C 10.607898 9.796103 7.549435 6.561443 6.196424 31 C 14.299089 13.507585 11.220252 10.243110 9.890441 32 H 1.080202 3.134259 4.461994 4.885001 5.445676 33 H 3.149835 1.080281 2.876449 4.058180 4.417577 34 H 5.159948 5.480430 4.171695 2.768435 2.226750 35 H 7.443077 6.928808 6.316726 5.341899 3.790608 36 H 5.964055 4.894532 2.761019 2.186140 2.209844 37 H 9.275506 9.323648 7.023608 5.725049 5.841744 38 H 11.207792 10.977129 8.574202 7.378761 7.371877 39 H 13.433102 12.999454 10.595696 9.473730 9.323085 40 H 12.410253 11.385748 9.264140 8.416722 7.935214 41 H 9.934285 8.985841 6.838273 5.935304 5.485124 42 H 4.143919 2.666089 1.087416 2.175394 2.895819 43 H 3.893046 3.176957 1.093744 2.118358 3.545271 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745521 2.359607 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636849 3.726713 4.044291 3.615655 2.649893 22 C 3.096316 4.133899 4.643019 4.572936 3.880845 23 C 4.720903 5.567087 6.299801 6.603903 6.139703 24 C 4.842329 5.577553 6.000008 6.180775 5.786185 25 C 6.106187 6.669281 6.902911 7.108089 6.858674 26 C 7.185458 7.738254 8.085975 8.398549 8.166573 27 C 8.395205 8.845931 9.060632 9.374209 9.232112 28 C 8.671346 9.023244 9.011988 9.237272 9.179292 29 C 7.811027 8.135625 7.976641 8.089788 8.045876 30 C 6.495183 6.917396 6.853969 6.941751 6.802566 31 C 10.039988 10.321361 10.227122 10.456832 10.465245 32 H 5.615902 6.274313 6.965803 6.538003 5.694151 33 H 5.520046 6.125470 6.004314 4.883116 3.866450 34 H 1.082884 2.109481 3.402504 3.827954 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478975 4.380944 4.358146 3.684006 2.728037 37 H 5.538260 6.326237 7.149080 7.560652 7.142138 38 H 7.237653 7.865436 8.397028 8.771742 8.476581 39 H 9.261945 9.714791 10.001709 10.371943 10.229816 40 H 8.306331 8.542865 8.202812 8.235118 8.266123 41 H 5.936934 6.333009 6.118716 6.072874 5.935510 42 H 4.305257 5.242189 5.253400 4.230488 2.932725 43 H 4.676235 5.872494 6.281185 5.509594 4.187855 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096933 4.721635 3.025054 2.507420 1.400788 27 C 7.281521 5.973487 4.408038 3.778605 2.421870 28 C 7.448668 6.305939 5.209625 4.268496 2.793599 29 C 6.486131 5.516513 4.953219 3.763931 2.421398 30 C 5.124803 4.130417 3.771735 2.484810 1.400264 31 C 8.829765 7.726979 6.623920 5.706901 4.232015 32 H 6.321306 7.339928 9.052541 9.476331 10.909269 33 H 4.999048 6.449838 8.782949 8.594974 9.769438 34 H 2.969138 3.077017 4.280064 4.703077 6.054297 35 H 4.841402 5.243137 6.652504 6.263865 6.981081 36 H 1.085548 2.129266 4.483626 3.906538 4.937327 37 H 4.931064 3.482313 1.080016 2.211308 2.944221 38 H 6.291839 4.839865 2.725623 2.734128 2.161297 39 H 8.227163 6.869154 5.071902 4.655411 3.406643 40 H 6.949110 6.155194 5.896388 4.634514 3.406246 41 H 4.466451 3.729725 4.035385 2.673208 2.145417 42 H 2.752654 4.145294 6.481078 6.199356 7.341290 43 H 3.076892 4.101364 6.080548 6.111890 7.380166 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722482 2.455986 1.438417 2.456758 3.724438 32 H 11.926644 13.249837 13.639911 12.770324 11.392990 33 H 11.046681 12.169635 12.156909 11.016214 9.767017 34 H 6.987770 8.268429 8.716414 7.998888 6.666684 35 H 8.113889 8.972536 8.842498 7.824523 6.827650 36 H 6.255960 7.319322 7.302887 6.216878 4.927159 37 H 2.915009 4.248630 5.283823 5.309247 4.310804 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083499 42 H 8.599481 9.712779 9.737411 8.652874 7.386932 43 H 8.469110 9.681009 9.932956 9.029759 7.719457 31 32 33 34 35 31 C 0.000000 32 H 15.055167 0.000000 33 H 13.448016 4.165316 0.000000 34 H 10.114863 5.563435 6.090497 0.000000 35 H 9.972494 8.010237 6.995514 4.185516 0.000000 36 H 8.621952 6.890955 4.865841 3.979689 5.081210 37 H 6.626594 9.742622 9.760779 4.969227 7.443505 38 H 4.587935 11.772310 11.255382 6.879500 8.490187 39 H 2.672045 14.060920 13.147974 9.054605 9.897567 40 H 2.673183 13.251739 11.202813 8.614148 7.985145 41 H 4.603185 10.767607 8.885532 6.259228 6.130243 42 H 11.044852 5.193442 2.568809 4.792211 6.214305 43 H 11.292359 4.797407 3.536038 4.764025 7.282512 36 37 38 39 40 36 H 0.000000 37 H 5.557391 0.000000 38 H 6.605430 2.255848 0.000000 39 H 8.318910 4.703384 2.462614 0.000000 40 H 6.540217 6.331030 4.957273 4.297940 0.000000 41 H 4.123402 4.781247 4.293426 4.957438 2.486198 42 H 2.492687 7.489869 8.827355 10.679819 8.921232 43 H 3.226474 6.963462 8.497836 10.548338 9.471191 41 42 43 41 H 0.000000 42 H 6.571066 0.000000 43 H 7.095858 1.782416 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): 0.3255875 0.0636694 0.0617263 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 2864.6321795822 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-92193.chk" B after Tr= 0.000053 -0.000040 0.000026 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. B after Tr= -0.000059 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1737. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3255 3218. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1737. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2541 896. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001650 -0.000000323 0.000000106 2 9 -0.000000609 -0.000002197 0.000000384 3 9 -0.000001824 0.000001353 -0.000000105 4 8 0.000001228 0.000000723 -0.000000193 5 1 0.000001181 0.000000932 -0.000000220 6 7 -0.000000568 0.000002467 -0.000000269 7 7 0.000000540 0.000001764 -0.000000376 8 7 -0.000000012 0.000002263 -0.000000327 9 7 0.000000180 -0.000000047 -0.000000212 10 7 -0.000000215 -0.000002125 0.000000315 11 6 0.000000296 0.000001933 -0.000000426 12 6 -0.000000729 0.000002476 -0.000000432 13 6 0.000000003 0.000002027 -0.000000324 14 6 0.000000147 0.000000971 -0.000000149 15 6 -0.000000552 0.000000314 -0.000000098 16 6 -0.000000231 -0.000000675 0.000000113 17 6 -0.000000896 -0.000001377 0.000000270 18 6 -0.000001955 -0.000001283 0.000000299 19 6 -0.000002084 -0.000000135 0.000000161 20 6 -0.000001567 0.000000335 0.000000027 21 6 -0.000000035 0.000000638 0.000000035 22 6 0.000000509 0.000000004 -0.000000107 23 6 0.000001756 -0.000001016 0.000000051 24 6 0.000000763 -0.000000833 0.000000133 25 6 0.000000667 -0.000001019 0.000000127 26 6 0.000001191 -0.000001491 0.000000254 27 6 0.000001185 -0.000001611 0.000000304 28 6 0.000000167 -0.000001629 0.000000230 29 6 -0.000000641 -0.000001161 0.000000303 30 6 -0.000000208 -0.000000745 0.000000221 31 6 -0.000000094 -0.000001877 0.000000290 32 1 0.000000674 0.000001755 -0.000000339 33 1 -0.000001426 0.000002840 -0.000000393 34 1 0.000000515 -0.000000831 0.000000072 35 1 -0.000002311 -0.000001770 0.000000425 36 1 -0.000000591 0.000001087 -0.000000126 37 1 0.000002301 -0.000001379 0.000000147 38 1 0.000002067 -0.000001657 0.000000137 39 1 0.000001678 -0.000002137 0.000000249 40 1 -0.000001257 -0.000000956 0.000000191 41 1 -0.000000834 -0.000000430 0.000000049 42 1 -0.000000693 0.000002319 -0.000000349 43 1 0.000000633 0.000002501 -0.000000448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002840 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 0.000000322 RMS 0.000000074 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= 1.46D-11 DEPred=-1.44D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.12861025D-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= 2.24700267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 -0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60287 0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 -0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 -0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 -0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 -0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 -0.00000 -0.00000 2.09573 A7 2.27677 0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90258 -0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 -0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 -0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10533 -0.00000 0.00000 0.00000 0.00000 2.10533 A26 2.03695 0.00000 0.00000 -0.00000 -0.00000 2.03695 A27 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A28 1.94359 -0.00000 0.00000 0.00000 0.00000 1.94359 A29 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A30 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A31 2.10126 -0.00000 0.00000 -0.00000 -0.00000 2.10126 A32 2.08428 0.00000 0.00000 0.00000 0.00000 2.08429 A33 2.09755 -0.00000 0.00000 0.00000 0.00000 2.09755 A34 2.11203 0.00000 0.00000 -0.00000 -0.00000 2.11203 A35 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A36 2.07906 0.00000 0.00000 -0.00000 -0.00000 2.07906 A37 2.00525 0.00000 0.00000 0.00000 0.00000 2.00526 A38 2.06947 0.00000 0.00000 -0.00000 -0.00000 2.06947 A39 2.18534 -0.00000 0.00000 -0.00000 -0.00000 2.18534 A40 2.17335 -0.00000 0.00000 -0.00000 -0.00000 2.17334 A41 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 A42 2.13774 -0.00000 0.00000 -0.00000 -0.00000 2.13774 A43 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 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0.00000 0.00000 -0.00000 -0.00000 -0.19239 D60 -2.54931 0.00000 0.00000 -0.00000 -0.00000 -2.54931 D61 2.32753 0.00000 0.00000 -0.00000 -0.00000 2.32753 D62 -0.02939 0.00000 0.00000 -0.00000 -0.00000 -0.02939 D63 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D64 -0.20508 -0.00000 0.00000 -0.00000 -0.00000 -0.20508 D65 -0.01840 0.00000 0.00000 -0.00000 -0.00000 -0.01840 D66 2.92186 0.00000 0.00000 -0.00000 -0.00000 2.92185 D67 -2.82269 0.00000 0.00000 0.00000 0.00000 -2.82269 D68 0.53623 0.00000 0.00000 -0.00000 -0.00000 0.53623 D69 0.51590 0.00000 0.00000 0.00000 0.00000 0.51590 D70 -2.40836 0.00000 0.00000 -0.00000 -0.00000 -2.40837 D71 -0.28212 0.00000 0.00000 -0.00000 -0.00000 -0.28212 D72 2.62557 0.00000 0.00000 0.00000 0.00000 2.62558 D73 2.72194 0.00000 0.00000 0.00001 0.00001 2.72194 D74 -0.25477 -0.00000 0.00000 0.00000 0.00000 -0.25476 D75 -0.14305 0.00000 0.00000 0.00001 0.00001 -0.14304 D76 2.98584 -0.00000 0.00000 0.00000 0.00000 2.98584 D77 1.17345 0.00000 0.00000 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3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D97 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12769 -0.00000 0.00000 -0.00000 -0.00000 3.12769 D100 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00898 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14006 -0.00000 0.00000 0.00000 0.00000 -3.14006 D103 3.13534 -0.00000 0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00337 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 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 0.000026 0.000004 NO Predicted change in Energy=-1.994377D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582852 5.331213 7.264136 2 9 0 -1.125982 7.964980 3.820184 3 9 0 3.877138 9.621366 3.832092 4 8 0 3.100034 5.639932 4.899417 5 1 0 3.275052 5.388969 3.970576 6 7 0 5.296555 7.400547 0.961301 7 7 0 4.416012 5.999728 2.488756 8 7 0 4.967714 7.072036 3.097038 9 7 0 2.037240 7.549115 8.475043 10 7 0 -0.334682 9.377299 15.478930 11 6 0 4.635382 6.244787 1.209162 12 6 0 5.483608 7.895693 2.170868 13 6 0 4.926128 7.189487 4.545757 14 6 0 3.519073 6.945277 5.055740 15 6 0 2.407034 8.020753 4.910694 16 6 0 1.047497 7.532817 4.565258 17 6 0 0.103334 8.392354 4.139235 18 6 0 0.339794 9.824225 4.264377 19 6 0 1.628905 10.191368 4.201981 20 6 0 2.656154 9.361254 4.347056 21 6 0 3.043494 7.598252 6.287087 22 6 0 2.260632 6.935970 7.350807 23 6 0 0.956761 5.544718 8.846185 24 6 0 1.298760 6.773334 9.341065 25 6 0 0.947360 7.316158 10.666792 26 6 0 0.338712 6.517174 11.643204 27 6 0 0.005279 7.042953 12.881130 28 6 0 0.283824 8.385910 13.160693 29 6 0 0.896902 9.192548 12.196426 30 6 0 1.224958 8.656954 10.959956 31 6 0 -0.058790 8.935557 14.445040 32 1 0 4.306279 5.565845 0.436138 33 1 0 5.967378 8.828035 2.423278 34 1 0 0.817126 6.480109 4.671900 35 1 0 -0.478052 10.459515 4.598566 36 1 0 3.666284 8.391678 6.688364 37 1 0 0.375569 4.764131 9.314518 38 1 0 0.129990 5.471818 11.442371 39 1 0 -0.464797 6.421784 13.635146 40 1 0 1.110918 10.231572 12.420679 41 1 0 1.699848 9.271327 10.204314 42 1 0 5.297165 8.175358 4.815685 43 1 0 5.570557 6.422099 4.984053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112271 0.000000 3 F 5.953829 5.270196 0.000000 4 O 2.826490 4.942652 4.194627 0.000000 5 H 3.703298 5.101720 4.277250 0.977936 0.000000 6 N 7.602595 7.052714 3.897207 4.840788 4.145920 7 N 5.592670 6.028981 3.900154 2.769934 1.967386 8 N 5.643798 6.201082 2.868580 2.964409 2.541828 9 N 2.567460 5.643282 5.407074 4.190420 5.146711 10 N 9.355779 11.770607 12.387406 11.734194 12.703510 11 C 6.842168 6.555136 4.342348 4.042415 3.195047 12 C 6.908967 6.812615 2.884157 4.267887 3.794777 13 C 4.692575 6.144582 2.742943 2.420912 2.509731 14 C 3.351293 4.913546 2.964284 1.379839 1.912909 15 C 3.667641 3.697908 2.426221 2.479654 2.926356 16 C 3.523862 2.337929 3.592553 2.812043 3.148290 17 C 4.617853 1.340022 3.980754 4.139314 4.371334 18 C 5.543546 2.408858 3.569429 5.052773 5.326683 19 C 5.744564 3.562580 2.348675 4.833861 5.081967 20 C 5.089456 4.065923 1.350425 3.788189 4.037799 21 C 2.868373 4.858460 3.288610 2.400801 3.209482 22 C 1.744174 4.999332 4.712303 2.897176 3.853339 23 C 1.714776 5.954509 7.091459 4.492179 5.400954 24 C 2.544416 6.146505 6.716256 4.925183 5.887643 25 C 3.990228 7.183019 7.785287 6.380153 7.346531 26 C 4.704319 8.089568 9.119755 7.339831 8.292415 27 C 6.080248 9.177725 10.174703 8.674891 9.634576 28 C 6.766686 9.455678 10.072788 9.149870 10.118664 29 C 6.301422 8.704046 8.889756 8.409591 9.369494 30 C 4.984750 7.548649 7.666198 7.024847 7.983361 31 C 8.200711 10.722336 11.340040 10.581032 11.550203 32 H 7.354839 6.834989 5.306969 4.624000 3.686050 33 H 7.408491 7.280932 2.642582 4.951457 4.633565 34 H 2.937003 2.589581 4.465025 2.443222 2.779180 35 H 6.136128 2.692285 4.500850 6.010125 6.339605 36 H 3.746818 5.601281 3.116871 3.330628 4.068869 37 H 2.446054 6.533590 8.118541 5.261450 6.111885 38 H 4.425859 8.117331 9.443315 7.187466 8.107157 39 H 6.780264 9.957515 11.188815 9.467432 10.414273 40 H 7.129248 9.171133 9.043680 9.033777 9.976899 41 H 4.917605 7.102744 6.743020 6.579475 7.510889 42 H 5.280170 6.503238 2.252748 3.356007 3.545013 43 H 4.721292 6.969843 3.798683 2.592765 2.713639 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350639 0.000000 9 N 8.191552 6.625314 6.143145 0.000000 10 N 15.696494 14.238037 13.665317 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431800 12 C 1.320307 2.198976 1.342515 7.193066 14.599732 13 C 3.609721 2.430431 1.454067 4.890225 12.328703 14 C 4.486774 2.878883 2.439497 3.775193 11.375810 15 C 4.932716 3.739828 3.278185 3.614385 11.002039 16 C 5.573194 4.243715 4.211424 4.033147 11.154406 17 C 6.168670 5.200763 5.147000 4.821855 11.390815 18 C 6.430708 5.864739 5.509526 5.078106 11.243703 19 C 5.634035 5.317232 4.700935 5.040565 11.475537 20 C 4.720109 4.224954 3.485165 4.550514 11.526664 21 C 5.786136 4.343547 3.762438 2.408758 9.953244 22 C 7.089319 5.400162 5.043943 1.299907 8.874803 23 C 9.189631 7.251921 7.174479 2.307117 7.768514 24 C 9.305708 7.567685 7.248332 1.377382 6.864558 25 C 10.635749 8.980245 8.574615 2.458835 5.389677 26 C 11.809470 10.034741 9.735116 3.739938 4.831830 27 C 13.046371 11.337739 10.970646 4.878388 3.509033 28 C 13.225868 11.690127 11.177757 5.072475 2.596079 29 C 12.198206 10.808195 10.191513 4.224918 3.510807 30 C 10.868742 9.434241 8.851309 2.839349 4.834511 31 C 14.589283 13.099453 12.550522 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585214 16.197262 33 H 2.150605 3.226506 2.129980 7.328403 14.507505 34 H 5.889061 4.236610 4.478611 4.134653 11.247768 35 H 7.478841 6.949307 6.586803 5.461153 10.934993 36 H 6.036504 4.890830 4.041386 2.560453 9.708410 37 H 10.047040 8.027633 8.066677 3.349926 7.732126 38 H 11.843404 9.940618 9.777978 4.093629 5.635824 39 H 13.956271 12.175485 11.873783 5.844461 3.485906 40 H 12.524041 11.290493 10.572976 4.860215 3.488902 41 H 10.093037 8.809695 8.125835 2.463783 5.654390 42 H 3.931490 3.305207 2.068721 4.940667 12.118876 43 H 4.149093 2.781704 2.084866 5.093280 12.399496 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539608 0.000000 14 C 4.066078 3.617343 1.516419 0.000000 15 C 4.671287 4.121600 2.677689 1.553808 0.000000 16 C 5.078909 5.054093 3.893846 2.587366 1.485176 17 C 5.808341 5.750521 4.987133 3.821164 2.457696 18 C 6.371718 5.878846 5.296742 4.361469 2.818460 19 C 5.794081 4.924864 4.472265 3.852110 2.412329 20 C 4.845213 3.857221 3.147830 2.661543 1.475362 21 C 5.491020 4.794360 2.596850 1.472674 1.574182 22 C 6.620950 6.175792 3.877815 2.617459 2.674386 23 C 8.505673 8.401148 6.079048 4.784818 4.870538 24 C 8.805694 8.377610 6.027102 4.829427 4.734186 25 C 10.207649 9.648529 7.301624 6.183459 5.979947 26 C 11.287373 10.867171 8.477626 7.327526 7.201763 27 C 12.582121 12.060222 9.680634 8.578637 8.381669 28 C 12.898045 12.167757 9.858983 8.844915 8.526656 29 C 11.974368 11.100969 8.875790 7.931923 7.532297 30 C 10.607899 9.796105 7.549442 6.561446 6.196421 31 C 14.299089 13.507582 11.220248 10.243108 9.890446 32 H 1.080202 3.134259 4.461994 4.885002 5.445673 33 H 3.149835 1.080281 2.876449 4.058181 4.417577 34 H 5.159943 5.480428 4.171694 2.768435 2.226749 35 H 7.443064 6.928801 6.316727 5.341899 3.790608 36 H 5.964055 4.894531 2.761021 2.186140 2.209844 37 H 9.275513 9.323651 7.023604 5.725050 5.841755 38 H 11.207792 10.977119 8.574183 7.378754 7.371893 39 H 13.433102 12.999445 10.595680 9.473725 9.323099 40 H 12.410254 11.385753 9.264152 8.416726 7.935208 41 H 9.934287 8.985847 6.838290 5.935310 5.485113 42 H 4.143920 2.666089 1.087416 2.175394 2.895823 43 H 3.893045 3.176956 1.093744 2.118358 3.545272 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456649 0.000000 19 C 2.745524 2.359609 1.341825 0.000000 20 C 2.445112 2.738403 2.363621 1.328675 0.000000 21 C 2.636851 3.726716 4.044293 3.615658 2.649892 22 C 3.096322 4.133907 4.643025 4.572942 3.880845 23 C 4.720923 5.567114 6.299825 6.603921 6.139711 24 C 4.842342 5.577572 6.000026 6.180788 5.786188 25 C 6.106201 6.669302 6.902931 7.108102 6.858677 26 C 7.185487 7.738298 8.086017 8.398577 8.166584 27 C 8.395232 8.845973 9.060674 9.374236 9.232122 28 C 8.671359 9.023266 9.012010 9.237285 9.179294 29 C 7.811025 8.135625 7.976640 8.089785 8.045871 30 C 6.495179 6.917391 6.853964 6.941745 6.802559 31 C 10.040002 10.321384 10.227145 10.456846 10.465248 32 H 5.615894 6.274299 6.965789 6.537995 5.694148 33 H 5.520045 6.125467 6.004311 4.883115 3.866452 34 H 1.082884 2.109482 3.402503 3.827957 3.433445 35 H 3.300602 2.195940 1.088186 2.160659 3.330568 36 H 3.478975 4.380945 4.358147 3.684006 2.728033 37 H 5.538283 6.326269 7.149108 7.560674 7.142148 38 H 7.237694 7.865497 8.397086 8.771781 8.476598 39 H 9.261981 9.714847 10.001763 10.371979 10.229830 40 H 8.306319 8.542849 8.202794 8.235103 8.266111 41 H 5.936913 6.332980 6.118684 6.072850 5.935493 42 H 4.305259 5.242190 5.253402 4.230493 2.932729 43 H 4.676233 5.872491 6.281184 5.509596 4.187856 21 22 23 24 25 21 C 0.000000 22 C 1.477494 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612667 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096930 4.721634 3.025056 2.507420 1.400788 27 C 7.281518 5.973486 4.408039 3.778604 2.421870 28 C 7.448667 6.305939 5.209625 4.268496 2.793599 29 C 6.486133 5.516514 4.953217 3.763931 2.421398 30 C 5.124805 4.130419 3.771733 2.484810 1.400264 31 C 8.829765 7.726979 6.623919 5.706901 4.232015 32 H 6.321306 7.339930 9.052548 9.476335 10.909272 33 H 4.999049 6.449839 8.782949 8.594973 9.769435 34 H 2.969140 3.077022 4.280084 4.703090 6.054310 35 H 4.841406 5.243147 6.652533 6.263888 6.981107 36 H 1.085548 2.129266 4.483625 3.906536 4.937325 37 H 4.931065 3.482313 1.080016 2.211308 2.944220 38 H 6.291834 4.839862 2.725627 2.734127 2.161297 39 H 8.227159 6.869153 5.071904 4.655411 3.406643 40 H 6.949113 6.155195 5.896386 4.634514 3.406246 41 H 4.466456 3.729728 4.035382 2.673208 2.145417 42 H 2.752655 4.145294 6.481073 6.199353 7.341286 43 H 3.076894 4.101364 6.080541 6.111887 7.380163 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722482 2.455986 1.438417 2.456757 3.724438 32 H 11.926648 13.249841 13.639913 12.770325 11.392991 33 H 11.046673 12.169627 12.156905 11.016216 9.767020 34 H 6.987799 8.268455 8.716427 7.998886 6.666681 35 H 8.113943 8.972590 8.842529 7.824524 6.827646 36 H 6.255952 7.319314 7.302884 6.216881 4.927163 37 H 2.915012 4.248632 5.283821 5.309244 4.310801 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083500 42 H 8.599467 9.712765 9.737406 8.652879 7.386939 43 H 8.469092 9.680992 9.932952 9.029770 7.719470 31 32 33 34 35 31 C 0.000000 32 H 15.055169 0.000000 33 H 13.448012 4.165316 0.000000 34 H 10.114876 5.563430 6.090497 0.000000 35 H 9.972526 8.010221 6.995511 4.185515 0.000000 36 H 8.621949 6.890955 4.865840 3.979689 5.081213 37 H 6.626592 9.742631 9.760780 4.969251 7.443539 38 H 4.587935 11.772315 11.255369 6.879541 8.490259 39 H 2.672045 14.060925 13.147962 9.054640 9.897637 40 H 2.673183 13.251738 11.202819 8.614137 7.985125 41 H 4.603185 10.767606 8.885541 6.259209 6.130207 42 H 11.044846 5.193443 2.568810 4.792212 6.214310 43 H 11.292355 4.797406 3.536038 4.764023 7.282513 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605417 2.255857 0.000000 39 H 8.318899 4.703388 2.462614 0.000000 40 H 6.540225 6.331026 4.957273 4.297940 0.000000 41 H 4.123415 4.781242 4.293427 4.957438 2.486199 42 H 2.492688 7.489865 8.827332 10.679799 8.921245 43 H 3.226480 6.963453 8.497803 10.548312 9.471212 41 42 43 41 H 0.000000 42 H 6.571085 0.000000 43 H 7.095886 1.782416 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): 0.3255868 0.0636694 0.0617262 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 2864.6314927443 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000033 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2641. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2231 2147. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2641. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2019 750. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001595 -0.000000634 -0.000000218 2 9 -0.000000643 -0.000002234 0.000000425 3 9 -0.000001811 0.000001294 -0.000000184 4 8 0.000001172 0.000000656 -0.000000312 5 1 0.000001167 0.000000915 -0.000000106 6 7 -0.000000509 0.000002354 -0.000000585 7 7 0.000000714 0.000001812 -0.000000221 8 7 -0.000000240 0.000001944 -0.000000368 9 7 0.000000039 -0.000000070 0.000000426 10 7 -0.000000348 -0.000002051 0.000000521 11 6 0.000000253 0.000002186 -0.000000329 12 6 -0.000000819 0.000002529 -0.000000335 13 6 0.000000058 0.000002063 -0.000000282 14 6 0.000000281 0.000001005 -0.000000250 15 6 -0.000000521 0.000000193 0.000000275 16 6 -0.000000260 -0.000000724 0.000000147 17 6 -0.000000840 -0.000001394 0.000000237 18 6 -0.000001820 -0.000000751 0.000000244 19 6 -0.000002371 -0.000000800 0.000000303 20 6 -0.000001432 0.000000789 -0.000000088 21 6 -0.000000174 0.000000835 -0.000000445 22 6 0.000000538 -0.000000112 0.000000085 23 6 0.000001754 -0.000000834 0.000000143 24 6 0.000000966 -0.000000525 -0.000000021 25 6 0.000000637 -0.000000979 0.000000089 26 6 0.000001412 -0.000001494 -0.000000023 27 6 0.000000993 -0.000002082 0.000000158 28 6 0.000000141 -0.000001474 0.000000355 29 6 -0.000000355 -0.000000954 0.000000018 30 6 -0.000000267 -0.000000973 0.000000053 31 6 -0.000000004 -0.000001840 0.000000308 32 1 0.000000673 0.000001775 -0.000000267 33 1 -0.000001369 0.000002910 -0.000000378 34 1 0.000000534 -0.000000930 0.000000158 35 1 -0.000002257 -0.000001850 0.000000422 36 1 -0.000000592 0.000001008 -0.000000131 37 1 0.000002305 -0.000001317 0.000000012 38 1 0.000001995 -0.000001517 0.000000177 39 1 0.000001577 -0.000002123 0.000000308 40 1 -0.000001231 -0.000000949 0.000000253 41 1 -0.000000838 -0.000000503 0.000000205 42 1 -0.000000711 0.000002312 -0.000000351 43 1 0.000000611 0.000002536 -0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002910 RMS 0.000001107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000082 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= -1.32D-11 DEPred=-1.99D-11 R= 6.61D-01 Trust test= 6.61D-01 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52126 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-8.41370063D-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= 2.24700257D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 -0.00000 0.00000 -0.00000 -0.00000 2.60287 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 -0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 -0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 -0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 -0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 -0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 -0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55227 A2 1.87132 0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 -0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 -0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 -0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 -0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10533 0.00000 0.00000 -0.00000 -0.00000 2.10532 A26 2.03695 -0.00000 0.00000 0.00000 0.00000 2.03695 A27 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A28 1.94359 0.00000 0.00000 -0.00000 -0.00000 1.94359 A29 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A30 2.10554 0.00000 0.00000 0.00000 0.00000 2.10555 A31 2.10126 -0.00000 0.00000 0.00000 0.00000 2.10126 A32 2.08429 -0.00000 0.00000 -0.00000 -0.00000 2.08428 A33 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A34 2.11203 -0.00000 0.00000 0.00000 0.00000 2.11203 A35 2.07474 0.00000 0.00000 -0.00000 -0.00000 2.07474 A36 2.07906 -0.00000 0.00000 0.00000 0.00000 2.07906 A37 2.00526 -0.00000 0.00000 -0.00000 -0.00000 2.00525 A38 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 A39 2.18534 0.00000 0.00000 0.00000 0.00000 2.18534 A40 2.17334 0.00000 0.00000 0.00001 0.00001 2.17335 A41 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 A42 2.13774 0.00000 0.00000 0.00000 0.00000 2.13774 A43 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 A44 2.18258 -0.00000 0.00000 -0.00000 -0.00000 2.18258 A45 2.03519 -0.00000 0.00000 0.00000 0.00000 2.03519 A46 2.13598 -0.00000 0.00000 -0.00000 -0.00000 2.13598 A47 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A48 1.94494 0.00000 0.00000 0.00000 0.00000 1.94494 A49 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A50 2.19265 -0.00000 0.00000 -0.00000 -0.00000 2.19265 A51 2.09703 0.00000 0.00000 0.00000 0.00000 2.09703 A52 1.93296 0.00000 0.00000 0.00000 0.00000 1.93297 A53 2.10199 -0.00000 0.00000 -0.00000 -0.00000 2.10199 A54 2.24822 -0.00000 0.00000 0.00000 0.00000 2.24822 A55 1.99592 0.00000 0.00000 -0.00000 -0.00000 1.99592 A56 2.07780 -0.00000 0.00000 -0.00000 -0.00000 2.07780 A57 2.20944 -0.00000 0.00000 0.00000 0.00000 2.20944 A58 2.11776 -0.00000 0.00000 0.00000 0.00000 2.11776 A59 2.08670 -0.00000 0.00000 0.00000 0.00000 2.08670 A60 2.07872 0.00000 0.00000 -0.00000 -0.00000 2.07872 A61 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A62 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A63 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A64 2.08816 -0.00000 0.00000 -0.00000 -0.00000 2.08816 A65 2.10397 0.00000 0.00000 0.00000 0.00000 2.10397 A66 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A67 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A68 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A69 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A70 2.08934 -0.00000 0.00000 -0.00000 -0.00000 2.08934 A71 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A72 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A73 2.10547 0.00000 0.00000 0.00000 0.00000 2.10547 A74 2.07582 -0.00000 0.00000 -0.00000 -0.00000 2.07582 A75 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A76 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 A77 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D2 3.14040 0.00000 0.00000 0.00001 0.00001 3.14041 D3 -0.01220 -0.00000 0.00000 0.00000 0.00000 -0.01220 D4 3.12468 -0.00000 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1.19652 D23 2.27396 -0.00000 0.00000 0.00001 0.00001 2.27398 D24 0.12417 0.00000 0.00000 0.00001 0.00001 0.12418 D25 -1.95424 0.00000 0.00000 0.00001 0.00001 -1.95423 D26 -0.00626 -0.00000 0.00000 -0.00000 -0.00000 -0.00626 D27 -3.13652 -0.00000 0.00000 -0.00001 -0.00001 -3.13653 D28 -0.00356 0.00000 0.00000 0.00000 0.00000 -0.00356 D29 -3.13754 0.00000 0.00000 0.00000 0.00000 -3.13754 D30 1.19151 0.00000 0.00000 -0.00000 -0.00000 1.19150 D31 -1.32025 -0.00000 0.00000 -0.00001 -0.00001 -1.32025 D32 -2.62308 0.00000 0.00000 -0.00000 -0.00000 -2.62308 D33 -2.98485 -0.00000 0.00000 -0.00000 -0.00000 -2.98486 D34 0.78658 -0.00000 0.00000 -0.00001 -0.00001 0.78657 D35 -0.51625 0.00000 0.00000 -0.00001 -0.00001 -0.51626 D36 -0.88074 -0.00000 0.00000 -0.00000 -0.00000 -0.88075 D37 2.89069 -0.00000 0.00000 -0.00001 -0.00001 2.89068 D38 1.58786 0.00000 0.00000 -0.00001 -0.00001 1.58785 D39 -0.04510 0.00000 0.00000 0.00000 0.00000 -0.04509 D40 -2.56303 0.00000 0.00000 0.00000 0.00000 -2.56303 D41 2.45539 0.00000 0.00000 0.00001 0.00001 2.45540 D42 -0.06254 0.00000 0.00000 0.00001 0.00001 -0.06254 D43 0.07343 -0.00000 0.00000 -0.00000 -0.00000 0.07343 D44 2.66170 -0.00000 0.00000 -0.00000 -0.00000 2.66170 D45 -2.38732 -0.00000 0.00000 -0.00000 -0.00000 -2.38733 D46 0.20095 -0.00000 0.00000 -0.00000 -0.00000 0.20094 D47 -2.88942 -0.00000 0.00000 -0.00001 -0.00001 -2.88943 D48 0.26671 0.00000 0.00000 -0.00001 -0.00001 0.26671 D49 -0.30207 -0.00000 0.00000 -0.00001 -0.00001 -0.30208 D50 2.85406 -0.00000 0.00000 -0.00001 -0.00001 2.85406 D51 2.27140 0.00000 0.00000 -0.00001 -0.00001 2.27139 D52 -0.85565 0.00000 0.00000 -0.00001 -0.00001 -0.85566 D53 0.10087 0.00000 0.00000 0.00002 0.00002 0.10088 D54 3.08462 -0.00000 0.00000 0.00001 0.00001 3.08463 D55 -2.44613 0.00000 0.00000 0.00001 0.00001 -2.44612 D56 0.53762 -0.00000 0.00000 0.00001 0.00001 0.53763 D57 1.27397 0.00000 0.00000 0.00002 0.00002 1.27399 D58 -2.02546 0.00000 0.00000 0.00001 0.00001 -2.02545 D59 -0.19239 -0.00000 0.00000 0.00001 0.00001 -0.19238 D60 -2.54931 -0.00000 0.00000 0.00000 0.00000 -2.54930 D61 2.32753 -0.00000 0.00000 0.00000 0.00000 2.32753 D62 -0.02939 0.00000 0.00000 -0.00000 -0.00000 -0.02939 D63 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D64 -0.20508 -0.00000 0.00000 0.00000 0.00000 -0.20508 D65 -0.01840 -0.00000 0.00000 0.00000 0.00000 -0.01840 D66 2.92185 -0.00000 0.00000 0.00000 0.00000 2.92186 D67 -2.82269 -0.00000 0.00000 0.00000 0.00000 -2.82269 D68 0.53623 -0.00000 0.00000 0.00000 0.00000 0.53623 D69 0.51590 -0.00000 0.00000 0.00000 0.00000 0.51590 D70 -2.40837 0.00000 0.00000 0.00000 0.00000 -2.40836 D71 -0.28212 0.00000 0.00000 -0.00000 -0.00000 -0.28212 D72 2.62558 -0.00000 0.00000 -0.00000 -0.00000 2.62557 D73 2.72194 -0.00000 0.00000 -0.00001 -0.00001 2.72193 D74 -0.25476 0.00000 0.00000 -0.00000 -0.00000 -0.25477 D75 -0.14304 -0.00000 0.00000 0.00000 0.00000 -0.14304 D76 2.98584 0.00000 0.00000 0.00001 0.00001 2.98585 D77 1.17346 -0.00000 0.00000 -0.00000 -0.00000 1.17346 D78 -1.98084 0.00000 0.00000 0.00000 0.00000 -1.98084 D79 -2.75551 -0.00000 0.00000 0.00000 0.00000 -2.75551 D80 0.37338 0.00000 0.00000 0.00001 0.00001 0.37338 D81 0.01168 0.00000 0.00000 -0.00000 -0.00000 0.01167 D82 -3.13821 -0.00000 0.00000 -0.00000 -0.00000 -3.13821 D83 -3.12471 0.00000 0.00000 -0.00000 -0.00000 -3.12471 D84 0.00860 -0.00000 0.00000 -0.00000 -0.00000 0.00859 D85 -3.00727 -0.00000 0.00000 -0.00005 -0.00005 -3.00732 D86 0.13502 -0.00000 0.00000 -0.00005 -0.00005 0.13497 D87 0.14296 -0.00000 0.00000 -0.00005 -0.00005 0.14291 D88 -2.99794 -0.00000 0.00000 -0.00005 -0.00005 -2.99798 D89 -3.13341 0.00000 0.00000 -0.00000 -0.00000 -3.13341 D90 0.01837 -0.00000 0.00000 -0.00001 -0.00001 0.01837 D91 0.00749 0.00000 0.00000 -0.00000 -0.00000 0.00748 D92 -3.12392 -0.00000 0.00000 -0.00001 -0.00001 -3.12392 D93 3.13491 -0.00000 0.00000 0.00000 0.00000 3.13491 D94 -0.00544 -0.00000 0.00000 0.00000 0.00000 -0.00544 D95 -0.00599 0.00000 0.00000 0.00000 0.00000 -0.00599 D96 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12769 0.00000 0.00000 0.00001 0.00001 3.12769 D100 -0.00898 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.112914D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582876 5.331208 7.264139 2 9 0 -1.125994 7.964959 3.820226 3 9 0 3.877114 9.621364 3.832061 4 8 0 3.100050 5.639931 4.899419 5 1 0 3.275062 5.388970 3.970577 6 7 0 5.296556 7.400546 0.961293 7 7 0 4.416012 5.999734 2.488754 8 7 0 4.967715 7.072043 3.097031 9 7 0 2.037249 7.549116 8.475043 10 7 0 -0.334701 9.377306 15.478919 11 6 0 4.635381 6.244789 1.209159 12 6 0 5.483610 7.895696 2.170858 13 6 0 4.926131 7.189501 4.545750 14 6 0 3.519080 6.945280 5.055738 15 6 0 2.407035 8.020748 4.910696 16 6 0 1.047496 7.532806 4.565273 17 6 0 0.103323 8.392339 4.139263 18 6 0 0.339777 9.824212 4.264405 19 6 0 1.628886 10.191357 4.201993 20 6 0 2.656143 9.361250 4.347052 21 6 0 3.043503 7.598255 6.287086 22 6 0 2.260648 6.935969 7.350809 23 6 0 0.956780 5.544714 8.846186 24 6 0 1.298771 6.773333 9.341064 25 6 0 0.947364 7.316159 10.666788 26 6 0 0.338667 6.517189 11.643181 27 6 0 0.005229 7.042970 12.881106 28 6 0 0.283817 8.385914 13.160686 29 6 0 0.896943 9.192539 12.196437 30 6 0 1.225004 8.656942 10.959969 31 6 0 -0.058804 8.935564 14.445030 32 1 0 4.306276 5.565844 0.436138 33 1 0 5.967383 8.828038 2.423265 34 1 0 0.817132 6.480096 4.671915 35 1 0 -0.478065 10.459498 4.598609 36 1 0 3.666291 8.391683 6.688361 37 1 0 0.375594 4.764123 9.314519 38 1 0 0.129906 5.471844 11.442335 39 1 0 -0.464887 6.421812 13.635106 40 1 0 1.110991 10.231553 12.420702 41 1 0 1.699929 9.271305 10.204341 42 1 0 5.297158 8.175378 4.815672 43 1 0 5.570570 6.422123 4.984049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112256 0.000000 3 F 5.953833 5.270191 0.000000 4 O 2.826487 4.942658 4.194626 0.000000 5 H 3.703293 5.101728 4.277244 0.977936 0.000000 6 N 7.602595 7.052746 3.897199 4.840789 4.145922 7 N 5.592663 6.028993 3.900139 2.769931 1.967384 8 N 5.643796 6.201098 2.868574 2.964409 2.541829 9 N 2.567461 5.643258 5.407088 4.190420 5.146710 10 N 9.355780 11.770557 12.387424 11.734194 12.703510 11 C 6.842163 6.555158 4.342332 4.042414 3.195047 12 C 6.908967 6.812641 2.884156 4.267889 3.794779 13 C 4.692573 6.144587 2.742945 2.420913 2.509734 14 C 3.351291 4.913548 2.964287 1.379840 1.912909 15 C 3.667636 3.697909 2.426223 2.479655 2.926355 16 C 3.523853 2.337929 3.592550 2.812047 3.148293 17 C 4.617840 1.340022 3.980751 4.139319 4.371340 18 C 5.543534 2.408859 3.569429 5.052776 5.326687 19 C 5.744554 3.562577 2.348675 4.833860 5.081965 20 C 5.089453 4.065924 1.350424 3.788189 4.037797 21 C 2.868372 4.858455 3.288621 2.400802 3.209482 22 C 1.744174 4.999318 4.712314 2.897176 3.853338 23 C 1.714776 5.954479 7.091466 4.492176 5.400950 24 C 2.544417 6.146472 6.716268 4.925182 5.887641 25 C 3.990229 7.182978 7.785301 6.380153 7.346529 26 C 4.704319 8.089494 9.119765 7.339833 8.292415 27 C 6.080248 9.177651 10.174715 8.674893 9.634576 28 C 6.766687 9.455632 10.072803 9.149870 10.118662 29 C 6.301424 8.704030 8.889775 8.409588 9.369491 30 C 4.984751 7.548640 7.666217 7.024843 7.983357 31 C 8.200713 10.722287 11.340057 10.581033 11.550202 32 H 7.354832 6.835011 5.306950 4.623997 3.686047 33 H 7.408493 7.280962 2.642592 4.951460 4.633568 34 H 2.936994 2.589582 4.465021 2.443226 2.779182 35 H 6.136113 2.692288 4.500850 6.010126 6.339609 36 H 3.746818 5.601276 3.116892 3.330628 4.068869 37 H 2.446053 6.533558 8.118545 5.261445 6.111879 38 H 4.425858 8.117232 9.443323 7.187472 8.107160 39 H 6.780264 9.957422 11.188825 9.467436 10.414274 40 H 7.129249 9.171137 9.043701 9.033773 9.976895 41 H 4.917606 7.102768 6.743043 6.579469 7.510884 42 H 5.280169 6.503236 2.252752 3.356008 3.545015 43 H 4.721292 6.969849 3.798686 2.592769 2.713648 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191557 6.625311 6.143146 0.000000 10 N 15.696500 14.238035 13.665321 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825895 15.431800 12 C 1.320307 2.198975 1.342515 7.193071 14.599740 13 C 3.609721 2.430432 1.454067 4.890226 12.328708 14 C 4.486777 2.878880 2.439497 3.775194 11.375812 15 C 4.932724 3.739825 3.278187 3.614381 11.002032 16 C 5.573211 4.243717 4.211432 4.033136 11.154386 17 C 6.168697 5.200771 5.147013 4.821835 11.390778 18 C 6.430736 5.864746 5.509538 5.078085 11.243664 19 C 5.634054 5.317232 4.700940 5.040552 11.475514 20 C 4.720117 4.224949 3.485167 4.550514 11.526660 21 C 5.786140 4.343544 3.762439 2.408758 9.953245 22 C 7.089323 5.400158 5.043943 1.299907 8.874803 23 C 9.189631 7.251915 7.174477 2.307117 7.768515 24 C 9.305711 7.567681 7.248333 1.377382 6.864559 25 C 10.635753 8.980241 8.574616 2.458834 5.389678 26 C 11.809476 10.034741 9.735124 3.739940 4.831830 27 C 13.046377 11.337739 10.970654 4.878389 3.509033 28 C 13.225872 11.690125 11.177760 5.072475 2.596079 29 C 12.198209 10.808189 10.191510 4.224915 3.510808 30 C 10.868744 9.434234 8.851304 2.839345 4.834513 31 C 14.589289 13.099451 12.550525 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585211 16.197258 33 H 2.150605 3.226506 2.129980 7.328411 14.507518 34 H 5.889074 4.236611 4.478616 4.134643 11.247750 35 H 7.478871 6.949314 6.586814 5.461124 10.934936 36 H 6.036508 4.890828 4.041387 2.560455 9.708414 37 H 10.047038 8.027626 8.066674 3.349925 7.732128 38 H 11.843412 9.940622 9.777992 4.093633 5.635824 39 H 13.956278 12.175487 11.873794 5.844463 3.485906 40 H 12.524042 11.290485 10.572969 4.860211 3.488904 41 H 10.093037 8.809685 8.125825 2.463776 5.654391 42 H 3.931489 3.305207 2.068721 4.940669 12.118883 43 H 4.149092 2.781711 2.084866 5.093280 12.399501 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066077 3.617347 1.516418 0.000000 15 C 4.671288 4.121609 2.677687 1.553806 0.000000 16 C 5.078918 5.054109 3.893848 2.587367 1.485177 17 C 5.808359 5.750544 4.987137 3.821165 2.457697 18 C 6.371735 5.878871 5.296744 4.361470 2.818461 19 C 5.794089 4.924882 4.472263 3.852107 2.412326 20 C 4.845213 3.857232 3.147828 2.661542 1.475363 21 C 5.491019 4.794364 2.596849 1.472674 1.574180 22 C 6.620948 6.175796 3.877814 2.617459 2.674384 23 C 8.505669 8.401149 6.079048 4.784817 4.870531 24 C 8.805692 8.377615 6.027104 4.829427 4.734180 25 C 10.207647 9.648535 7.301626 6.183459 5.979940 26 C 11.287372 10.867181 8.477639 7.327530 7.201750 27 C 12.582120 12.060233 9.680646 8.578641 8.381656 28 C 12.898043 12.167764 9.858986 8.844916 8.526649 29 C 11.974365 11.100970 8.875783 7.931920 7.532297 30 C 10.607896 9.796106 7.549433 6.561442 6.196422 31 C 14.299088 13.507589 11.220253 10.243110 9.890439 32 H 1.080202 3.134259 4.461994 4.885000 5.445672 33 H 3.149835 1.080281 2.876448 4.058186 4.417591 34 H 5.159949 5.480440 4.171696 2.768436 2.226750 35 H 7.443082 6.928826 6.316725 5.341897 3.790606 36 H 5.964055 4.894536 2.761019 2.186141 2.209845 37 H 9.275506 9.323650 7.023603 5.725047 5.841748 38 H 11.207793 10.977134 8.574206 7.378763 7.371875 39 H 13.433102 12.999459 10.595698 9.473731 9.323083 40 H 12.410250 11.385751 9.264138 8.416721 7.935212 41 H 9.934283 8.985843 6.838270 5.935303 5.485122 42 H 4.143919 2.666088 1.087416 2.175393 2.895817 43 H 3.893048 3.176952 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636848 3.726711 4.044287 3.615651 2.649893 22 C 3.096315 4.133896 4.643014 4.572933 3.880846 23 C 4.720907 5.567090 6.299803 6.603904 6.139707 24 C 4.842326 5.577545 6.000000 6.180770 5.786185 25 C 6.106182 6.669270 6.902898 7.108081 6.858673 26 C 7.185451 7.738241 8.085959 8.398539 8.166571 27 C 8.395198 8.845917 9.060616 9.374199 9.232110 28 C 8.671340 9.023231 9.011972 9.237262 9.179290 29 C 7.811021 8.135614 7.976627 8.089778 8.045875 30 C 6.495178 6.917385 6.853957 6.941743 6.802565 31 C 10.039982 10.321348 10.227106 10.456822 10.465243 32 H 5.615901 6.274315 6.965805 6.538000 5.694146 33 H 5.520064 6.125494 6.004340 4.883141 3.866469 34 H 1.082884 2.109482 3.402505 3.827953 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380941 4.358141 3.684002 2.728037 37 H 5.538267 6.326244 7.149086 7.560657 7.142143 38 H 7.237646 7.865422 8.397013 8.771733 8.476579 39 H 9.261938 9.714777 10.001692 10.371932 10.229813 40 H 8.306325 8.542853 8.202797 8.235109 8.266121 41 H 5.936930 6.333001 6.118705 6.072868 5.935509 42 H 4.305256 5.242187 5.253397 4.230484 2.932722 43 H 4.676236 5.872496 6.281185 5.509592 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888500 2.423183 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096933 4.721636 3.025054 2.507420 1.400788 27 C 7.281521 5.973487 4.408038 3.778605 2.421870 28 C 7.448667 6.305939 5.209626 4.268496 2.793599 29 C 6.486130 5.516512 4.953220 3.763931 2.421398 30 C 5.124802 4.130417 3.771735 2.484810 1.400264 31 C 8.829765 7.726979 6.623921 5.706901 4.232016 32 H 6.321304 7.339926 9.052540 9.476330 10.909267 33 H 4.999056 6.449845 8.782954 8.594981 9.769445 34 H 2.969139 3.077017 4.280068 4.703075 6.054293 35 H 4.841395 5.243129 6.652503 6.263852 6.981062 36 H 1.085548 2.129266 4.483625 3.906538 4.937327 37 H 4.931063 3.482312 1.080016 2.211308 2.944221 38 H 6.291840 4.839866 2.725622 2.734128 2.161297 39 H 8.227163 6.869154 5.071902 4.655411 3.406643 40 H 6.949108 6.155192 5.896389 4.634514 3.406246 41 H 4.466449 3.729724 4.035386 2.673208 2.145416 42 H 2.752652 4.145293 6.481074 6.199355 7.341290 43 H 3.076891 4.101363 6.080543 6.111889 7.380166 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926642 13.249835 13.639908 12.770321 11.392987 33 H 11.046688 12.169642 12.156916 11.016220 9.767024 34 H 6.987765 8.268424 8.716410 7.998884 6.666682 35 H 8.113868 8.972513 8.842475 7.824501 6.827631 36 H 6.255961 7.319323 7.302886 6.216877 4.927157 37 H 2.915008 4.248630 5.283824 5.309249 4.310805 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599483 9.712780 9.737411 8.652872 7.386930 43 H 8.469113 9.681011 9.932956 9.029758 7.719455 31 32 33 34 35 31 C 0.000000 32 H 15.055165 0.000000 33 H 13.448023 4.165316 0.000000 34 H 10.114859 5.563433 6.090512 0.000000 35 H 9.972470 8.010240 6.995540 4.185516 0.000000 36 H 8.621952 6.890954 4.865848 3.979689 5.081201 37 H 6.626596 9.742621 9.760783 4.969235 7.443510 38 H 4.587935 11.772309 11.255389 6.879494 8.490165 39 H 2.672046 14.060919 13.147981 9.054599 9.897543 40 H 2.673183 13.251734 11.202819 8.614144 7.985123 41 H 4.603185 10.767603 8.885538 6.259226 6.130227 42 H 11.044852 5.193441 2.568809 4.792211 6.214300 43 H 11.292360 4.797411 3.536030 4.764028 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605433 2.255844 0.000000 39 H 8.318911 4.703384 2.462613 0.000000 40 H 6.540215 6.331032 4.957273 4.297940 0.000000 41 H 4.123400 4.781249 4.293426 4.957438 2.486198 42 H 2.492686 7.489865 8.827358 10.679821 8.921230 43 H 3.226473 6.963454 8.497841 10.548342 9.471188 41 42 43 41 H 0.000000 42 H 6.571063 0.000000 43 H 7.095854 1.782416 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): 0.3255875 0.0636695 0.0617263 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 2864.6321521970 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000044 -0.000034 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1486. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2622 644. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3181. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2774 1247. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 3 cycles NFock= 3 Conv=0.95D-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 0.000001742 -0.000000167 0.000000212 2 9 -0.000000675 -0.000002193 0.000000361 3 9 -0.000001822 0.000001352 -0.000000066 4 8 0.000001121 0.000000781 -0.000000058 5 1 0.000001259 0.000000896 -0.000000319 6 7 -0.000000725 0.000002537 -0.000000055 7 7 0.000000542 0.000001703 -0.000000363 8 7 0.000000090 0.000002417 -0.000000336 9 7 0.000000431 -0.000000152 -0.000000300 10 7 -0.000000182 -0.000002148 0.000000222 11 6 0.000000412 0.000001873 -0.000000587 12 6 -0.000000697 0.000002485 -0.000000483 13 6 -0.000000005 0.000002065 -0.000000371 14 6 0.000000189 0.000000954 -0.000000195 15 6 -0.000000664 0.000000524 -0.000000158 16 6 -0.000000130 -0.000000717 0.000000142 17 6 -0.000000834 -0.000001528 0.000000346 18 6 -0.000001943 -0.000001330 0.000000271 19 6 -0.000001713 -0.000000223 0.000000154 20 6 -0.000001848 0.000000331 -0.000000009 21 6 -0.000000070 0.000000583 0.000000099 22 6 0.000000416 0.000000063 -0.000000234 23 6 0.000001591 -0.000001038 0.000000016 24 6 0.000000714 -0.000000955 0.000000173 25 6 0.000000637 -0.000001067 0.000000121 26 6 0.000001268 -0.000001487 0.000000397 27 6 0.000001158 -0.000001743 0.000000240 28 6 0.000000211 -0.000001717 0.000000056 29 6 -0.000000583 -0.000001101 0.000000200 30 6 -0.000000320 -0.000000648 0.000000214 31 6 -0.000000205 -0.000001774 0.000000609 32 1 0.000000661 0.000001746 -0.000000344 33 1 -0.000001457 0.000002771 -0.000000414 34 1 0.000000513 -0.000000776 0.000000095 35 1 -0.000002437 -0.000001698 0.000000429 36 1 -0.000000559 0.000001090 -0.000000130 37 1 0.000002275 -0.000001368 0.000000152 38 1 0.000002100 -0.000001687 0.000000162 39 1 0.000001695 -0.000002119 0.000000275 40 1 -0.000001274 -0.000000916 0.000000219 41 1 -0.000000821 -0.000000391 0.000000040 42 1 -0.000000652 0.000002295 -0.000000347 43 1 0.000000590 0.000002480 -0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002771 RMS 0.000001111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000403 RMS 0.000000104 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= -1.64D-11 DEPred=-2.11D-11 R= 7.75D-01 Trust test= 7.75D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-2.14111971D-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: 0.31492 0.68508 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 -0.00000 0.00000 -0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 0.00000 3.24046 R3 2.53227 0.00000 -0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60752 -0.00000 -0.00000 0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 0.00000 2.55942 R8 2.49502 -0.00000 -0.00000 0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 -0.00000 0.00000 2.55234 R10 2.49668 0.00000 -0.00000 0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 -0.00000 0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 -0.00000 0.00000 -0.00000 2.45647 R14 2.60287 0.00000 0.00000 -0.00000 0.00000 2.60287 R15 2.18766 -0.00000 -0.00000 0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 -0.00000 0.00000 2.04129 R17 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R18 2.86562 0.00000 0.00000 -0.00000 0.00000 2.86562 R19 2.05492 -0.00000 -0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 -0.00000 0.00000 2.93627 R22 2.78295 0.00000 -0.00000 0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 -0.00000 0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 -0.00000 0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 -0.00000 0.00000 2.97477 R26 2.54359 -0.00000 0.00000 -0.00000 0.00000 2.54359 R27 2.04635 -0.00000 -0.00000 0.00000 -0.00000 2.04635 R28 2.75267 0.00000 -0.00000 0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 -0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 -0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 1.79418 A4 1.79374 0.00000 0.00000 -0.00000 0.00000 1.79374 A5 1.91066 -0.00000 -0.00000 0.00000 -0.00000 1.91066 A6 2.09573 0.00000 -0.00000 0.00000 -0.00000 2.09573 A7 2.27677 0.00000 0.00000 -0.00000 0.00000 2.27677 A8 1.95007 0.00000 0.00000 -0.00000 0.00000 1.95007 A9 2.00048 -0.00000 -0.00000 0.00000 -0.00000 2.00048 A10 2.15810 0.00000 -0.00000 0.00000 -0.00000 2.15810 A11 2.12460 0.00000 0.00000 -0.00000 0.00000 2.12460 A12 1.92569 0.00000 -0.00000 0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 -0.00000 0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 0.00000 2.14170 A15 1.92687 0.00000 -0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 0.00000 1.88682 A17 1.90258 -0.00000 -0.00000 0.00000 -0.00000 1.90258 A18 1.95965 -0.00000 0.00000 -0.00000 0.00000 1.95965 A19 1.87438 -0.00000 -0.00000 0.00000 -0.00000 1.87438 A20 1.91302 0.00000 -0.00000 0.00000 -0.00000 1.91302 A21 1.97799 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00748 D92 -3.12392 0.00000 0.00000 -0.00000 0.00000 -3.12392 D93 3.13491 0.00000 -0.00000 -0.00000 -0.00000 3.13491 D94 -0.00544 0.00000 -0.00000 0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 -0.00000 0.00000 -0.00000 -0.00599 D96 3.13684 0.00000 -0.00000 0.00000 -0.00000 3.13683 D97 -0.00384 0.00000 -0.00000 0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12769 -0.00000 -0.00000 0.00000 -0.00000 3.12769 D100 -0.00897 -0.00000 -0.00000 0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 -0.00000 0.00000 -0.00000 -0.00136 D102 -3.14006 -0.00000 0.00000 -0.00000 0.00000 -3.14006 D103 3.13534 -0.00000 -0.00000 0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 -0.00000 -0.00000 -0.00000 -0.00337 D105 0.00283 -0.00000 0.00000 -0.00000 0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 -0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14152 D108 -0.00133 -0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.535696D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582860 5.331213 7.264135 2 9 0 -1.125987 7.964975 3.820203 3 9 0 3.877129 9.621365 3.832077 4 8 0 3.100040 5.639932 4.899417 5 1 0 3.275055 5.388970 3.970576 6 7 0 5.296555 7.400544 0.961297 7 7 0 4.416013 5.999729 2.488756 8 7 0 4.967715 7.072037 3.097035 9 7 0 2.037245 7.549116 8.475044 10 7 0 -0.334691 9.377300 15.478926 11 6 0 4.635382 6.244785 1.209161 12 6 0 5.483608 7.895692 2.170864 13 6 0 4.926130 7.189492 4.545754 14 6 0 3.519076 6.945278 5.055739 15 6 0 2.407035 8.020752 4.910695 16 6 0 1.047497 7.532814 4.565265 17 6 0 0.103330 8.392351 4.139248 18 6 0 0.339789 9.824222 4.264389 19 6 0 1.628899 10.191365 4.201986 20 6 0 2.656151 9.361253 4.347054 21 6 0 3.043498 7.598254 6.287087 22 6 0 2.260639 6.935971 7.350808 23 6 0 0.956767 5.544718 8.846184 24 6 0 1.298764 6.773334 9.341064 25 6 0 0.947362 7.316158 10.666790 26 6 0 0.338699 6.517178 11.643196 27 6 0 0.005263 7.042957 12.881122 28 6 0 0.283821 8.385911 13.160690 29 6 0 0.896914 9.192546 12.196429 30 6 0 1.224972 8.656950 10.959960 31 6 0 -0.058797 8.935559 14.445036 32 1 0 4.306279 5.565841 0.436139 33 1 0 5.967379 8.828035 2.423271 34 1 0 0.817127 6.480106 4.671908 35 1 0 -0.478055 10.459512 4.598585 36 1 0 3.666288 8.391680 6.688363 37 1 0 0.375576 4.764130 9.314516 38 1 0 0.129965 5.471826 11.442358 39 1 0 -0.464825 6.421791 13.635132 40 1 0 1.110938 10.231566 12.420686 41 1 0 1.699872 9.271321 10.204322 42 1 0 5.297163 8.175366 4.815679 43 1 0 5.570562 6.422108 4.984052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112263 0.000000 3 F 5.953830 5.270194 0.000000 4 O 2.826488 4.942655 4.194626 0.000000 5 H 3.703295 5.101725 4.277247 0.977936 0.000000 6 N 7.602594 7.052728 3.897203 4.840788 4.145920 7 N 5.592666 6.028989 3.900148 2.769933 1.967385 8 N 5.643796 6.201090 2.868577 2.964409 2.541828 9 N 2.567461 5.643271 5.407081 4.190420 5.146711 10 N 9.355780 11.770583 12.387416 11.734194 12.703510 11 C 6.842164 6.555148 4.342341 4.042414 3.195046 12 C 6.908966 6.812626 2.884155 4.267887 3.794777 13 C 4.692574 6.144584 2.742944 2.420913 2.509732 14 C 3.351291 4.913547 2.964285 1.379840 1.912909 15 C 3.667638 3.697909 2.426222 2.479654 2.926356 16 C 3.523857 2.337929 3.592552 2.812045 3.148292 17 C 4.617846 1.340022 3.980753 4.139316 4.371338 18 C 5.543540 2.408858 3.569429 5.052774 5.326686 19 C 5.744559 3.562579 2.348675 4.833860 5.081966 20 C 5.089454 4.065924 1.350424 3.788189 4.037798 21 C 2.868373 4.858457 3.288615 2.400801 3.209482 22 C 1.744174 4.999325 4.712308 2.897176 3.853339 23 C 1.714776 5.954494 7.091462 4.492177 5.400951 24 C 2.544417 6.146489 6.716262 4.925182 5.887642 25 C 3.990229 7.183000 7.785295 6.380152 7.346529 26 C 4.704319 8.089538 9.119761 7.339830 8.292414 27 C 6.080248 9.177695 10.174710 8.674891 9.634575 28 C 6.766686 9.455656 10.072797 9.149870 10.118663 29 C 6.301423 8.704034 8.889766 8.409590 9.369493 30 C 4.984750 7.548639 7.666208 7.024845 7.983359 31 C 8.200712 10.722313 11.340050 10.581032 11.550202 32 H 7.354835 6.835002 5.306961 4.623998 3.686048 33 H 7.408491 7.280944 2.642584 4.951458 4.633566 34 H 2.936996 2.589581 4.465023 2.443224 2.779182 35 H 6.136121 2.692287 4.500850 6.010126 6.339608 36 H 3.746818 5.601278 3.116881 3.330628 4.068869 37 H 2.446053 6.533573 8.118543 5.261447 6.111881 38 H 4.425858 8.117294 9.443320 7.187467 8.107156 39 H 6.780264 9.957478 11.188821 9.467432 10.414272 40 H 7.129248 9.171127 9.043691 9.033776 9.976898 41 H 4.917605 7.102745 6.743032 6.579473 7.510888 42 H 5.280169 6.503237 2.252750 3.356008 3.545014 43 H 4.721292 6.969846 3.798684 2.592767 2.713643 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191554 6.625313 6.143145 0.000000 10 N 15.696498 14.238037 13.665320 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825895 15.431800 12 C 1.320307 2.198976 1.342515 7.193068 14.599736 13 C 3.609721 2.430431 1.454067 4.890225 12.328706 14 C 4.486775 2.878882 2.439497 3.775194 11.375811 15 C 4.932720 3.739828 3.278186 3.614384 11.002036 16 C 5.573202 4.243718 4.211428 4.033142 11.154397 17 C 6.168682 5.200769 5.147007 4.821846 11.390799 18 C 6.430720 5.864744 5.509532 5.078098 11.243687 19 C 5.634043 5.317234 4.700937 5.040560 11.475529 20 C 4.720112 4.224953 3.485166 4.550515 11.526664 21 C 5.786138 4.343546 3.762439 2.408758 9.953245 22 C 7.089320 5.400161 5.043943 1.299907 8.874803 23 C 9.189630 7.251918 7.174478 2.307117 7.768514 24 C 9.305709 7.567683 7.248332 1.377382 6.864559 25 C 10.635751 8.980243 8.574615 2.458834 5.389677 26 C 11.809472 10.034740 9.735118 3.739938 4.831830 27 C 13.046373 11.337738 10.970648 4.878388 3.509033 28 C 13.225870 11.690126 11.177758 5.072475 2.596079 29 C 12.198209 10.808194 10.191513 4.224917 3.510808 30 C 10.868744 9.434239 8.851308 2.839347 4.834512 31 C 14.589286 13.099452 12.550524 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585213 16.197261 33 H 2.150605 3.226506 2.129980 7.328406 14.507512 34 H 5.889067 4.236613 4.478614 4.134647 11.247758 35 H 7.478855 6.949312 6.586808 5.461141 10.934969 36 H 6.036506 4.890830 4.041387 2.560454 9.708413 37 H 10.047038 8.027629 8.066675 3.349926 7.732126 38 H 11.843405 9.940618 9.777981 4.093630 5.635825 39 H 13.956273 12.175484 11.873786 5.844461 3.485906 40 H 12.524043 11.290491 10.572976 4.860214 3.488903 41 H 10.093039 8.809693 8.125834 2.463781 5.654391 42 H 3.931489 3.305207 2.068721 4.940668 12.118880 43 H 4.149093 2.781706 2.084866 5.093280 12.399498 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617344 1.516419 0.000000 15 C 4.671288 4.121604 2.677688 1.553807 0.000000 16 C 5.078914 5.054100 3.893847 2.587367 1.485176 17 C 5.808351 5.750531 4.987135 3.821164 2.457697 18 C 6.371727 5.878857 5.296743 4.361469 2.818461 19 C 5.794085 4.924871 4.472264 3.852108 2.412327 20 C 4.845214 3.857225 3.147830 2.661542 1.475362 21 C 5.491020 4.794361 2.596850 1.472674 1.574181 22 C 6.620949 6.175793 3.877814 2.617459 2.674385 23 C 8.505670 8.401148 6.079048 4.784817 4.870534 24 C 8.805692 8.377612 6.027102 4.829426 4.734183 25 C 10.207648 9.648531 7.301625 6.183459 5.979944 26 C 11.287371 10.867174 8.477630 7.327527 7.201758 27 C 12.582120 12.060226 9.680638 8.578638 8.381664 28 C 12.898044 12.167761 9.858985 8.844916 8.526653 29 C 11.974368 11.100971 8.875789 7.931923 7.532296 30 C 10.607898 9.796107 7.549440 6.561445 6.196421 31 C 14.299089 13.507586 11.220251 10.243109 9.890443 32 H 1.080202 3.134259 4.461994 4.885001 5.445673 33 H 3.149835 1.080281 2.876448 4.058182 4.417582 34 H 5.159947 5.480433 4.171695 2.768436 2.226750 35 H 7.443074 6.928811 6.316726 5.341898 3.790607 36 H 5.964055 4.894533 2.761020 2.186140 2.209844 37 H 9.275508 9.323650 7.023604 5.725048 5.841751 38 H 11.207790 10.977123 8.574189 7.378756 7.371886 39 H 13.433101 12.999450 10.595686 9.473727 9.323093 40 H 12.410254 11.385755 9.264149 8.416725 7.935208 41 H 9.934286 8.985848 6.838285 5.935308 5.485115 42 H 4.143919 2.666089 1.087416 2.175394 2.895820 43 H 3.893046 3.176955 1.093744 2.118358 3.545271 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456650 0.000000 19 C 2.745522 2.359608 1.341825 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636849 3.726713 4.044290 3.615655 2.649893 22 C 3.096318 4.133902 4.643020 4.572938 3.880846 23 C 4.720914 5.567102 6.299815 6.603913 6.139709 24 C 4.842334 5.577560 6.000015 6.180780 5.786187 25 C 6.106191 6.669287 6.902917 7.108094 6.858676 26 C 7.185472 7.738275 8.085995 8.398563 8.166580 27 C 8.395218 8.845950 9.060652 9.374223 9.232119 28 C 8.671350 9.023250 9.011994 9.237277 9.179294 29 C 7.811021 8.135616 7.976632 8.089781 8.045872 30 C 6.495175 6.917384 6.853958 6.941743 6.802561 31 C 10.039993 10.321368 10.227129 10.456837 10.465247 32 H 5.615899 6.274309 6.965798 6.537999 5.694148 33 H 5.520052 6.125478 6.004322 4.883125 3.866457 34 H 1.082884 2.109482 3.402504 3.827955 3.433445 35 H 3.300602 2.195940 1.088186 2.160659 3.330568 36 H 3.478975 4.380943 4.358144 3.684005 2.728035 37 H 5.538273 6.326255 7.149097 7.560665 7.142145 38 H 7.237676 7.865469 8.397060 8.771764 8.476592 39 H 9.261964 9.714820 10.001738 10.371963 10.229825 40 H 8.306318 8.542845 8.202790 8.235103 8.266115 41 H 5.936915 6.332982 6.118686 6.072853 5.935498 42 H 4.305258 5.242189 5.253400 4.230488 2.932726 43 H 4.676235 5.872493 6.281185 5.509594 4.187855 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540215 1.475023 0.000000 26 C 6.096931 4.721634 3.025055 2.507419 1.400788 27 C 7.281519 5.973486 4.408038 3.778604 2.421870 28 C 7.448667 6.305939 5.209625 4.268496 2.793599 29 C 6.486132 5.516513 4.953218 3.763931 2.421398 30 C 5.124804 4.130418 3.771733 2.484810 1.400264 31 C 8.829765 7.726979 6.623920 5.706901 4.232016 32 H 6.321306 7.339928 9.052543 9.476332 10.909269 33 H 4.999051 6.449841 8.782950 8.594976 9.769439 34 H 2.969139 3.077019 4.280074 4.703082 6.054301 35 H 4.841401 5.243139 6.652519 6.263872 6.981088 36 H 1.085548 2.129266 4.483625 3.906537 4.937326 37 H 4.931064 3.482313 1.080016 2.211308 2.944220 38 H 6.291835 4.839863 2.725625 2.734127 2.161297 39 H 8.227160 6.869153 5.071903 4.655411 3.406643 40 H 6.949112 6.155195 5.896387 4.634514 3.406246 41 H 4.466454 3.729727 4.035383 2.673208 2.145417 42 H 2.752654 4.145293 6.481074 6.199354 7.341288 43 H 3.076893 4.101363 6.080541 6.111887 7.380164 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926644 13.249838 13.639911 12.770324 11.392990 33 H 11.046678 12.169633 12.156911 11.016220 9.767023 34 H 6.987784 8.268441 8.716417 7.998882 6.666677 35 H 8.113915 8.972561 8.842506 7.824510 6.827636 36 H 6.255955 7.319318 7.302886 6.216881 4.927163 37 H 2.915011 4.248631 5.283822 5.309245 4.310802 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874003 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083499 42 H 8.599473 9.712771 9.737409 8.652879 7.386938 43 H 8.469098 9.680997 9.932953 9.029767 7.719465 31 32 33 34 35 31 C 0.000000 32 H 15.055168 0.000000 33 H 13.448018 4.165316 0.000000 34 H 10.114867 5.563434 6.090503 0.000000 35 H 9.972502 8.010232 6.995522 4.185516 0.000000 36 H 8.621951 6.890955 4.865843 3.979689 5.081208 37 H 6.626593 9.742625 9.760780 4.969240 7.443525 38 H 4.587935 11.772310 11.255375 6.879522 8.490225 39 H 2.672046 14.060921 13.147969 9.054623 9.897603 40 H 2.673183 13.251738 11.202822 8.614136 7.985118 41 H 4.603185 10.767605 8.885542 6.259211 6.130207 42 H 11.044850 5.193442 2.568809 4.792212 6.214305 43 H 11.292357 4.797408 3.536035 4.764025 7.282511 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605422 2.255853 0.000000 39 H 8.318904 4.703386 2.462614 0.000000 40 H 6.540223 6.331027 4.957273 4.297940 0.000000 41 H 4.123412 4.781244 4.293426 4.957438 2.486199 42 H 2.492687 7.489865 8.827340 10.679807 8.921242 43 H 3.226476 6.963453 8.497814 10.548321 9.471205 41 42 43 41 H 0.000000 42 H 6.571080 0.000000 43 H 7.095877 1.782416 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): 0.3255871 0.0636694 0.0617262 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 2864.6318233582 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000031 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 565. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2078 304. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2418 1995. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001653 -0.000000502 0.000000002 2 9 -0.000000590 -0.000002198 0.000000427 3 9 -0.000001768 0.000001348 -0.000000163 4 8 0.000001192 0.000000745 -0.000000230 5 1 0.000001197 0.000000908 -0.000000186 6 7 -0.000000601 0.000002416 -0.000000428 7 7 0.000000626 0.000001846 -0.000000376 8 7 -0.000000101 0.000002082 -0.000000331 9 7 0.000000161 -0.000000179 0.000000052 10 7 -0.000000282 -0.000002085 0.000000399 11 6 0.000000296 0.000001959 -0.000000364 12 6 -0.000000726 0.000002544 -0.000000348 13 6 -0.000000018 0.000002067 -0.000000314 14 6 0.000000192 0.000000938 -0.000000138 15 6 -0.000000500 0.000000257 0.000000143 16 6 -0.000000232 -0.000000725 0.000000083 17 6 -0.000000921 -0.000001337 0.000000216 18 6 -0.000001937 -0.000001079 0.000000342 19 6 -0.000002323 -0.000000326 0.000000190 20 6 -0.000001483 0.000000455 -0.000000029 21 6 -0.000000001 0.000000679 -0.000000221 22 6 0.000000479 0.000000117 -0.000000020 23 6 0.000001655 -0.000000945 0.000000113 24 6 0.000000909 -0.000000633 0.000000039 25 6 0.000000625 -0.000001005 0.000000154 26 6 0.000001337 -0.000001455 0.000000109 27 6 0.000001037 -0.000001881 0.000000190 28 6 0.000000172 -0.000001518 0.000000274 29 6 -0.000000451 -0.000001067 0.000000125 30 6 -0.000000279 -0.000000885 0.000000146 31 6 -0.000000059 -0.000001879 0.000000312 32 1 0.000000668 0.000001768 -0.000000317 33 1 -0.000001386 0.000002880 -0.000000388 34 1 0.000000521 -0.000000866 0.000000113 35 1 -0.000002268 -0.000001836 0.000000400 36 1 -0.000000606 0.000001042 -0.000000131 37 1 0.000002295 -0.000001356 0.000000091 38 1 0.000002018 -0.000001589 0.000000167 39 1 0.000001591 -0.000002110 0.000000283 40 1 -0.000001217 -0.000000965 0.000000254 41 1 -0.000000797 -0.000000472 0.000000159 42 1 -0.000000675 0.000002319 -0.000000347 43 1 0.000000597 0.000002522 -0.000000449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002880 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 0.000000138 RMS 0.000000035 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= 2.00D-11 DEPred=-4.54D-11 R=-4.41D-01 Trust test=-4.41D-01 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-2.47260707D-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: 0.70854 0.29146 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 0.00000 -0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 -0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 -0.00000 0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 -0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 0.00000 -0.00000 0.00000 2.49502 R9 2.55234 -0.00000 -0.00000 0.00000 -0.00000 2.55234 R10 2.49668 -0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 -0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 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D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 -0.00000 0.00000 0.00000 3.14124 D111 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 -0.00000 0.00000 -0.00000 0.00091 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=-4.590877D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582866 5.331209 7.264138 2 9 0 -1.125989 7.964972 3.820208 3 9 0 3.877126 9.621364 3.832075 4 8 0 3.100041 5.639931 4.899416 5 1 0 3.275055 5.388970 3.970574 6 7 0 5.296558 7.400546 0.961296 7 7 0 4.416010 5.999733 2.488753 8 7 0 4.967715 7.072039 3.097034 9 7 0 2.037244 7.549115 8.475043 10 7 0 -0.334693 9.377304 15.478924 11 6 0 4.635381 6.244789 1.209159 12 6 0 5.483612 7.895693 2.170863 13 6 0 4.926129 7.189493 4.545753 14 6 0 3.519076 6.945278 5.055738 15 6 0 2.407034 8.020750 4.910695 16 6 0 1.047496 7.532812 4.565266 17 6 0 0.103328 8.392348 4.139251 18 6 0 0.339786 9.824219 4.264394 19 6 0 1.628896 10.191363 4.201989 20 6 0 2.656149 9.361252 4.347054 21 6 0 3.043499 7.598252 6.287087 22 6 0 2.260640 6.935969 7.350808 23 6 0 0.956772 5.544715 8.846187 24 6 0 1.298766 6.773333 9.341065 25 6 0 0.947362 7.316158 10.666790 26 6 0 0.338692 6.517181 11.643193 27 6 0 0.005255 7.042961 12.881119 28 6 0 0.283819 8.385913 13.160689 29 6 0 0.896920 9.192545 12.196430 30 6 0 1.224978 8.656949 10.959961 31 6 0 -0.058799 8.935562 14.445034 32 1 0 4.306276 5.565847 0.436136 33 1 0 5.967386 8.828034 2.423272 34 1 0 0.817128 6.480104 4.671908 35 1 0 -0.478057 10.459508 4.598591 36 1 0 3.666288 8.391679 6.688363 37 1 0 0.375584 4.764125 9.314520 38 1 0 0.129952 5.471830 11.442355 39 1 0 -0.464839 6.421797 13.635127 40 1 0 1.110949 10.231564 12.420688 41 1 0 1.699884 9.271317 10.204325 42 1 0 5.297162 8.175367 4.815678 43 1 0 5.570563 6.422110 4.984051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112266 0.000000 3 F 5.953832 5.270193 0.000000 4 O 2.826489 4.942655 4.194626 0.000000 5 H 3.703296 5.101724 4.277246 0.977936 0.000000 6 N 7.602597 7.052734 3.897203 4.840789 4.145922 7 N 5.592668 6.028988 3.900144 2.769933 1.967385 8 N 5.643798 6.201092 2.868576 2.964409 2.541829 9 N 2.567461 5.643268 5.407082 4.190421 5.146711 10 N 9.355780 11.770578 12.387416 11.734195 12.703511 11 C 6.842167 6.555150 4.342338 4.042415 3.195048 12 C 6.908969 6.812632 2.884157 4.267889 3.794779 13 C 4.692574 6.144585 2.742944 2.420913 2.509733 14 C 3.351292 4.913547 2.964286 1.379840 1.912909 15 C 3.667640 3.697909 2.426222 2.479655 2.926355 16 C 3.523860 2.337929 3.592551 2.812045 3.148291 17 C 4.617849 1.340022 3.980752 4.139317 4.371336 18 C 5.543542 2.408858 3.569429 5.052775 5.326685 19 C 5.744560 3.562578 2.348675 4.833860 5.081965 20 C 5.089456 4.065924 1.350424 3.788189 4.037797 21 C 2.868373 4.858457 3.288617 2.400802 3.209482 22 C 1.744174 4.999324 4.712309 2.897176 3.853339 23 C 1.714776 5.954495 7.091464 4.492179 5.400953 24 C 2.544416 6.146487 6.716263 4.925183 5.887643 25 C 3.990229 7.182996 7.785295 6.380154 7.346530 26 C 4.704319 8.089530 9.119761 7.339833 8.292416 27 C 6.080248 9.177686 10.174711 8.674893 9.634577 28 C 6.766686 9.455651 10.072797 9.149871 10.118664 29 C 6.301423 8.704033 8.889766 8.409591 9.369493 30 C 4.984750 7.548640 7.666208 7.024846 7.983359 31 C 8.200713 10.722308 11.340050 10.581034 11.550204 32 H 7.354838 6.835002 5.306957 4.623999 3.686049 33 H 7.408494 7.280952 2.642591 4.951460 4.633568 34 H 2.937000 2.589581 4.465022 2.443224 2.779181 35 H 6.136122 2.692287 4.500850 6.010126 6.339607 36 H 3.746818 5.601278 3.116883 3.330628 4.068869 37 H 2.446053 6.533575 8.118544 5.261448 6.111883 38 H 4.425858 8.117282 9.443320 7.187470 8.107159 39 H 6.780264 9.957468 11.188821 9.467435 10.414275 40 H 7.129249 9.171128 9.043691 9.033776 9.976898 41 H 4.917605 7.102750 6.743032 6.579473 7.510887 42 H 5.280169 6.503237 2.252750 3.356008 3.545014 43 H 4.721291 6.969846 3.798684 2.592768 2.713645 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191556 6.625313 6.143146 0.000000 10 N 15.696499 14.238037 13.665321 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431801 12 C 1.320307 2.198976 1.342515 7.193070 14.599737 13 C 3.609721 2.430432 1.454067 4.890226 12.328707 14 C 4.486777 2.878881 2.439497 3.775194 11.375812 15 C 4.932722 3.739826 3.278186 3.614383 11.002035 16 C 5.573205 4.243716 4.211429 4.033140 11.154395 17 C 6.168687 5.200767 5.147008 4.821843 11.390794 18 C 6.430725 5.864742 5.509533 5.078093 11.243680 19 C 5.634047 5.317231 4.700938 5.040557 11.475523 20 C 4.720115 4.224950 3.485166 4.550514 11.526661 21 C 5.786139 4.343546 3.762439 2.408758 9.953245 22 C 7.089322 5.400161 5.043944 1.299907 8.874803 23 C 9.189633 7.251919 7.174479 2.307117 7.768515 24 C 9.305711 7.567684 7.248333 1.377382 6.864559 25 C 10.635752 8.980244 8.574616 2.458834 5.389677 26 C 11.809475 10.034742 9.735120 3.739939 4.831830 27 C 13.046375 11.337740 10.970650 4.878388 3.509033 28 C 13.225871 11.690127 11.177759 5.072475 2.596080 29 C 12.198209 10.808193 10.191512 4.224917 3.510808 30 C 10.868745 9.434238 8.851308 2.839347 4.834512 31 C 14.589287 13.099453 12.550525 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585213 16.197261 33 H 2.150605 3.226506 2.129980 7.328409 14.507513 34 H 5.889070 4.236611 4.478615 4.134647 11.247758 35 H 7.478860 6.949310 6.586810 5.461136 10.934960 36 H 6.036507 4.890829 4.041386 2.560454 9.708413 37 H 10.047041 8.027631 8.066676 3.349926 7.732127 38 H 11.843409 9.940621 9.777985 4.093631 5.635825 39 H 13.956276 12.175487 11.873789 5.844462 3.485906 40 H 12.524042 11.290489 10.572974 4.860213 3.488903 41 H 10.093038 8.809691 8.125831 2.463780 5.654391 42 H 3.931489 3.305207 2.068721 4.940668 12.118880 43 H 4.149093 2.781709 2.084866 5.093280 12.399499 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617346 1.516419 0.000000 15 C 4.671288 4.121607 2.677688 1.553807 0.000000 16 C 5.078915 5.054104 3.893847 2.587367 1.485176 17 C 5.808352 5.750537 4.987135 3.821164 2.457697 18 C 6.371728 5.878863 5.296743 4.361469 2.818461 19 C 5.794085 4.924876 4.472264 3.852108 2.412327 20 C 4.845213 3.857229 3.147829 2.661542 1.475362 21 C 5.491020 4.794363 2.596849 1.472674 1.574181 22 C 6.620950 6.175795 3.877814 2.617460 2.674385 23 C 8.505673 8.401150 6.079049 4.784818 4.870535 24 C 8.805694 8.377614 6.027103 4.829427 4.734183 25 C 10.207649 9.648533 7.301625 6.183459 5.979943 26 C 11.287374 10.867177 8.477632 7.327529 7.201756 27 C 12.582122 12.060229 9.680640 8.578640 8.381663 28 C 12.898045 12.167762 9.858985 8.844916 8.526651 29 C 11.974367 11.100971 8.875788 7.931922 7.532296 30 C 10.607898 9.796107 7.549438 6.561444 6.196421 31 C 14.299090 13.507587 11.220251 10.243110 9.890442 32 H 1.080202 3.134259 4.461994 4.885001 5.445673 33 H 3.149835 1.080281 2.876448 4.058185 4.417588 34 H 5.159948 5.480437 4.171695 2.768436 2.226750 35 H 7.443075 6.928818 6.316726 5.341898 3.790607 36 H 5.964055 4.894535 2.761019 2.186140 2.209844 37 H 9.275511 9.323652 7.023604 5.725049 5.841752 38 H 11.207794 10.977128 8.574194 7.378759 7.371884 39 H 13.433103 12.999453 10.595689 9.473728 9.323091 40 H 12.410253 11.385753 9.264146 8.416724 7.935208 41 H 9.934285 8.985847 6.838281 5.935307 5.485116 42 H 4.143919 2.666088 1.087416 2.175393 2.895819 43 H 3.893047 3.176953 1.093744 2.118358 3.545271 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745521 2.359607 1.341824 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636849 3.726713 4.044290 3.615654 2.649893 22 C 3.096318 4.133901 4.643019 4.572937 3.880846 23 C 4.720916 5.567103 6.299815 6.603913 6.139710 24 C 4.842334 5.577558 6.000012 6.180778 5.786187 25 C 6.106190 6.669284 6.902912 7.108090 6.858675 26 C 7.185469 7.738269 8.085987 8.398557 8.166578 27 C 8.395214 8.845943 9.060643 9.374217 9.232116 28 C 8.671348 9.023246 9.011988 9.237272 9.179291 29 C 7.811021 8.135615 7.976629 8.089778 8.045871 30 C 6.495176 6.917384 6.853956 6.941741 6.802561 31 C 10.039991 10.321363 10.227122 10.456832 10.465245 32 H 5.615898 6.274308 6.965798 6.537997 5.694146 33 H 5.520059 6.125486 6.004331 4.883133 3.866464 34 H 1.082884 2.109482 3.402504 3.827955 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478975 4.380943 4.358144 3.684004 2.728036 37 H 5.538276 6.326257 7.149098 7.560666 7.142147 38 H 7.237671 7.865460 8.397050 8.771757 8.476589 39 H 9.261959 9.714811 10.001727 10.371955 10.229822 40 H 8.306319 8.542846 8.202790 8.235102 8.266114 41 H 5.936918 6.332985 6.118689 6.072855 5.935499 42 H 4.305257 5.242189 5.253399 4.230488 2.932725 43 H 4.676235 5.872494 6.281184 5.509594 4.187855 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612667 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096932 4.721635 3.025055 2.507419 1.400788 27 C 7.281520 5.973486 4.408038 3.778604 2.421870 28 C 7.448667 6.305939 5.209625 4.268496 2.793599 29 C 6.486132 5.516513 4.953218 3.763931 2.421398 30 C 5.124804 4.130418 3.771734 2.484810 1.400264 31 C 8.829765 7.726979 6.623920 5.706901 4.232016 32 H 6.321305 7.339929 9.052546 9.476333 10.909270 33 H 4.999054 6.449844 8.782953 8.594979 9.769442 34 H 2.969139 3.077019 4.280077 4.703082 6.054301 35 H 4.841400 5.243137 6.652518 6.263868 6.981082 36 H 1.085548 2.129266 4.483625 3.906537 4.937326 37 H 4.931064 3.482313 1.080016 2.211308 2.944221 38 H 6.291837 4.839864 2.725624 2.734128 2.161297 39 H 8.227161 6.869154 5.071903 4.655411 3.406643 40 H 6.949111 6.155194 5.896387 4.634514 3.406246 41 H 4.466453 3.729726 4.035384 2.673208 2.145417 42 H 2.752653 4.145293 6.481074 6.199354 7.341288 43 H 3.076892 4.101363 6.080542 6.111888 7.380165 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926646 13.249839 13.639911 12.770323 11.392989 33 H 11.046682 12.169636 12.156912 11.016220 9.767024 34 H 6.987782 8.268439 8.716417 7.998883 6.666679 35 H 8.113904 8.972549 8.842498 7.824507 6.827633 36 H 6.255956 7.319319 7.302885 6.216880 4.927161 37 H 2.915010 4.248631 5.283823 5.309246 4.310803 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874003 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083499 42 H 8.599475 9.712772 9.737409 8.652877 7.386935 43 H 8.469102 9.681001 9.932955 9.029765 7.719463 31 32 33 34 35 31 C 0.000000 32 H 15.055168 0.000000 33 H 13.448019 4.165316 0.000000 34 H 10.114866 5.563433 6.090509 0.000000 35 H 9.972494 8.010231 6.995531 4.185516 0.000000 36 H 8.621951 6.890954 4.865845 3.979689 5.081207 37 H 6.626594 9.742628 9.760783 4.969244 7.443525 38 H 4.587935 11.772314 11.255380 6.879518 8.490212 39 H 2.672046 14.060923 13.147972 9.054620 9.897589 40 H 2.673183 13.251736 11.202821 8.614138 7.985117 41 H 4.603185 10.767605 8.885542 6.259215 6.130210 42 H 11.044850 5.193442 2.568809 4.792211 6.214304 43 H 11.292358 4.797409 3.536032 4.764026 7.282511 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605424 2.255851 0.000000 39 H 8.318905 4.703386 2.462614 0.000000 40 H 6.540221 6.331029 4.957273 4.297940 0.000000 41 H 4.123409 4.781245 4.293426 4.957438 2.486199 42 H 2.492686 7.489865 8.827344 10.679810 8.921238 43 H 3.226475 6.963453 8.497821 10.548327 9.471202 41 42 43 41 H 0.000000 42 H 6.571075 0.000000 43 H 7.095872 1.782416 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): 0.3255871 0.0636694 0.0617262 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 2864.6317002052 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000009 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1496. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2304 1639. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 605. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2304 1639. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 2 cycles NFock= 2 Conv=0.95D-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 0.000001608 -0.000000516 -0.000000139 2 9 -0.000000553 -0.000002209 0.000000422 3 9 -0.000001738 0.000001355 -0.000000145 4 8 0.000001150 0.000000774 -0.000000223 5 1 0.000001212 0.000000894 -0.000000178 6 7 -0.000000574 0.000002472 -0.000000484 7 7 0.000000701 0.000001747 -0.000000320 8 7 -0.000000157 0.000002038 -0.000000361 9 7 0.000000167 -0.000000224 0.000000138 10 7 -0.000000275 -0.000002101 0.000000412 11 6 0.000000273 0.000001971 -0.000000230 12 6 -0.000000809 0.000002598 -0.000000366 13 6 -0.000000006 0.000002058 -0.000000301 14 6 0.000000236 0.000000953 -0.000000141 15 6 -0.000000482 0.000000158 0.000000108 16 6 -0.000000282 -0.000000696 0.000000126 17 6 -0.000000963 -0.000001231 0.000000217 18 6 -0.000001996 -0.000001218 0.000000315 19 6 -0.000002412 -0.000000155 0.000000156 20 6 -0.000001386 0.000000383 0.000000041 21 6 -0.000000040 0.000000643 -0.000000255 22 6 0.000000523 0.000000114 0.000000074 23 6 0.000001660 -0.000000891 0.000000094 24 6 0.000000969 -0.000000557 0.000000009 25 6 0.000000615 -0.000000991 0.000000181 26 6 0.000001426 -0.000001450 0.000000012 27 6 0.000001078 -0.000002051 0.000000179 28 6 0.000000189 -0.000001544 0.000000223 29 6 -0.000000426 -0.000000965 -0.000000031 30 6 -0.000000332 -0.000000953 0.000000072 31 6 -0.000000121 -0.000001772 0.000000508 32 1 0.000000688 0.000001769 -0.000000322 33 1 -0.000001405 0.000002914 -0.000000396 34 1 0.000000528 -0.000000898 0.000000141 35 1 -0.000002222 -0.000001844 0.000000374 36 1 -0.000000616 0.000001062 -0.000000148 37 1 0.000002283 -0.000001351 0.000000072 38 1 0.000002059 -0.000001589 0.000000198 39 1 0.000001621 -0.000002137 0.000000339 40 1 -0.000001265 -0.000000924 0.000000260 41 1 -0.000000864 -0.000000465 0.000000163 42 1 -0.000000665 0.000002318 -0.000000349 43 1 0.000000602 0.000002511 -0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002914 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 0.000000271 RMS 0.000000062 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= -1.09D-11 DEPred=-4.59D-12 R= 2.38D+00 Trust test= 2.38D+00 RLast= 2.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-5.89411344D-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= 2.24700268D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 -0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 -0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 -0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 -0.00000 0.00000 -0.00000 -0.00000 2.60287 R15 2.18766 0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 -0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 -0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 -0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 -0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 -0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 -0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 -0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 -0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 -0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 -0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71822 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 0.00000 0.00000 0.00000 0.00000 1.87133 A3 1.79418 -0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A7 2.27677 0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 -0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 -0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90258 -0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 -0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 -0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10533 -0.00000 0.00000 0.00000 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-0.00600 D96 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14050 D99 3.12769 -0.00000 0.00000 -0.00001 -0.00001 3.12768 D100 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00898 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14006 -0.00000 0.00000 0.00000 0.00000 -3.14006 D103 3.13534 -0.00000 0.00000 -0.00000 -0.00000 3.13533 D104 -0.00337 -0.00000 0.00000 -0.00000 -0.00000 -0.00337 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.099508D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582820 5.331231 7.264122 2 9 0 -1.125979 7.965000 3.820164 3 9 0 3.877147 9.621368 3.832093 4 8 0 3.100024 5.639937 4.899417 5 1 0 3.275053 5.388968 3.970580 6 7 0 5.296555 7.400529 0.961306 7 7 0 4.416035 5.999705 2.488770 8 7 0 4.967718 7.072025 3.097045 9 7 0 2.037236 7.549120 8.475044 10 7 0 -0.334660 9.377277 15.478948 11 6 0 4.635401 6.244760 1.209174 12 6 0 5.483599 7.895686 2.170871 13 6 0 4.926126 7.189485 4.545763 14 6 0 3.519068 6.945280 5.055741 15 6 0 2.407033 8.020761 4.910689 16 6 0 1.047495 7.532830 4.565248 17 6 0 0.103337 8.392370 4.139220 18 6 0 0.339802 9.824240 4.264362 19 6 0 1.628914 10.191379 4.201972 20 6 0 2.656160 9.361261 4.347053 21 6 0 3.043486 7.598258 6.287085 22 6 0 2.260619 6.935979 7.350803 23 6 0 0.956733 5.544733 8.846174 24 6 0 1.298749 6.773341 9.341061 25 6 0 0.947357 7.316159 10.666792 26 6 0 0.338748 6.517160 11.643216 27 6 0 0.005321 7.042933 12.881147 28 6 0 0.283834 8.385899 13.160702 29 6 0 0.896875 9.192552 12.196422 30 6 0 1.224925 8.656963 10.959949 31 6 0 -0.058774 8.935540 14.445054 32 1 0 4.306311 5.565807 0.436154 33 1 0 5.967354 8.828037 2.423275 34 1 0 0.817119 6.480123 4.671890 35 1 0 -0.478043 10.459534 4.598546 36 1 0 3.666278 8.391682 6.688364 37 1 0 0.375530 4.764152 9.314500 38 1 0 0.130054 5.471798 11.442389 39 1 0 -0.464725 6.421753 13.635172 40 1 0 1.110865 10.231582 12.420670 41 1 0 1.699786 9.271347 10.204297 42 1 0 5.297163 8.175357 4.815688 43 1 0 5.570551 6.422099 4.984067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112259 0.000000 3 F 5.953826 5.270196 0.000000 4 O 2.826488 4.942652 4.194627 0.000000 5 H 3.703296 5.101730 4.277255 0.977936 0.000000 6 N 7.602585 7.052704 3.897212 4.840780 4.145911 7 N 5.592669 6.029006 3.900175 2.769935 1.967385 8 N 5.643796 6.201085 2.868587 2.964406 2.541823 9 N 2.567461 5.643296 5.407077 4.190418 5.146711 10 N 9.355778 11.770640 12.387418 11.734191 12.703510 11 C 6.842162 6.555150 4.342365 4.042411 3.195041 12 C 6.908959 6.812597 2.884151 4.267880 3.794768 13 C 4.692576 6.144582 2.742943 2.420913 2.509729 14 C 3.351292 4.913546 2.964284 1.379839 1.912910 15 C 3.667634 3.697908 2.426222 2.479654 2.926362 16 C 3.523852 2.337929 3.592553 2.812043 3.148299 17 C 4.617842 1.340022 3.980754 4.139314 4.371343 18 C 5.543536 2.408858 3.569429 5.052773 5.326691 19 C 5.744556 3.562579 2.348675 4.833861 5.081974 20 C 5.089450 4.065923 1.350425 3.788189 4.037805 21 C 2.868372 4.858461 3.288609 2.400800 3.209483 22 C 1.744174 4.999335 4.712303 2.897174 3.853340 23 C 1.714776 5.954508 7.091458 4.492176 5.400952 24 C 2.544416 6.146516 6.716258 4.925179 5.887642 25 C 3.990228 7.183038 7.785292 6.380149 7.346529 26 C 4.704318 8.089611 9.119759 7.339822 8.292408 27 C 6.080247 9.177770 10.174711 8.674883 9.634570 28 C 6.766684 9.455706 10.072797 9.149866 10.118662 29 C 6.301421 8.704052 8.889764 8.409591 9.369496 30 C 4.984749 7.548648 7.666204 7.024847 7.983363 31 C 8.200711 10.722367 11.340052 10.581029 11.550202 32 H 7.354833 6.835014 5.306991 4.623996 3.686046 33 H 7.408481 7.280899 2.642557 4.951449 4.633555 34 H 2.936991 2.589581 4.465025 2.443222 2.779189 35 H 6.136119 2.692285 4.500850 6.010125 6.339614 36 H 3.746819 5.601281 3.116870 3.330627 4.068869 37 H 2.446054 6.533582 8.118539 5.261447 6.111883 38 H 4.425857 8.117389 9.443318 7.187453 8.107145 39 H 6.780263 9.957573 11.188823 9.467422 10.414265 40 H 7.129247 9.171127 9.043690 9.033780 9.976904 41 H 4.917604 7.102721 6.743026 6.579480 7.510896 42 H 5.280173 6.503235 2.252744 3.356008 3.545011 43 H 4.721297 6.969844 3.798682 2.592769 2.713637 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350639 0.000000 9 N 8.191550 6.625319 6.143144 0.000000 10 N 15.696497 14.238041 13.665318 7.617265 0.000000 11 C 1.354388 1.321188 2.087788 7.825898 15.431805 12 C 1.320307 2.198976 1.342515 7.193061 14.599732 13 C 3.609721 2.430430 1.454067 4.890221 12.328699 14 C 4.486770 2.878889 2.439496 3.775193 11.375811 15 C 4.932712 3.739846 3.278188 3.614390 11.002050 16 C 5.573186 4.243736 4.211426 4.033157 11.154424 17 C 6.168662 5.200788 5.147003 4.821868 11.390844 18 C 6.430704 5.864766 5.509531 5.078119 11.243737 19 C 5.634034 5.317258 4.700941 5.040575 11.475564 20 C 4.720109 4.224977 3.485171 4.550520 11.526680 21 C 5.786133 4.343554 3.762439 2.408758 9.953247 22 C 7.089315 5.400166 5.043942 1.299907 8.874804 23 C 9.189623 7.251921 7.174476 2.307117 7.768512 24 C 9.305703 7.567686 7.248329 1.377382 6.864559 25 C 10.635746 8.980246 8.574612 2.458834 5.389677 26 C 11.809461 10.034735 9.735105 3.739935 4.831831 27 C 13.046365 11.337735 10.970637 4.878386 3.509034 28 C 13.225868 11.690130 11.177756 5.072476 2.596080 29 C 12.198211 10.808204 10.191519 4.224920 3.510809 30 C 10.868746 9.434250 8.851315 2.839352 4.834513 31 C 14.589285 13.099457 12.550522 6.477379 1.157662 32 H 2.150017 2.100842 3.128337 8.585218 16.197270 33 H 2.150605 3.226506 2.129980 7.328394 14.507503 34 H 5.889051 4.236627 4.478611 4.134660 11.247782 35 H 7.478837 6.949333 6.586808 5.461170 10.935035 36 H 6.036504 4.890837 4.041388 2.560451 9.708412 37 H 10.047031 8.027632 8.066674 3.349926 7.732122 38 H 11.843388 9.940605 9.777959 4.093623 5.635826 39 H 13.956261 12.175477 11.873770 5.844458 3.485907 40 H 12.524051 11.290507 10.572988 4.860219 3.488904 41 H 10.093046 8.809711 8.125849 2.463789 5.654391 42 H 3.931490 3.305208 2.068721 4.940666 12.118876 43 H 4.149097 2.781696 2.084865 5.093271 12.399481 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479921 2.539608 0.000000 14 C 4.066080 3.617337 1.516419 0.000000 15 C 4.671297 4.121591 2.677689 1.553808 0.000000 16 C 5.078920 5.054080 3.893846 2.587367 1.485176 17 C 5.808356 5.750505 4.987133 3.821164 2.457697 18 C 6.371736 5.878833 5.296743 4.361470 2.818461 19 C 5.794101 4.924853 4.472266 3.852110 2.412329 20 C 4.845230 3.857212 3.147831 2.661543 1.475362 21 C 5.491023 4.794355 2.596850 1.472674 1.574181 22 C 6.620950 6.175786 3.877814 2.617459 2.674386 23 C 8.505669 8.401140 6.079047 4.784817 4.870536 24 C 8.805693 8.377604 6.027098 4.829425 4.734188 25 C 10.207649 9.648524 7.301619 6.183457 5.979953 26 C 11.287367 10.867159 8.477611 7.327520 7.201772 27 C 12.582117 12.060213 9.680621 8.578632 8.381680 28 C 12.898047 12.167755 9.858978 8.844915 8.526664 29 C 11.974376 11.100972 8.875794 7.931926 7.532302 30 C 10.607906 9.796108 7.549447 6.561449 6.196424 31 C 14.299094 13.507582 11.220244 10.243109 9.890456 32 H 1.080202 3.134259 4.461993 4.885005 5.445688 33 H 3.149835 1.080281 2.876450 4.058171 4.417557 34 H 5.159949 5.480415 4.171694 2.768436 2.226749 35 H 7.443082 6.928788 6.316728 5.341900 3.790608 36 H 5.964059 4.894529 2.761020 2.186140 2.209844 37 H 9.275506 9.323643 7.023604 5.725049 5.841751 38 H 11.207779 10.977100 8.574159 7.378743 7.371902 39 H 13.433095 12.999432 10.595661 9.473718 9.323112 40 H 12.410267 11.385762 9.264163 8.416733 7.935211 41 H 9.934299 8.985857 6.838306 5.935318 5.485111 42 H 4.143920 2.666089 1.087415 2.175394 2.895821 43 H 3.893041 3.176963 1.093744 2.118358 3.545272 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456649 0.000000 19 C 2.745523 2.359609 1.341825 0.000000 20 C 2.445112 2.738403 2.363621 1.328675 0.000000 21 C 2.636851 3.726717 4.044294 3.615658 2.649892 22 C 3.096323 4.133910 4.643028 4.572944 3.880846 23 C 4.720920 5.567112 6.299824 6.603919 6.139709 24 C 4.842348 5.577582 6.000037 6.180795 5.786192 25 C 6.106211 6.669318 6.902949 7.108115 6.858685 26 C 7.185508 7.738332 8.086054 8.398602 8.166597 27 C 8.395254 8.846009 9.060713 9.374264 9.232137 28 C 8.671374 9.023290 9.012038 9.237307 9.179307 29 C 7.811029 8.135632 7.976650 8.089794 8.045878 30 C 6.495179 6.917392 6.853967 6.941750 6.802563 31 C 10.040019 10.321411 10.227176 10.456871 10.465263 32 H 5.615912 6.274324 6.965818 6.538023 5.694172 33 H 5.520020 6.125436 6.004279 4.883085 3.866426 34 H 1.082884 2.109482 3.402503 3.827957 3.433446 35 H 3.300602 2.195939 1.088186 2.160659 3.330568 36 H 3.478975 4.380946 4.358148 3.684007 2.728032 37 H 5.538277 6.326262 7.149103 7.560669 7.142145 38 H 7.237722 7.865542 8.397132 8.771811 8.476611 39 H 9.262010 9.714893 10.001813 10.372013 10.229848 40 H 8.306318 8.542846 8.202794 8.235107 8.266117 41 H 5.936901 6.332962 6.118666 6.072840 5.935491 42 H 4.305257 5.242188 5.253400 4.230489 2.932726 43 H 4.676234 5.872492 6.281185 5.509596 4.187856 21 22 23 24 25 21 C 0.000000 22 C 1.477494 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540214 1.475022 0.000000 26 C 6.096926 4.721631 3.025056 2.507418 1.400788 27 C 7.281516 5.973484 4.408038 3.778604 2.421869 28 C 7.448668 6.305939 5.209623 4.268495 2.793598 29 C 6.486137 5.516515 4.953214 3.763931 2.421398 30 C 5.124809 4.130421 3.771730 2.484810 1.400264 31 C 8.829767 7.726980 6.623918 5.706901 4.232016 32 H 6.321311 7.339932 9.052543 9.476335 10.909273 33 H 4.999039 6.449829 8.782940 8.594964 9.769427 34 H 2.969140 3.077023 4.280080 4.703094 6.054318 35 H 4.841408 5.243151 6.652533 6.263901 6.981131 36 H 1.085548 2.129265 4.483625 3.906535 4.937324 37 H 4.931064 3.482313 1.080016 2.211308 2.944218 38 H 6.291826 4.839857 2.725629 2.734126 2.161297 39 H 8.227156 6.869150 5.071904 4.655411 3.406643 40 H 6.949120 6.155199 5.896383 4.634514 3.406246 41 H 4.466464 3.729732 4.035379 2.673208 2.145417 42 H 2.752656 4.145294 6.481075 6.199352 7.341284 43 H 3.076892 4.101361 6.080539 6.111879 7.380151 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399742 0.000000 29 C 2.788416 2.425815 1.398694 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438418 2.456759 3.724439 32 H 11.926644 13.249840 13.639917 12.770334 11.392999 33 H 11.046658 12.169614 12.156900 11.016217 9.767021 34 H 6.987817 8.268474 8.716438 7.998888 6.666679 35 H 8.113990 8.972640 8.842564 7.824536 6.827650 36 H 6.255944 7.319309 7.302884 6.216887 4.927171 37 H 2.915014 4.248631 5.283817 5.309238 4.310795 38 H 1.084743 2.134022 3.386477 3.873060 3.402465 39 H 2.150015 1.084141 2.154839 3.406065 3.874003 40 H 3.872664 3.406134 2.153642 1.084279 2.150846 41 H 3.392412 3.873315 3.395478 2.149288 1.083499 42 H 8.599455 9.712755 9.737405 8.652887 7.386948 43 H 8.469065 9.680966 9.932938 9.029769 7.719472 31 32 33 34 35 31 C 0.000000 32 H 15.055176 0.000000 33 H 13.448008 4.165316 0.000000 34 H 10.114889 5.563442 6.090475 0.000000 35 H 9.972565 8.010250 6.995479 4.185515 0.000000 36 H 8.621950 6.890961 4.865834 3.979689 5.081215 37 H 6.626589 9.742624 9.760771 4.969244 7.443534 38 H 4.587936 11.772305 11.255347 6.879566 8.490317 39 H 2.672046 14.060921 13.147946 9.054665 9.897700 40 H 2.673184 13.251752 11.202826 8.614134 7.985124 41 H 4.603186 10.767619 8.885548 6.259198 6.130185 42 H 11.044846 5.193444 2.568810 4.792211 6.214308 43 H 11.292341 4.797400 3.536049 4.764025 7.282514 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605403 2.255866 0.000000 39 H 8.318891 4.703390 2.462615 0.000000 40 H 6.540236 6.331018 4.957274 4.297941 0.000000 41 H 4.123431 4.781235 4.293426 4.957439 2.486199 42 H 2.492689 7.489867 8.827311 10.679784 8.921261 43 H 3.226476 6.963454 8.497765 10.548279 9.471220 41 42 43 41 H 0.000000 42 H 6.571105 0.000000 43 H 7.095903 1.782416 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): 0.3255863 0.0636694 0.0617261 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 2864.6311122307 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000073 0.000052 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2110. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2637 2496. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1284. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3330 3251. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001637 -0.000000463 0.000000045 2 9 -0.000000676 -0.000002222 0.000000395 3 9 -0.000001916 0.000001316 -0.000000139 4 8 0.000001250 0.000000606 -0.000000339 5 1 0.000001176 0.000000922 -0.000000099 6 7 -0.000000422 0.000002442 -0.000000252 7 7 0.000000501 0.000001787 -0.000000216 8 7 -0.000000016 0.000002227 -0.000000390 9 7 0.000000197 -0.000000017 0.000000002 10 7 -0.000000305 -0.000002098 0.000000357 11 6 0.000000290 0.000002135 -0.000000536 12 6 -0.000000813 0.000002432 -0.000000462 13 6 0.000000106 0.000002061 -0.000000316 14 6 0.000000084 0.000000968 -0.000000264 15 6 -0.000000496 0.000000508 0.000000043 16 6 -0.000000223 -0.000000682 0.000000109 17 6 -0.000000830 -0.000001683 0.000000326 18 6 -0.000001694 -0.000000761 0.000000215 19 6 -0.000001791 -0.000000980 0.000000310 20 6 -0.000001911 0.000000856 -0.000000185 21 6 -0.000000126 0.000000817 -0.000000111 22 6 0.000000490 -0.000000097 -0.000000020 23 6 0.000001781 -0.000000963 0.000000081 24 6 0.000000780 -0.000000826 0.000000047 25 6 0.000000664 -0.000001016 -0.000000002 26 6 0.000001222 -0.000001539 0.000000359 27 6 0.000001060 -0.000001457 0.000000347 28 6 0.000000113 -0.000001617 0.000000310 29 6 -0.000000616 -0.000001215 0.000000522 30 6 -0.000000241 -0.000000717 0.000000221 31 6 0.000000082 -0.000001993 0.000000000 32 1 0.000000642 0.000001752 -0.000000301 33 1 -0.000001435 0.000002772 -0.000000393 34 1 0.000000515 -0.000000886 0.000000094 35 1 -0.000002424 -0.000001752 0.000000498 36 1 -0.000000555 0.000001060 -0.000000086 37 1 0.000002303 -0.000001342 0.000000083 38 1 0.000002011 -0.000001626 0.000000114 39 1 0.000001639 -0.000002073 0.000000167 40 1 -0.000001213 -0.000001014 0.000000195 41 1 -0.000000746 -0.000000441 0.000000065 42 1 -0.000000696 0.000002312 -0.000000337 43 1 0.000000604 0.000002508 -0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002772 RMS 0.000001108 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 0.000000087 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= 8.64D-12 DEPred=-3.10D-11 R=-2.79D-01 Trust test=-2.79D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52126 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.03503957D-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: 0.43374 0.56626 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 -0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 -0.00000 -0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 -0.00000 0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 -0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 -0.00000 -0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 0.00000 -0.00000 0.00000 -0.00000 2.45647 R14 2.60287 0.00000 0.00000 -0.00000 0.00000 2.60287 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 0.00000 -0.00000 0.00000 -0.00000 2.04129 R17 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 -0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 0.00000 2.06688 R21 2.93627 0.00000 -0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 -0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 -0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 0.00000 -0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 -0.00000 -0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 0.00000 -0.00000 0.00000 0.00000 2.04635 R28 2.75267 0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 -0.00000 -0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 0.00000 0.00000 -0.00000 0.00000 2.05637 R31 2.51083 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 -0.00000 0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 -0.00000 0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.580490D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582847 5.331218 7.264131 2 9 0 -1.125986 7.964986 3.820194 3 9 0 3.877134 9.621365 3.832079 4 8 0 3.100034 5.639933 4.899417 5 1 0 3.275054 5.388969 3.970577 6 7 0 5.296557 7.400537 0.961300 7 7 0 4.416020 5.999720 2.488760 8 7 0 4.967716 7.072032 3.097038 9 7 0 2.037242 7.549117 8.475043 10 7 0 -0.334682 9.377292 15.478933 11 6 0 4.635389 6.244776 1.209165 12 6 0 5.483607 7.895688 2.170865 13 6 0 4.926128 7.189489 4.545756 14 6 0 3.519073 6.945279 5.055739 15 6 0 2.407034 8.020755 4.910693 16 6 0 1.047496 7.532820 4.565260 17 6 0 0.103332 8.392359 4.139241 18 6 0 0.339793 9.824230 4.264384 19 6 0 1.628904 10.191370 4.201984 20 6 0 2.656155 9.361256 4.347053 21 6 0 3.043494 7.598255 6.287086 22 6 0 2.260632 6.935973 7.350806 23 6 0 0.956756 5.544723 8.846181 24 6 0 1.298759 6.773336 9.341063 25 6 0 0.947360 7.316158 10.666790 26 6 0 0.338718 6.517171 11.643203 27 6 0 0.005285 7.042949 12.881130 28 6 0 0.283824 8.385907 13.160693 29 6 0 0.896897 9.192549 12.196425 30 6 0 1.224953 8.656955 10.959954 31 6 0 -0.058790 8.935552 14.445042 32 1 0 4.306290 5.565829 0.436144 33 1 0 5.967374 8.828033 2.423272 34 1 0 0.817124 6.480113 4.671901 35 1 0 -0.478049 10.459521 4.598579 36 1 0 3.666285 8.391680 6.688363 37 1 0 0.375561 4.764137 9.314510 38 1 0 0.130000 5.471815 11.442370 39 1 0 -0.464787 6.421777 13.635147 40 1 0 1.110908 10.231573 12.420678 41 1 0 1.699838 9.271332 10.204311 42 1 0 5.297162 8.175363 4.815681 43 1 0 5.570558 6.422105 4.984057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112261 0.000000 3 F 5.953830 5.270194 0.000000 4 O 2.826488 4.942655 4.194627 0.000000 5 H 3.703295 5.101728 4.277249 0.977936 0.000000 6 N 7.602592 7.052725 3.897206 4.840786 4.145918 7 N 5.592667 6.028997 3.900156 2.769933 1.967385 8 N 5.643796 6.201091 2.868580 2.964408 2.541826 9 N 2.567461 5.643277 5.407082 4.190419 5.146711 10 N 9.355779 11.770598 12.387420 11.734193 12.703510 11 C 6.842164 6.555153 4.342348 4.042413 3.195045 12 C 6.908964 6.812621 2.884154 4.267885 3.794774 13 C 4.692575 6.144584 2.742944 2.420913 2.509731 14 C 3.351292 4.913547 2.964286 1.379839 1.912909 15 C 3.667637 3.697909 2.426222 2.479654 2.926358 16 C 3.523856 2.337929 3.592552 2.812045 3.148295 17 C 4.617844 1.340022 3.980753 4.139316 4.371341 18 C 5.543538 2.408858 3.569429 5.052774 5.326689 19 C 5.744557 3.562578 2.348675 4.833861 5.081969 20 C 5.089453 4.065924 1.350425 3.788189 4.037801 21 C 2.868373 4.858458 3.288615 2.400801 3.209483 22 C 1.744174 4.999327 4.712308 2.897175 3.853339 23 C 1.714776 5.954497 7.091463 4.492177 5.400951 24 C 2.544416 6.146496 6.716263 4.925181 5.887642 25 C 3.990228 7.183009 7.785296 6.380152 7.346529 26 C 4.704319 8.089561 9.119762 7.339827 8.292412 27 C 6.080247 9.177718 10.174713 8.674888 9.634573 28 C 6.766685 9.455669 10.072799 9.149869 10.118663 29 C 6.301422 8.704034 8.889768 8.409591 9.369494 30 C 4.984749 7.548637 7.666209 7.024847 7.983361 31 C 8.200712 10.722327 11.340053 10.581032 11.550203 32 H 7.354835 6.835011 5.306970 4.623997 3.686047 33 H 7.408488 7.280933 2.642577 4.951455 4.633562 34 H 2.936996 2.589581 4.465023 2.443224 2.779185 35 H 6.136119 2.692287 4.500850 6.010126 6.339611 36 H 3.746818 5.601279 3.116880 3.330627 4.068869 37 H 2.446054 6.533575 8.118543 5.261447 6.111882 38 H 4.425858 8.117326 9.443321 7.187462 8.107152 39 H 6.780263 9.957509 11.188824 9.467429 10.414270 40 H 7.129248 9.171120 9.043693 9.033778 9.976901 41 H 4.917605 7.102730 6.743032 6.579476 7.510891 42 H 5.280171 6.503236 2.252748 3.356008 3.545013 43 H 4.721293 6.969846 3.798684 2.592768 2.713642 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191554 6.625315 6.143145 0.000000 10 N 15.696499 14.238039 13.665320 7.617265 0.000000 11 C 1.354388 1.321188 2.087788 7.825897 15.431803 12 C 1.320307 2.198976 1.342515 7.193066 14.599736 13 C 3.609721 2.430431 1.454067 4.890224 12.328704 14 C 4.486774 2.878884 2.439497 3.775194 11.375812 15 C 4.932719 3.739834 3.278187 3.614386 11.002041 16 C 5.573199 4.243725 4.211429 4.033146 11.154405 17 C 6.168680 5.200778 5.147008 4.821851 11.390811 18 C 6.430720 5.864754 5.509533 5.078102 11.243699 19 C 5.634044 5.317243 4.700940 5.040563 11.475538 20 C 4.720113 4.224962 3.485169 4.550517 11.526669 21 C 5.786137 4.343549 3.762439 2.408758 9.953246 22 C 7.089319 5.400163 5.043943 1.299907 8.874804 23 C 9.189628 7.251919 7.174477 2.307117 7.768514 24 C 9.305708 7.567684 7.248331 1.377382 6.864559 25 C 10.635750 8.980244 8.574614 2.458834 5.389677 26 C 11.809469 10.034738 9.735113 3.739937 4.831830 27 C 13.046371 11.337737 10.970645 4.878387 3.509033 28 C 13.225871 11.690128 11.177758 5.072476 2.596080 29 C 12.198211 10.808197 10.191516 4.224918 3.510809 30 C 10.868746 9.434243 8.851312 2.839349 4.834513 31 C 14.589287 13.099454 12.550524 6.477379 1.157662 32 H 2.150017 2.100842 3.128337 8.585215 16.197265 33 H 2.150605 3.226506 2.129980 7.328403 14.507511 34 H 5.889063 4.236618 4.478614 4.134652 11.247766 35 H 7.478854 6.949322 6.586810 5.461146 10.934984 36 H 6.036506 4.890832 4.041387 2.560453 9.708413 37 H 10.047036 8.027630 8.066675 3.349926 7.732125 38 H 11.843400 9.940613 9.777973 4.093627 5.635825 39 H 13.956270 12.175481 11.873781 5.844460 3.485906 40 H 12.524048 11.290497 10.572981 4.860216 3.488904 41 H 10.093043 8.809700 8.125840 2.463784 5.654391 42 H 3.931490 3.305207 2.068721 4.940668 12.118880 43 H 4.149094 2.781704 2.084866 5.093277 12.399493 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539608 0.000000 14 C 4.066079 3.617342 1.516418 0.000000 15 C 4.671292 4.121601 2.677688 1.553807 0.000000 16 C 5.078918 5.054095 3.893847 2.587367 1.485176 17 C 5.808356 5.750526 4.987135 3.821165 2.457697 18 C 6.371734 5.878853 5.296744 4.361470 2.818461 19 C 5.794093 4.924868 4.472264 3.852109 2.412327 20 C 4.845220 3.857223 3.147830 2.661542 1.475362 21 C 5.491021 4.794360 2.596850 1.472674 1.574181 22 C 6.620950 6.175792 3.877814 2.617459 2.674385 23 C 8.505670 8.401146 6.079048 4.784817 4.870535 24 C 8.805693 8.377610 6.027101 4.829426 4.734185 25 C 10.207649 9.648530 7.301623 6.183458 5.979947 26 C 11.287370 10.867169 8.477623 7.327525 7.201763 27 C 12.582119 12.060222 9.680632 8.578636 8.381670 28 C 12.898046 12.167760 9.858983 8.844916 8.526656 29 C 11.974371 11.100973 8.875792 7.931924 7.532298 30 C 10.607902 9.796109 7.549443 6.561447 6.196421 31 C 14.299092 13.507586 11.220249 10.243110 9.890448 32 H 1.080202 3.134259 4.461994 4.885003 5.445679 33 H 3.149835 1.080281 2.876449 4.058179 4.417575 34 H 5.159949 5.480428 4.171695 2.768436 2.226750 35 H 7.443081 6.928808 6.316726 5.341898 3.790607 36 H 5.964057 4.894533 2.761020 2.186140 2.209844 37 H 9.275508 9.323648 7.023604 5.725049 5.841751 38 H 11.207787 10.977116 8.574178 7.378751 7.371892 39 H 13.433099 12.999444 10.595677 9.473724 9.323100 40 H 12.410259 11.385759 9.264155 8.416728 7.935209 41 H 9.934292 8.985853 6.838293 5.935312 5.485113 42 H 4.143920 2.666089 1.087416 2.175393 2.895820 43 H 3.893045 3.176957 1.093744 2.118358 3.545271 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456650 0.000000 19 C 2.745522 2.359608 1.341825 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636850 3.726714 4.044290 3.615655 2.649893 22 C 3.096320 4.133903 4.643021 4.572939 3.880846 23 C 4.720916 5.567104 6.299816 6.603914 6.139709 24 C 4.842338 5.577565 6.000019 6.180783 5.786189 25 C 6.106197 6.669295 6.902924 7.108099 6.858679 26 C 7.185484 7.738293 8.086013 8.398575 8.166586 27 C 8.395230 8.845968 9.060670 9.374235 9.232125 28 C 8.671357 9.023260 9.012004 9.237284 9.179298 29 C 7.811022 8.135617 7.976632 8.089782 8.045874 30 C 6.495174 6.917382 6.853955 6.941741 6.802561 31 C 10.040001 10.321379 10.227140 10.456846 10.465253 32 H 5.615906 6.274318 6.965809 6.538010 5.694157 33 H 5.520044 6.125467 6.004312 4.883115 3.866449 34 H 1.082884 2.109482 3.402504 3.827955 3.433445 35 H 3.300602 2.195940 1.088186 2.160659 3.330568 36 H 3.478975 4.380943 4.358144 3.684004 2.728035 37 H 5.538275 6.326256 7.149097 7.560665 7.142146 38 H 7.237692 7.865493 8.397083 8.771779 8.476599 39 H 9.261980 9.714843 10.001761 10.371979 10.229834 40 H 8.306316 8.542840 8.202785 8.235100 8.266115 41 H 5.936907 6.332969 6.118672 6.072844 5.935495 42 H 4.305257 5.242188 5.253399 4.230487 2.932725 43 H 4.676235 5.872494 6.281185 5.509594 4.187855 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540215 1.475022 0.000000 26 C 6.096929 4.721633 3.025055 2.507419 1.400788 27 C 7.281518 5.973485 4.408038 3.778604 2.421870 28 C 7.448668 6.305939 5.209624 4.268496 2.793599 29 C 6.486134 5.516514 4.953217 3.763931 2.421398 30 C 5.124806 4.130419 3.771732 2.484810 1.400264 31 C 8.829766 7.726980 6.623919 5.706901 4.232016 32 H 6.321308 7.339930 9.052544 9.476333 10.909271 33 H 4.999048 6.449838 8.782948 8.594973 9.769436 34 H 2.969139 3.077021 4.280077 4.703086 6.054307 35 H 4.841402 5.243140 6.652521 6.263877 6.981097 36 H 1.085548 2.129266 4.483625 3.906537 4.937325 37 H 4.931064 3.482313 1.080016 2.211308 2.944219 38 H 6.291832 4.839861 2.725626 2.734127 2.161297 39 H 8.227159 6.869152 5.071904 4.655411 3.406643 40 H 6.949115 6.155196 5.896385 4.634514 3.406246 41 H 4.466458 3.729729 4.035382 2.673208 2.145417 42 H 2.752654 4.145294 6.481074 6.199353 7.341287 43 H 3.076892 4.101362 6.080541 6.111884 7.380159 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398694 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438418 2.456758 3.724439 32 H 11.926645 13.249839 13.639913 12.770328 11.392993 33 H 11.046672 12.169627 12.156908 11.016220 9.767024 34 H 6.987796 8.268453 8.716424 7.998883 6.666677 35 H 8.113936 8.972583 8.842519 7.824510 6.827632 36 H 6.255951 7.319315 7.302885 6.216884 4.927166 37 H 2.915012 4.248631 5.283820 5.309242 4.310799 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874003 40 H 3.872664 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083499 42 H 8.599466 9.712765 9.737408 8.652883 7.386942 43 H 8.469086 9.680986 9.932948 9.029768 7.719468 31 32 33 34 35 31 C 0.000000 32 H 15.055171 0.000000 33 H 13.448016 4.165316 0.000000 34 H 10.114874 5.563437 6.090495 0.000000 35 H 9.972517 8.010243 6.995512 4.185516 0.000000 36 H 8.621951 6.890957 4.865841 3.979689 5.081208 37 H 6.626592 9.742625 9.760778 4.969243 7.443525 38 H 4.587936 11.772309 11.255366 6.879539 8.490254 39 H 2.672046 14.060921 13.147962 9.054638 9.897632 40 H 2.673183 13.251743 11.202826 8.614134 7.985110 41 H 4.603185 10.767610 8.885546 6.259205 6.130189 42 H 11.044849 5.193443 2.568809 4.792211 6.214305 43 H 11.292352 4.797406 3.536039 4.764026 7.282511 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605415 2.255858 0.000000 39 H 8.318899 4.703388 2.462615 0.000000 40 H 6.540229 6.331024 4.957274 4.297940 0.000000 41 H 4.123420 4.781240 4.293426 4.957439 2.486199 42 H 2.492688 7.489866 8.827329 10.679799 8.921250 43 H 3.226475 6.963454 8.497796 10.548306 9.471212 41 42 43 41 H 0.000000 42 H 6.571090 0.000000 43 H 7.095887 1.782416 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): 0.3255869 0.0636694 0.0617262 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 2864.6315245030 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000041 -0.000029 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2321. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2477 2424. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2321. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1952 64. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001683 -0.000000425 -0.000000067 2 9 -0.000000635 -0.000002207 0.000000391 3 9 -0.000001897 0.000001342 -0.000000085 4 8 0.000001183 0.000000766 -0.000000231 5 1 0.000001214 0.000000902 -0.000000183 6 7 -0.000000624 0.000002446 -0.000000498 7 7 0.000000732 0.000001859 -0.000000397 8 7 -0.000000169 0.000002022 -0.000000333 9 7 0.000000201 -0.000000237 0.000000030 10 7 -0.000000273 -0.000002063 0.000000479 11 6 0.000000269 0.000001910 -0.000000277 12 6 -0.000000747 0.000002573 -0.000000289 13 6 0.000000026 0.000002089 -0.000000336 14 6 0.000000189 0.000000960 -0.000000161 15 6 -0.000000639 0.000000317 0.000000009 16 6 -0.000000219 -0.000000670 0.000000136 17 6 -0.000000796 -0.000001466 0.000000292 18 6 -0.000002112 -0.000001226 0.000000289 19 6 -0.000002108 -0.000000162 0.000000171 20 6 -0.000001339 0.000000302 -0.000000002 21 6 -0.000000048 0.000000659 -0.000000134 22 6 0.000000474 0.000000084 -0.000000046 23 6 0.000001643 -0.000000906 0.000000107 24 6 0.000000906 -0.000000609 0.000000108 25 6 0.000000639 -0.000000998 0.000000117 26 6 0.000001341 -0.000001466 0.000000188 27 6 0.000001143 -0.000001616 0.000000303 28 6 0.000000137 -0.000001461 0.000000428 29 6 -0.000000616 -0.000001203 0.000000293 30 6 -0.000000332 -0.000000817 0.000000197 31 6 0.000000038 -0.000002071 -0.000000164 32 1 0.000000696 0.000001772 -0.000000324 33 1 -0.000001403 0.000002913 -0.000000396 34 1 0.000000531 -0.000000799 0.000000116 35 1 -0.000002304 -0.000001779 0.000000396 36 1 -0.000000599 0.000001042 -0.000000138 37 1 0.000002272 -0.000001381 0.000000104 38 1 0.000002075 -0.000001632 0.000000169 39 1 0.000001680 -0.000002133 0.000000243 40 1 -0.000001268 -0.000000998 0.000000182 41 1 -0.000000856 -0.000000457 0.000000116 42 1 -0.000000680 0.000002297 -0.000000349 43 1 0.000000592 0.000002525 -0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002913 RMS 0.000001107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000407 RMS 0.000000061 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= -1.36D-12 DEPred=-3.58D-11 R= 3.81D-02 Trust test= 3.81D-02 RLast= 8.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-7.08993013D-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: 0.56779 0.43221 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 -0.00000 0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60752 -0.00000 -0.00000 0.00000 -0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 -0.00000 0.00000 2.53699 R12 2.74779 0.00000 -0.00000 0.00000 -0.00000 2.74779 R13 2.45647 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-0.00000 -0.00133 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 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=-1.546608D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582837 5.331221 7.264129 2 9 0 -1.125983 7.964995 3.820182 3 9 0 3.877141 9.621365 3.832086 4 8 0 3.100028 5.639934 4.899416 5 1 0 3.275050 5.388969 3.970576 6 7 0 5.296560 7.400535 0.961303 7 7 0 4.416022 5.999717 2.488762 8 7 0 4.967717 7.072029 3.097041 9 7 0 2.037238 7.549117 8.475043 10 7 0 -0.334673 9.377287 15.478938 11 6 0 4.635392 6.244772 1.209167 12 6 0 5.483608 7.895686 2.170869 13 6 0 4.926126 7.189485 4.545759 14 6 0 3.519070 6.945278 5.055739 15 6 0 2.407034 8.020757 4.910691 16 6 0 1.047495 7.532825 4.565255 17 6 0 0.103334 8.392366 4.139233 18 6 0 0.339799 9.824236 4.264376 19 6 0 1.628911 10.191374 4.201980 20 6 0 2.656158 9.361258 4.347054 21 6 0 3.043491 7.598255 6.287086 22 6 0 2.260626 6.935975 7.350805 23 6 0 0.956747 5.544725 8.846179 24 6 0 1.298755 6.773337 9.341062 25 6 0 0.947358 7.316158 10.666791 26 6 0 0.338735 6.517165 11.643211 27 6 0 0.005304 7.042942 12.881139 28 6 0 0.283827 8.385904 13.160696 29 6 0 0.896881 9.192552 12.196421 30 6 0 1.224935 8.656960 10.959949 31 6 0 -0.058784 8.935549 14.445045 32 1 0 4.306295 5.565826 0.436145 33 1 0 5.967373 8.828031 2.423277 34 1 0 0.817121 6.480118 4.671896 35 1 0 -0.478044 10.459529 4.598567 36 1 0 3.666283 8.391678 6.688364 37 1 0 0.375550 4.764141 9.314508 38 1 0 0.130032 5.471805 11.442383 39 1 0 -0.464752 6.421766 13.635162 40 1 0 1.110879 10.231580 12.420669 41 1 0 1.699805 9.271341 10.204300 42 1 0 5.297163 8.175358 4.815685 43 1 0 5.570554 6.422099 4.984060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112264 0.000000 3 F 5.953829 5.270194 0.000000 4 O 2.826489 4.942653 4.194627 0.000000 5 H 3.703296 5.101727 4.277251 0.977936 0.000000 6 N 7.602592 7.052720 3.897208 4.840785 4.145917 7 N 5.592669 6.028998 3.900160 2.769934 1.967385 8 N 5.643797 6.201088 2.868582 2.964408 2.541826 9 N 2.567461 5.643283 5.407079 4.190419 5.146711 10 N 9.355778 11.770613 12.387418 11.734192 12.703510 11 C 6.842165 6.555151 4.342352 4.042414 3.195045 12 C 6.908964 6.812615 2.884154 4.267884 3.794773 13 C 4.692575 6.144583 2.742944 2.420913 2.509731 14 C 3.351292 4.913546 2.964285 1.379839 1.912910 15 C 3.667638 3.697908 2.426222 2.479654 2.926359 16 C 3.523857 2.337929 3.592552 2.812044 3.148295 17 C 4.617847 1.340022 3.980753 4.139315 4.371341 18 C 5.543540 2.408858 3.569429 5.052774 5.326689 19 C 5.744559 3.562579 2.348675 4.833861 5.081970 20 C 5.089454 4.065923 1.350425 3.788189 4.037801 21 C 2.868373 4.858459 3.288613 2.400801 3.209483 22 C 1.744174 4.999330 4.712306 2.897176 3.853340 23 C 1.714776 5.954504 7.091462 4.492178 5.400953 24 C 2.544416 6.146505 6.716261 4.925181 5.887643 25 C 3.990228 7.183021 7.785294 6.380152 7.346530 26 C 4.704319 8.089585 9.119761 7.339826 8.292411 27 C 6.080247 9.177742 10.174712 8.674887 9.634573 28 C 6.766685 9.455683 10.072797 9.149869 10.118663 29 C 6.301422 8.704037 8.889765 8.409592 9.369495 30 C 4.984749 7.548636 7.666206 7.024848 7.983362 31 C 8.200711 10.722342 11.340051 10.581031 11.550202 32 H 7.354837 6.835010 5.306975 4.623998 3.686048 33 H 7.408487 7.280925 2.642573 4.951454 4.633561 34 H 2.936997 2.589581 4.465024 2.443223 2.779185 35 H 6.136122 2.692286 4.500850 6.010125 6.339611 36 H 3.746818 5.601280 3.116876 3.330627 4.068869 37 H 2.446054 6.533582 8.118542 5.261448 6.111883 38 H 4.425858 8.117359 9.443320 7.187459 8.107151 39 H 6.780263 9.957541 11.188823 9.467427 10.414269 40 H 7.129247 9.171114 9.043690 9.033780 9.976902 41 H 4.917604 7.102717 6.743028 6.579479 7.510893 42 H 5.280171 6.503236 2.252747 3.356008 3.545012 43 H 4.721293 6.969845 3.798683 2.592768 2.713640 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191553 6.625316 6.143145 0.000000 10 N 15.696498 14.238039 13.665319 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825898 15.431803 12 C 1.320307 2.198976 1.342515 7.193065 14.599734 13 C 3.609721 2.430431 1.454067 4.890223 12.328702 14 C 4.486774 2.878886 2.439497 3.775193 11.375811 15 C 4.932718 3.739837 3.278187 3.614387 11.002044 16 C 5.573197 4.243727 4.211428 4.033149 11.154412 17 C 6.168676 5.200779 5.147006 4.821856 11.390822 18 C 6.430716 5.864755 5.509532 5.078108 11.243712 19 C 5.634042 5.317245 4.700939 5.040567 11.475547 20 C 4.720113 4.224965 3.485169 4.550518 11.526672 21 C 5.786137 4.343551 3.762439 2.408758 9.953245 22 C 7.089319 5.400164 5.043943 1.299907 8.874803 23 C 9.189629 7.251921 7.174477 2.307117 7.768513 24 C 9.305707 7.567685 7.248331 1.377382 6.864558 25 C 10.635750 8.980245 8.574614 2.458834 5.389677 26 C 11.809467 10.034737 9.735110 3.739936 4.831830 27 C 13.046370 11.337736 10.970641 4.878386 3.509033 28 C 13.225870 11.690129 11.177757 5.072475 2.596079 29 C 12.198212 10.808200 10.191518 4.224919 3.510808 30 C 10.868747 9.434246 8.851314 2.839350 4.834512 31 C 14.589286 13.099455 12.550523 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585217 16.197267 33 H 2.150605 3.226506 2.129980 7.328401 14.507507 34 H 5.889061 4.236620 4.478613 4.134654 11.247772 35 H 7.478850 6.949323 6.586809 5.461154 10.935002 36 H 6.036505 4.890833 4.041387 2.560453 9.708412 37 H 10.047037 8.027632 8.066675 3.349926 7.732123 38 H 11.843397 9.940610 9.777967 4.093625 5.635825 39 H 13.956267 12.175480 11.873776 5.844459 3.485906 40 H 12.524049 11.290501 10.572985 4.860217 3.488903 41 H 10.093045 8.809704 8.125845 2.463787 5.654390 42 H 3.931490 3.305207 2.068721 4.940667 12.118877 43 H 4.149094 2.781701 2.084865 5.093275 12.399488 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539608 0.000000 14 C 4.066079 3.617341 1.516419 0.000000 15 C 4.671294 4.121599 2.677689 1.553807 0.000000 16 C 5.078919 5.054092 3.893847 2.587367 1.485176 17 C 5.808356 5.750521 4.987134 3.821164 2.457697 18 C 6.371733 5.878848 5.296743 4.361470 2.818461 19 C 5.794094 4.924864 4.472265 3.852109 2.412328 20 C 4.845222 3.857220 3.147830 2.661542 1.475362 21 C 5.491022 4.794359 2.596850 1.472674 1.574181 22 C 6.620951 6.175791 3.877814 2.617459 2.674386 23 C 8.505671 8.401145 6.079047 4.784818 4.870537 24 C 8.805694 8.377609 6.027100 4.829426 4.734186 25 C 10.207650 9.648528 7.301621 6.183458 5.979949 26 C 11.287370 10.867165 8.477617 7.327523 7.201768 27 C 12.582119 12.060218 9.680626 8.578635 8.381674 28 C 12.898047 12.167758 9.858981 8.844915 8.526659 29 C 11.974373 11.100973 8.875794 7.931926 7.532298 30 C 10.607904 9.796110 7.549446 6.561448 6.196421 31 C 14.299092 13.507584 11.220247 10.243109 9.890450 32 H 1.080202 3.134259 4.461994 4.885004 5.445682 33 H 3.149835 1.080281 2.876449 4.058178 4.417572 34 H 5.159949 5.480426 4.171695 2.768436 2.226750 35 H 7.443080 6.928802 6.316727 5.341899 3.790608 36 H 5.964057 4.894532 2.761020 2.186140 2.209844 37 H 9.275510 9.323648 7.023604 5.725049 5.841753 38 H 11.207785 10.977110 8.574168 7.378748 7.371898 39 H 13.433099 12.999439 10.595669 9.473721 9.323106 40 H 12.410262 11.385761 9.264160 8.416730 7.935207 41 H 9.934294 8.985856 6.838301 5.935315 5.485109 42 H 4.143920 2.666089 1.087416 2.175394 2.895821 43 H 3.893043 3.176958 1.093744 2.118358 3.545271 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456649 0.000000 19 C 2.745522 2.359608 1.341825 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636850 3.726715 4.044292 3.615656 2.649892 22 C 3.096321 4.133906 4.643024 4.572941 3.880846 23 C 4.720920 5.567110 6.299822 6.603918 6.139711 24 C 4.842343 5.577572 6.000026 6.180788 5.786190 25 C 6.106203 6.669304 6.902934 7.108105 6.858681 26 C 7.185496 7.738312 8.086032 8.398588 8.166592 27 C 8.395241 8.845987 9.060689 9.374248 9.232131 28 C 8.671363 9.023271 9.012016 9.237292 9.179301 29 C 7.811022 8.135619 7.976634 8.089783 8.045874 30 C 6.495173 6.917382 6.853955 6.941741 6.802560 31 C 10.040007 10.321390 10.227153 10.456854 10.465256 32 H 5.615907 6.274318 6.965810 6.538012 5.694160 33 H 5.520039 6.125460 6.004304 4.883108 3.866444 34 H 1.082884 2.109482 3.402504 3.827956 3.433445 35 H 3.300602 2.195940 1.088186 2.160659 3.330568 36 H 3.478975 4.380944 4.358146 3.684005 2.728034 37 H 5.538278 6.326262 7.149103 7.560669 7.142147 38 H 7.237709 7.865519 8.397109 8.771796 8.476606 39 H 9.261995 9.714867 10.001786 10.371995 10.229841 40 H 8.306312 8.542836 8.202780 8.235097 8.266112 41 H 5.936899 6.332958 6.118661 6.072836 5.935489 42 H 4.305257 5.242189 5.253400 4.230489 2.932726 43 H 4.676234 5.872493 6.281184 5.509595 4.187855 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540215 1.475022 0.000000 26 C 6.096928 4.721632 3.025056 2.507419 1.400788 27 C 7.281517 5.973485 4.408038 3.778604 2.421870 28 C 7.448668 6.305939 5.209624 4.268496 2.793599 29 C 6.486135 5.516515 4.953216 3.763931 2.421398 30 C 5.124808 4.130420 3.771731 2.484810 1.400264 31 C 8.829766 7.726979 6.623918 5.706900 4.232015 32 H 6.321309 7.339931 9.052546 9.476335 10.909273 33 H 4.999046 6.449836 8.782946 8.594971 9.769434 34 H 2.969139 3.077022 4.280081 4.703090 6.054311 35 H 4.841404 5.243144 6.652528 6.263887 6.981109 36 H 1.085548 2.129265 4.483625 3.906536 4.937324 37 H 4.931064 3.482313 1.080016 2.211308 2.944219 38 H 6.291829 4.839859 2.725628 2.734126 2.161297 39 H 8.227157 6.869151 5.071904 4.655411 3.406643 40 H 6.949117 6.155197 5.896384 4.634514 3.406246 41 H 4.466461 3.729731 4.035380 2.673208 2.145417 42 H 2.752655 4.145294 6.481074 6.199352 7.341285 43 H 3.076893 4.101362 6.080539 6.111882 7.380157 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926647 13.249841 13.639915 12.770330 11.392996 33 H 11.046667 12.169622 12.156905 11.016220 9.767024 34 H 6.987807 8.268464 8.716430 7.998883 6.666675 35 H 8.113961 8.972608 8.842535 7.824515 6.827633 36 H 6.255947 7.319311 7.302884 6.216886 4.927169 37 H 2.915013 4.248632 5.283819 5.309240 4.310797 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874003 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083500 42 H 8.599460 9.712759 9.737406 8.652885 7.386946 43 H 8.469076 9.680977 9.932945 9.029771 7.719473 31 32 33 34 35 31 C 0.000000 32 H 15.055173 0.000000 33 H 13.448013 4.165316 0.000000 34 H 10.114880 5.563439 6.090491 0.000000 35 H 9.972534 8.010243 6.995504 4.185516 0.000000 36 H 8.621950 6.890958 4.865839 3.979689 5.081211 37 H 6.626590 9.742628 9.760777 4.969246 7.443532 38 H 4.587936 11.772310 11.255358 6.879555 8.490286 39 H 2.672045 14.060923 13.147954 9.054652 9.897664 40 H 2.673183 13.251746 11.202827 8.614130 7.985106 41 H 4.603185 10.767613 8.885549 6.259197 6.130177 42 H 11.044846 5.193443 2.568810 4.792211 6.214306 43 H 11.292348 4.797404 3.536041 4.764025 7.282512 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605409 2.255863 0.000000 39 H 8.318894 4.703389 2.462615 0.000000 40 H 6.540233 6.331021 4.957273 4.297940 0.000000 41 H 4.123426 4.781237 4.293426 4.957438 2.486199 42 H 2.492688 7.489866 8.827319 10.679790 8.921256 43 H 3.226476 6.963453 8.497780 10.548292 9.471219 41 42 43 41 H 0.000000 42 H 6.571098 0.000000 43 H 7.095899 1.782416 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): 0.3255866 0.0636694 0.0617262 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 2864.6313101608 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000019 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1510. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2369 1516. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1510. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2494 1722. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001668 -0.000000434 0.000000008 2 9 -0.000000630 -0.000002210 0.000000423 3 9 -0.000001788 0.000001314 -0.000000177 4 8 0.000001172 0.000000691 -0.000000207 5 1 0.000001193 0.000000916 -0.000000191 6 7 -0.000000572 0.000002440 -0.000000309 7 7 0.000000570 0.000001770 -0.000000232 8 7 -0.000000077 0.000002200 -0.000000345 9 7 0.000000229 -0.000000002 0.000000039 10 7 -0.000000280 -0.000002101 0.000000356 11 6 0.000000327 0.000002080 -0.000000506 12 6 -0.000000751 0.000002460 -0.000000430 13 6 0.000000034 0.000002061 -0.000000329 14 6 0.000000182 0.000000928 -0.000000214 15 6 -0.000000483 0.000000374 0.000000119 16 6 -0.000000198 -0.000000758 0.000000148 17 6 -0.000000923 -0.000001421 0.000000223 18 6 -0.000001810 -0.000000918 0.000000291 19 6 -0.000002200 -0.000000610 0.000000234 20 6 -0.000001648 0.000000636 -0.000000055 21 6 -0.000000092 0.000000711 -0.000000191 22 6 0.000000482 -0.000000051 -0.000000054 23 6 0.000001680 -0.000000991 0.000000042 24 6 0.000000855 -0.000000778 0.000000026 25 6 0.000000651 -0.000001027 0.000000097 26 6 0.000001238 -0.000001548 0.000000270 27 6 0.000001069 -0.000001754 0.000000219 28 6 0.000000143 -0.000001555 0.000000308 29 6 -0.000000512 -0.000001107 0.000000254 30 6 -0.000000224 -0.000000707 0.000000173 31 6 -0.000000042 -0.000001883 0.000000278 32 1 0.000000658 0.000001764 -0.000000294 33 1 -0.000001405 0.000002834 -0.000000392 34 1 0.000000517 -0.000000897 0.000000117 35 1 -0.000002318 -0.000001818 0.000000432 36 1 -0.000000587 0.000001060 -0.000000124 37 1 0.000002305 -0.000001338 0.000000083 38 1 0.000002024 -0.000001598 0.000000131 39 1 0.000001604 -0.000002116 0.000000231 40 1 -0.000001206 -0.000000970 0.000000212 41 1 -0.000000781 -0.000000467 0.000000111 42 1 -0.000000682 0.000002314 -0.000000350 43 1 0.000000609 0.000002507 -0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002834 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 0.000000178 RMS 0.000000045 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= 3.09D-11 DEPred=-1.55D-11 R=-2.00D+00 Trust test=-2.00D+00 RLast= 3.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52126 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-4.34762775D-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= 2.24700259D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60287 0.00000 0.00000 0.00000 0.00000 2.60287 R15 2.18766 -0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 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R35 2.04093 -0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 -0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 -0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 -0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10533 0.00000 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0.00000 0.00000 -0.19238 D60 -2.54931 -0.00000 0.00000 0.00000 0.00000 -2.54930 D61 2.32753 -0.00000 0.00000 0.00000 0.00000 2.32753 D62 -0.02939 -0.00000 0.00000 0.00000 0.00000 -0.02939 D63 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D64 -0.20508 0.00000 0.00000 0.00000 0.00000 -0.20508 D65 -0.01840 0.00000 0.00000 0.00000 0.00000 -0.01840 D66 2.92186 -0.00000 0.00000 0.00000 0.00000 2.92186 D67 -2.82269 -0.00000 0.00000 0.00000 0.00000 -2.82269 D68 0.53623 -0.00000 0.00000 0.00000 0.00000 0.53623 D69 0.51590 -0.00000 0.00000 0.00000 0.00000 0.51590 D70 -2.40836 0.00000 0.00000 0.00000 0.00000 -2.40836 D71 -0.28212 -0.00000 0.00000 -0.00000 -0.00000 -0.28212 D72 2.62558 -0.00000 0.00000 -0.00000 -0.00000 2.62557 D73 2.72194 -0.00000 0.00000 -0.00001 -0.00001 2.72193 D74 -0.25477 -0.00000 0.00000 -0.00000 -0.00000 -0.25477 D75 -0.14305 -0.00000 0.00000 0.00001 0.00001 -0.14304 D76 2.98584 0.00000 0.00000 0.00001 0.00001 2.98585 D77 1.17345 -0.00000 0.00000 0.00001 0.00001 1.17346 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3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12768 0.00000 0.00000 0.00001 0.00001 3.12769 D100 -0.00898 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00337 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 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 0.000034 0.000004 NO Predicted change in Energy=-2.216498D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582876 5.331205 7.264140 2 9 0 -1.125993 7.964973 3.820229 3 9 0 3.877121 9.621361 3.832063 4 8 0 3.100045 5.639930 4.899416 5 1 0 3.275054 5.388970 3.970573 6 7 0 5.296560 7.400545 0.961293 7 7 0 4.416004 5.999736 2.488750 8 7 0 4.967714 7.072040 3.097030 9 7 0 2.037248 7.549114 8.475043 10 7 0 -0.334707 9.377309 15.478916 11 6 0 4.635376 6.244792 1.209155 12 6 0 5.483616 7.895691 2.170860 13 6 0 4.926131 7.189494 4.545749 14 6 0 3.519079 6.945277 5.055737 15 6 0 2.407036 8.020749 4.910697 16 6 0 1.047496 7.532811 4.565274 17 6 0 0.103326 8.392348 4.139266 18 6 0 0.339785 9.824220 4.264410 19 6 0 1.628894 10.191361 4.201997 20 6 0 2.656149 9.361251 4.347054 21 6 0 3.043504 7.598251 6.287087 22 6 0 2.260647 6.935967 7.350809 23 6 0 0.956780 5.544711 8.846188 24 6 0 1.298771 6.773331 9.341064 25 6 0 0.947363 7.316158 10.666788 26 6 0 0.338687 6.517182 11.643189 27 6 0 0.005247 7.042964 12.881113 28 6 0 0.283813 8.385915 13.160684 29 6 0 0.896919 9.192545 12.196427 30 6 0 1.224981 8.656948 10.959960 31 6 0 -0.058808 8.935565 14.445028 32 1 0 4.306268 5.565851 0.436132 33 1 0 5.967394 8.828029 2.423269 34 1 0 0.817129 6.480102 4.671915 35 1 0 -0.478055 10.459508 4.598616 36 1 0 3.666294 8.391677 6.688362 37 1 0 0.375594 4.764122 9.314520 38 1 0 0.129945 5.471832 11.442350 39 1 0 -0.464851 6.421802 13.635120 40 1 0 1.110950 10.231564 12.420685 41 1 0 1.699891 9.271315 10.204325 42 1 0 5.297161 8.175369 4.815673 43 1 0 5.570566 6.422113 4.984047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112263 0.000000 3 F 5.953835 5.270191 0.000000 4 O 2.826488 4.942658 4.194626 0.000000 5 H 3.703294 5.101726 4.277243 0.977936 0.000000 6 N 7.602598 7.052750 3.897198 4.840791 4.145924 7 N 5.592665 6.028990 3.900135 2.769931 1.967384 8 N 5.643797 6.201098 2.868573 2.964409 2.541830 9 N 2.567461 5.643255 5.407088 4.190421 5.146711 10 N 9.355780 11.770549 12.387423 11.734196 12.703511 11 C 6.842166 6.555159 4.342329 4.042415 3.195048 12 C 6.908970 6.812646 2.884157 4.267890 3.794781 13 C 4.692573 6.144587 2.742945 2.420913 2.509735 14 C 3.351291 4.913548 2.964287 1.379840 1.912909 15 C 3.667640 3.697909 2.426223 2.479655 2.926354 16 C 3.523859 2.337929 3.592550 2.812047 3.148291 17 C 4.617846 1.340022 3.980751 4.139319 4.371338 18 C 5.543540 2.408859 3.569429 5.052776 5.326686 19 C 5.744558 3.562577 2.348675 4.833860 5.081964 20 C 5.089457 4.065924 1.350424 3.788189 4.037796 21 C 2.868373 4.858454 3.288622 2.400802 3.209482 22 C 1.744174 4.999318 4.712314 2.897176 3.853339 23 C 1.714776 5.954484 7.091467 4.492178 5.400951 24 C 2.544417 6.146472 6.716268 4.925183 5.887642 25 C 3.990229 7.182976 7.785301 6.380154 7.346530 26 C 4.704319 8.089505 9.119766 7.339833 8.292416 27 C 6.080248 9.177660 10.174716 8.674893 9.634577 28 C 6.766687 9.455625 10.072803 9.149872 10.118663 29 C 6.301423 8.704011 8.889773 8.409591 9.369492 30 C 4.984750 7.548620 7.666215 7.024846 7.983358 31 C 8.200713 10.722280 11.340056 10.581034 11.550203 32 H 7.354836 6.835010 5.306946 4.623998 3.686049 33 H 7.408496 7.280969 2.642597 4.951462 4.633570 34 H 2.936999 2.589582 4.465021 2.443226 2.779181 35 H 6.136118 2.692288 4.500850 6.010126 6.339608 36 H 3.746817 5.601276 3.116892 3.330628 4.068870 37 H 2.446053 6.533564 8.118547 5.261447 6.111881 38 H 4.425859 8.117257 9.443325 7.187471 8.107159 39 H 6.780264 9.957439 11.188826 9.467436 10.414275 40 H 7.129249 9.171107 9.043699 9.033776 9.976897 41 H 4.917606 7.102734 6.743040 6.579472 7.510886 42 H 5.280168 6.503237 2.252753 3.356008 3.545015 43 H 4.721290 6.969849 3.798686 2.592769 2.713649 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191558 6.625312 6.143147 0.000000 10 N 15.696501 14.238036 13.665322 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431800 12 C 1.320307 2.198975 1.342515 7.193072 14.599741 13 C 3.609721 2.430432 1.454067 4.890227 12.328710 14 C 4.486778 2.878879 2.439497 3.775194 11.375812 15 C 4.932727 3.739822 3.278187 3.614380 11.002030 16 C 5.573214 4.243715 4.211432 4.033134 11.154382 17 C 6.168701 5.200768 5.147013 4.821832 11.390772 18 C 6.430739 5.864743 5.509537 5.078082 11.243657 19 C 5.634056 5.317228 4.700940 5.040549 11.475509 20 C 4.720119 4.224946 3.485166 4.550513 11.526657 21 C 5.786141 4.343543 3.762439 2.408758 9.953245 22 C 7.089324 5.400159 5.043944 1.299907 8.874803 23 C 9.189634 7.251917 7.174478 2.307117 7.768515 24 C 9.305713 7.567682 7.248333 1.377382 6.864559 25 C 10.635754 8.980242 8.574617 2.458834 5.389677 26 C 11.809477 10.034741 9.735122 3.739939 4.831830 27 C 13.046378 11.337739 10.970652 4.878388 3.509033 28 C 13.225874 11.690125 11.177760 5.072475 2.596079 29 C 12.198211 10.808191 10.191513 4.224916 3.510808 30 C 10.868746 9.434236 8.851308 2.839346 4.834512 31 C 14.589289 13.099451 12.550526 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585212 16.197259 33 H 2.150605 3.226506 2.129979 7.328413 14.507519 34 H 5.889078 4.236610 4.478617 4.134641 11.247747 35 H 7.478874 6.949311 6.586813 5.461120 10.934928 36 H 6.036508 4.890827 4.041386 2.560455 9.708415 37 H 10.047042 8.027628 8.066675 3.349925 7.732127 38 H 11.843412 9.940621 9.777988 4.093631 5.635824 39 H 13.956278 12.175486 11.873792 5.844462 3.485906 40 H 12.524044 11.290487 10.572974 4.860212 3.488904 41 H 10.093040 8.809688 8.125831 2.463779 5.654391 42 H 3.931489 3.305207 2.068721 4.940669 12.118884 43 H 4.149091 2.781712 2.084866 5.093282 12.399504 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617348 1.516418 0.000000 15 C 4.671288 4.121612 2.677687 1.553806 0.000000 16 C 5.078918 5.054113 3.893848 2.587367 1.485177 17 C 5.808358 5.750549 4.987137 3.821165 2.457697 18 C 6.371734 5.878875 5.296744 4.361470 2.818461 19 C 5.794087 4.924885 4.472263 3.852107 2.412326 20 C 4.845211 3.857234 3.147828 2.661542 1.475363 21 C 5.491020 4.794366 2.596849 1.472674 1.574180 22 C 6.620950 6.175797 3.877814 2.617460 2.674384 23 C 8.505671 8.401152 6.079048 4.784817 4.870533 24 C 8.805693 8.377616 6.027104 4.829427 4.734180 25 C 10.207648 9.648536 7.301627 6.183459 5.979940 26 C 11.287374 10.867180 8.477635 7.327529 7.201752 27 C 12.582121 12.060232 9.680644 8.578641 8.381658 28 C 12.898044 12.167765 9.858988 8.844917 8.526647 29 C 11.974366 11.100974 8.875789 7.931922 7.532292 30 C 10.607897 9.796110 7.549439 6.561444 6.196417 31 C 14.299089 13.507591 11.220254 10.243110 9.890437 32 H 1.080202 3.134259 4.461994 4.885000 5.445671 33 H 3.149835 1.080281 2.876447 4.058188 4.417595 34 H 5.159950 5.480444 4.171696 2.768436 2.226750 35 H 7.443081 6.928830 6.316725 5.341897 3.790606 36 H 5.964055 4.894537 2.761019 2.186141 2.209845 37 H 9.275510 9.323653 7.023603 5.725048 5.841750 38 H 11.207794 10.977132 8.574198 7.378760 7.371880 39 H 13.433103 12.999457 10.595693 9.473729 9.323086 40 H 12.410252 11.385756 9.264147 8.416724 7.935205 41 H 9.934284 8.985849 6.838281 5.935306 5.485113 42 H 4.143919 2.666088 1.087416 2.175393 2.895817 43 H 3.893049 3.176950 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328674 0.000000 21 C 2.636848 3.726711 4.044286 3.615651 2.649894 22 C 3.096315 4.133895 4.643013 4.572933 3.880846 23 C 4.720911 5.567094 6.299807 6.603907 6.139709 24 C 4.842326 5.577545 5.999999 6.180770 5.786185 25 C 6.106181 6.669268 6.902896 7.108080 6.858672 26 C 7.185458 7.738250 8.085968 8.398545 8.166575 27 C 8.395202 8.845923 9.060622 9.374203 9.232112 28 C 8.671337 9.023226 9.011967 9.237259 9.179288 29 C 7.811011 8.135598 7.976610 8.089767 8.045869 30 C 6.495167 6.917369 6.853939 6.941731 6.802559 31 C 10.039979 10.321342 10.227099 10.456818 10.465241 32 H 5.615900 6.274313 6.965802 6.537997 5.694143 33 H 5.520070 6.125501 6.004347 4.883148 3.866474 34 H 1.082884 2.109482 3.402505 3.827953 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380941 4.358141 3.684002 2.728038 37 H 5.538271 6.326248 7.149090 7.560660 7.142146 38 H 7.237660 7.865441 8.397031 8.771745 8.476586 39 H 9.261947 9.714789 10.001705 10.371941 10.229818 40 H 8.306310 8.542829 8.202771 8.235091 8.266112 41 H 5.936911 6.332973 6.118675 6.072846 5.935498 42 H 4.305256 5.242188 5.253397 4.230485 2.932723 43 H 4.676236 5.872495 6.281185 5.509592 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096932 4.721635 3.025055 2.507420 1.400788 27 C 7.281520 5.973487 4.408038 3.778605 2.421870 28 C 7.448667 6.305939 5.209626 4.268496 2.793599 29 C 6.486131 5.516513 4.953219 3.763931 2.421398 30 C 5.124803 4.130417 3.771734 2.484810 1.400264 31 C 8.829765 7.726979 6.623920 5.706901 4.232016 32 H 6.321304 7.339928 9.052544 9.476331 10.909268 33 H 4.999058 6.449847 8.782956 8.594982 9.769446 34 H 2.969138 3.077017 4.280072 4.703075 6.054292 35 H 4.841395 5.243129 6.652507 6.263851 6.981059 36 H 1.085548 2.129266 4.483625 3.906538 4.937327 37 H 4.931064 3.482313 1.080016 2.211308 2.944221 38 H 6.291838 4.839865 2.725624 2.734128 2.161297 39 H 8.227162 6.869154 5.071903 4.655411 3.406643 40 H 6.949110 6.155194 5.896388 4.634514 3.406246 41 H 4.466452 3.729726 4.035384 2.673208 2.145416 42 H 2.752652 4.145293 6.481073 6.199355 7.341289 43 H 3.076891 4.101363 6.080542 6.111889 7.380167 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926645 13.249837 13.639909 12.770321 11.392987 33 H 11.046687 12.169641 12.156917 11.016225 9.767028 34 H 6.987772 8.268428 8.716407 7.998875 6.666672 35 H 8.113878 8.972520 8.842468 7.824480 6.827610 36 H 6.255958 7.319321 7.302887 6.216881 4.927162 37 H 2.915010 4.248631 5.283823 5.309247 4.310803 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083499 42 H 8.599478 9.712776 9.737412 8.652878 7.386936 43 H 8.469107 9.681007 9.932959 9.029767 7.719465 31 32 33 34 35 31 C 0.000000 32 H 15.055166 0.000000 33 H 13.448025 4.165316 0.000000 34 H 10.114856 5.563434 6.090517 0.000000 35 H 9.972462 8.010237 6.995547 4.185516 0.000000 36 H 8.621952 6.890953 4.865849 3.979689 5.081201 37 H 6.626594 9.742625 9.760785 4.969239 7.443514 38 H 4.587935 11.772313 11.255385 6.879508 8.490187 39 H 2.672045 14.060922 13.147978 9.054608 9.897558 40 H 2.673183 13.251734 11.202826 8.614130 7.985090 41 H 4.603185 10.767602 8.885546 6.259209 6.130190 42 H 11.044853 5.193441 2.568808 4.792211 6.214301 43 H 11.292363 4.797412 3.536027 4.764027 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605427 2.255849 0.000000 39 H 8.318907 4.703386 2.462614 0.000000 40 H 6.540221 6.331030 4.957273 4.297940 0.000000 41 H 4.123409 4.781246 4.293426 4.957438 2.486198 42 H 2.492685 7.489864 8.827349 10.679814 8.921239 43 H 3.226473 6.963453 8.497828 10.548334 9.471203 41 42 43 41 H 0.000000 42 H 6.571074 0.000000 43 H 7.095871 1.782416 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): 0.3255875 0.0636695 0.0617262 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 2864.6320331039 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000061 -0.000044 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3000. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 1233 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3000. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2837 1759. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 4 cycles NFock= 4 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 0.000001715 -0.000000372 0.000000009 2 9 -0.000000593 -0.000002191 0.000000403 3 9 -0.000001748 0.000001339 -0.000000131 4 8 0.000001085 0.000000817 -0.000000053 5 1 0.000001257 0.000000897 -0.000000325 6 7 -0.000000722 0.000002441 -0.000000348 7 7 0.000000611 0.000001777 -0.000000432 8 7 -0.000000067 0.000002158 -0.000000255 9 7 0.000000227 -0.000000216 0.000000003 10 7 -0.000000233 -0.000002092 0.000000370 11 6 0.000000339 0.000001885 -0.000000352 12 6 -0.000000684 0.000002558 -0.000000392 13 6 -0.000000040 0.000002066 -0.000000394 14 6 0.000000292 0.000000971 -0.000000195 15 6 -0.000000572 0.000000235 -0.000000025 16 6 -0.000000252 -0.000000717 0.000000115 17 6 -0.000000921 -0.000001326 0.000000291 18 6 -0.000001959 -0.000001341 0.000000327 19 6 -0.000002192 -0.000000091 0.000000133 20 6 -0.000001533 0.000000358 0.000000040 21 6 -0.000000037 0.000000575 -0.000000061 22 6 0.000000433 0.000000099 -0.000000117 23 6 0.000001605 -0.000000892 0.000000064 24 6 0.000000864 -0.000000705 0.000000122 25 6 0.000000629 -0.000001028 0.000000163 26 6 0.000001313 -0.000001428 0.000000171 27 6 0.000001119 -0.000001742 0.000000205 28 6 0.000000194 -0.000001542 0.000000249 29 6 -0.000000531 -0.000001155 0.000000173 30 6 -0.000000298 -0.000000812 0.000000189 31 6 -0.000000111 -0.000001917 0.000000254 32 1 0.000000686 0.000001779 -0.000000332 33 1 -0.000001385 0.000002904 -0.000000394 34 1 0.000000526 -0.000000840 0.000000114 35 1 -0.000002311 -0.000001782 0.000000403 36 1 -0.000000574 0.000001097 -0.000000148 37 1 0.000002285 -0.000001379 0.000000132 38 1 0.000002054 -0.000001638 0.000000164 39 1 0.000001620 -0.000002141 0.000000273 40 1 -0.000001224 -0.000000958 0.000000222 41 1 -0.000000817 -0.000000459 0.000000134 42 1 -0.000000649 0.000002320 -0.000000341 43 1 0.000000598 0.000002489 -0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002904 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 0.000000131 RMS 0.000000027 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= -2.32D-11 DEPred=-2.22D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-8.44145600D-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= 2.24700275D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60287 0.00000 0.00000 -0.00000 -0.00000 2.60287 R15 2.18766 0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 -0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 -0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 -0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 -0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 -0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 -0.00000 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-2.02545 D59 -0.19238 -0.00000 0.00000 -0.00000 -0.00000 -0.19238 D60 -2.54930 -0.00000 0.00000 -0.00000 -0.00000 -2.54930 D61 2.32753 -0.00000 0.00000 -0.00000 -0.00000 2.32753 D62 -0.02939 -0.00000 0.00000 -0.00000 -0.00000 -0.02939 D63 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D64 -0.20508 -0.00000 0.00000 -0.00000 -0.00000 -0.20508 D65 -0.01840 -0.00000 0.00000 -0.00000 -0.00000 -0.01840 D66 2.92186 -0.00000 0.00000 -0.00000 -0.00000 2.92186 D67 -2.82269 0.00000 0.00000 -0.00000 -0.00000 -2.82269 D68 0.53623 -0.00000 0.00000 -0.00000 -0.00000 0.53623 D69 0.51590 0.00000 0.00000 -0.00000 -0.00000 0.51590 D70 -2.40836 -0.00000 0.00000 -0.00000 -0.00000 -2.40836 D71 -0.28212 0.00000 0.00000 0.00000 0.00000 -0.28212 D72 2.62557 0.00000 0.00000 0.00000 0.00000 2.62557 D73 2.72193 0.00000 0.00000 0.00000 0.00000 2.72193 D74 -0.25477 0.00000 0.00000 0.00000 0.00000 -0.25477 D75 -0.14304 0.00000 0.00000 -0.00000 -0.00000 -0.14304 D76 2.98585 -0.00000 0.00000 -0.00000 -0.00000 2.98585 D77 1.17346 0.00000 0.00000 -0.00000 -0.00000 1.17346 D78 -1.98083 -0.00000 0.00000 -0.00000 -0.00000 -1.98084 D79 -2.75550 0.00000 0.00000 -0.00000 -0.00000 -2.75551 D80 0.37339 -0.00000 0.00000 -0.00000 -0.00000 0.37338 D81 0.01167 0.00000 0.00000 0.00000 0.00000 0.01167 D82 -3.13821 0.00000 0.00000 0.00000 0.00000 -3.13821 D83 -3.12471 -0.00000 0.00000 0.00000 0.00000 -3.12471 D84 0.00860 -0.00000 0.00000 0.00000 0.00000 0.00860 D85 -3.00730 0.00000 0.00000 0.00002 0.00002 -3.00729 D86 0.13499 0.00000 0.00000 0.00001 0.00001 0.13501 D87 0.14293 0.00000 0.00000 0.00002 0.00002 0.14294 D88 -2.99796 0.00000 0.00000 0.00001 0.00001 -2.99795 D89 -3.13341 -0.00000 0.00000 0.00000 0.00000 -3.13341 D90 0.01837 0.00000 0.00000 0.00000 0.00000 0.01837 D91 0.00748 -0.00000 0.00000 0.00000 0.00000 0.00748 D92 -3.12392 0.00000 0.00000 0.00000 0.00000 -3.12392 D93 3.13491 -0.00000 0.00000 -0.00000 -0.00000 3.13491 D94 -0.00544 0.00000 0.00000 -0.00000 -0.00000 -0.00544 D95 -0.00599 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Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.275198D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582865 5.331210 7.264137 2 9 0 -1.125990 7.964979 3.820216 3 9 0 3.877126 9.621363 3.832069 4 8 0 3.100040 5.639931 4.899415 5 1 0 3.275053 5.388970 3.970573 6 7 0 5.296560 7.400542 0.961295 7 7 0 4.416011 5.999730 2.488753 8 7 0 4.967716 7.072037 3.097033 9 7 0 2.037245 7.549115 8.475043 10 7 0 -0.334696 9.377303 15.478922 11 6 0 4.635382 6.244786 1.209158 12 6 0 5.483613 7.895690 2.170862 13 6 0 4.926129 7.189492 4.545752 14 6 0 3.519076 6.945277 5.055737 15 6 0 2.407036 8.020751 4.910695 16 6 0 1.047496 7.532815 4.565268 17 6 0 0.103328 8.392353 4.139257 18 6 0 0.339788 9.824224 4.264401 19 6 0 1.628899 10.191365 4.201993 20 6 0 2.656151 9.361253 4.347054 21 6 0 3.043500 7.598252 6.287086 22 6 0 2.260640 6.935969 7.350808 23 6 0 0.956770 5.544715 8.846185 24 6 0 1.298766 6.773333 9.341064 25 6 0 0.947362 7.316158 10.666789 26 6 0 0.338700 6.517178 11.643195 27 6 0 0.005263 7.042958 12.881121 28 6 0 0.283817 8.385912 13.160687 29 6 0 0.896909 9.192547 12.196425 30 6 0 1.224969 8.656951 10.959957 31 6 0 -0.058801 8.935561 14.445033 32 1 0 4.306278 5.565843 0.436136 33 1 0 5.967387 8.828030 2.423271 34 1 0 0.817127 6.480107 4.671909 35 1 0 -0.478053 10.459514 4.598602 36 1 0 3.666291 8.391677 6.688363 37 1 0 0.375580 4.764127 9.314517 38 1 0 0.129969 5.471825 11.442359 39 1 0 -0.464824 6.421792 13.635132 40 1 0 1.110931 10.231568 12.420681 41 1 0 1.699868 9.271322 10.204318 42 1 0 5.297161 8.175366 4.815676 43 1 0 5.570563 6.422110 4.984051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112263 0.000000 3 F 5.953834 5.270192 0.000000 4 O 2.826489 4.942656 4.194626 0.000000 5 H 3.703296 5.101727 4.277245 0.977936 0.000000 6 N 7.602597 7.052742 3.897201 4.840789 4.145921 7 N 5.592667 6.028995 3.900143 2.769932 1.967384 8 N 5.643797 6.201096 2.868576 2.964409 2.541828 9 N 2.567461 5.643263 5.407086 4.190421 5.146712 10 N 9.355779 11.770567 12.387421 11.734195 12.703511 11 C 6.842167 6.555158 4.342337 4.042415 3.195047 12 C 6.908968 6.812638 2.884156 4.267888 3.794778 13 C 4.692574 6.144586 2.742945 2.420913 2.509733 14 C 3.351292 4.913547 2.964287 1.379839 1.912909 15 C 3.667639 3.697909 2.426223 2.479655 2.926356 16 C 3.523858 2.337929 3.592551 2.812046 3.148293 17 C 4.617846 1.340022 3.980751 4.139318 4.371339 18 C 5.543540 2.408858 3.569429 5.052775 5.326687 19 C 5.744558 3.562578 2.348675 4.833860 5.081966 20 C 5.089456 4.065924 1.350424 3.788189 4.037797 21 C 2.868373 4.858456 3.288619 2.400802 3.209482 22 C 1.744174 4.999321 4.712312 2.897177 3.853340 23 C 1.714776 5.954489 7.091466 4.492179 5.400953 24 C 2.544416 6.146481 6.716266 4.925183 5.887643 25 C 3.990228 7.182988 7.785299 6.380154 7.346530 26 C 4.704319 8.089528 9.119765 7.339832 8.292416 27 C 6.080248 9.177683 10.174715 8.674892 9.634576 28 C 6.766686 9.455641 10.072801 9.149871 10.118664 29 C 6.301423 8.704018 8.889771 8.409591 9.369494 30 C 4.984750 7.548625 7.666212 7.024847 7.983360 31 C 8.200712 10.722297 11.340054 10.581033 11.550203 32 H 7.354837 6.835012 5.306956 4.623998 3.686048 33 H 7.408494 7.280956 2.642590 4.951459 4.633567 34 H 2.936999 2.589582 4.465022 2.443225 2.779183 35 H 6.136119 2.692287 4.500850 6.010126 6.339609 36 H 3.746817 5.601277 3.116888 3.330628 4.068869 37 H 2.446053 6.533569 8.118546 5.261448 6.111883 38 H 4.425858 8.117286 9.443324 7.187468 8.107158 39 H 6.780264 9.957467 11.188825 9.467434 10.414274 40 H 7.129248 9.171109 9.043696 9.033777 9.976899 41 H 4.917605 7.102730 6.743036 6.579474 7.510889 42 H 5.280169 6.503236 2.252751 3.356008 3.545014 43 H 4.721291 6.969848 3.798685 2.592769 2.713647 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191557 6.625314 6.143147 0.000000 10 N 15.696500 14.238037 13.665321 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825897 15.431802 12 C 1.320307 2.198975 1.342515 7.193070 14.599739 13 C 3.609721 2.430432 1.454067 4.890226 12.328707 14 C 4.486777 2.878882 2.439497 3.775194 11.375812 15 C 4.932724 3.739828 3.278188 3.614382 11.002034 16 C 5.573209 4.243720 4.211431 4.033138 11.154391 17 C 6.168694 5.200773 5.147012 4.821838 11.390786 18 C 6.430732 5.864748 5.509537 5.078089 11.243672 19 C 5.634052 5.317235 4.700941 5.040554 11.475519 20 C 4.720117 4.224953 3.485168 4.550514 11.526661 21 C 5.786140 4.343546 3.762439 2.408758 9.953245 22 C 7.089323 5.400161 5.043944 1.299907 8.874803 23 C 9.189633 7.251919 7.174479 2.307117 7.768514 24 C 9.305711 7.567684 7.248333 1.377382 6.864559 25 C 10.635753 8.980244 8.574616 2.458834 5.389677 26 C 11.809474 10.034741 9.735119 3.739938 4.831830 27 C 13.046376 11.337739 10.970650 4.878388 3.509033 28 C 13.225872 11.690127 11.177760 5.072475 2.596079 29 C 12.198211 10.808194 10.191515 4.224917 3.510808 30 C 10.868746 9.434239 8.851310 2.839348 4.834512 31 C 14.589288 13.099453 12.550525 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585214 16.197262 33 H 2.150605 3.226506 2.129980 7.328410 14.507515 34 H 5.889073 4.236614 4.478617 4.134645 11.247754 35 H 7.478867 6.949316 6.586813 5.461130 10.934949 36 H 6.036508 4.890829 4.041387 2.560454 9.708413 37 H 10.047041 8.027630 8.066676 3.349926 7.732126 38 H 11.843408 9.940619 9.777982 4.093630 5.635824 39 H 13.956275 12.175485 11.873788 5.844461 3.485906 40 H 12.524045 11.290492 10.572977 4.860214 3.488903 41 H 10.093041 8.809693 8.125835 2.463781 5.654390 42 H 3.931489 3.305207 2.068721 4.940669 12.118881 43 H 4.149093 2.781709 2.084866 5.093280 12.399499 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066079 3.617346 1.516419 0.000000 15 C 4.671291 4.121609 2.677687 1.553807 0.000000 16 C 5.078919 5.054107 3.893848 2.587367 1.485177 17 C 5.808359 5.750541 4.987136 3.821165 2.457697 18 C 6.371735 5.878868 5.296744 4.361470 2.818461 19 C 5.794091 4.924880 4.472264 3.852108 2.412326 20 C 4.845216 3.857231 3.147829 2.661542 1.475362 21 C 5.491021 4.794364 2.596849 1.472674 1.574181 22 C 6.620951 6.175796 3.877814 2.617460 2.674384 23 C 8.505672 8.401151 6.079049 4.784818 4.870534 24 C 8.805694 8.377615 6.027103 4.829427 4.734182 25 C 10.207649 9.648534 7.301625 6.183459 5.979943 26 C 11.287373 10.867176 8.477630 7.327528 7.201757 27 C 12.582121 12.060228 9.680639 8.578639 8.381663 28 C 12.898046 12.167763 9.858986 8.844916 8.526650 29 C 11.974369 11.100974 8.875790 7.931923 7.532294 30 C 10.607900 9.796110 7.549441 6.561446 6.196418 31 C 14.299091 13.507589 11.220252 10.243110 9.890441 32 H 1.080202 3.134259 4.461994 4.885002 5.445675 33 H 3.149835 1.080281 2.876448 4.058185 4.417588 34 H 5.159951 5.480439 4.171696 2.768436 2.226750 35 H 7.443083 6.928822 6.316726 5.341898 3.790607 36 H 5.964056 4.894536 2.761019 2.186141 2.209844 37 H 9.275511 9.323652 7.023604 5.725049 5.841751 38 H 11.207793 10.977126 8.574190 7.378757 7.371885 39 H 13.433103 12.999452 10.595686 9.473727 9.323092 40 H 12.410255 11.385757 9.264150 8.416725 7.935205 41 H 9.934288 8.985851 6.838286 5.935309 5.485112 42 H 4.143919 2.666088 1.087416 2.175393 2.895818 43 H 3.893048 3.176953 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745521 2.359607 1.341824 0.000000 20 C 2.445112 2.738404 2.363622 1.328675 0.000000 21 C 2.636849 3.726712 4.044288 3.615653 2.649893 22 C 3.096316 4.133898 4.643016 4.572935 3.880846 23 C 4.720913 5.567098 6.299810 6.603910 6.139710 24 C 4.842331 5.577553 6.000007 6.180775 5.786186 25 C 6.106187 6.669278 6.902906 7.108086 6.858675 26 C 7.185469 7.738267 8.085986 8.398557 8.166579 27 C 8.395213 8.845941 9.060641 9.374215 9.232117 28 C 8.671344 9.023238 9.011980 9.237267 9.179291 29 C 7.811014 8.135604 7.976616 8.089771 8.045870 30 C 6.495169 6.917373 6.853944 6.941733 6.802559 31 C 10.039986 10.321355 10.227114 10.456827 10.465245 32 H 5.615904 6.274317 6.965807 6.538004 5.694149 33 H 5.520061 6.125489 6.004335 4.883136 3.866465 34 H 1.082884 2.109482 3.402504 3.827954 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380942 4.358142 3.684003 2.728037 37 H 5.538273 6.326252 7.149093 7.560663 7.142146 38 H 7.237673 7.865463 8.397053 8.771759 8.476591 39 H 9.261960 9.714811 10.001727 10.371956 10.229824 40 H 8.306311 8.542831 8.202774 8.235092 8.266112 41 H 5.936908 6.332969 6.118671 6.072843 5.935495 42 H 4.305256 5.242188 5.253397 4.230485 2.932723 43 H 4.676236 5.872495 6.281185 5.509593 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540215 1.475023 0.000000 26 C 6.096931 4.721634 3.025055 2.507419 1.400788 27 C 7.281519 5.973486 4.408038 3.778604 2.421870 28 C 7.448668 6.305939 5.209625 4.268496 2.793599 29 C 6.486133 5.516513 4.953218 3.763931 2.421398 30 C 5.124805 4.130418 3.771733 2.484810 1.400264 31 C 8.829765 7.726979 6.623919 5.706901 4.232015 32 H 6.321306 7.339929 9.052545 9.476333 10.909270 33 H 4.999054 6.449844 8.782954 8.594979 9.769443 34 H 2.969138 3.077018 4.280074 4.703080 6.054298 35 H 4.841398 5.243133 6.652513 6.263861 6.981073 36 H 1.085548 2.129266 4.483625 3.906538 4.937326 37 H 4.931064 3.482313 1.080016 2.211308 2.944220 38 H 6.291835 4.839863 2.725625 2.734127 2.161297 39 H 8.227160 6.869153 5.071903 4.655411 3.406643 40 H 6.949112 6.155195 5.896386 4.634514 3.406246 41 H 4.466455 3.729727 4.035383 2.673208 2.145417 42 H 2.752653 4.145293 6.481074 6.199354 7.341288 43 H 3.076891 4.101363 6.080542 6.111887 7.380164 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926646 13.249839 13.639912 12.770324 11.392990 33 H 11.046681 12.169636 12.156914 11.016223 9.767027 34 H 6.987782 8.268438 8.716413 7.998877 6.666673 35 H 8.113902 8.972545 8.842487 7.824490 6.827617 36 H 6.255955 7.319318 7.302886 6.216882 4.927164 37 H 2.915011 4.248631 5.283822 5.309245 4.310802 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083499 42 H 8.599473 9.712771 9.737410 8.652880 7.386939 43 H 8.469098 9.680998 9.932954 9.029768 7.719466 31 32 33 34 35 31 C 0.000000 32 H 15.055168 0.000000 33 H 13.448021 4.165316 0.000000 34 H 10.114862 5.563437 6.090510 0.000000 35 H 9.972482 8.010241 6.995535 4.185516 0.000000 36 H 8.621951 6.890955 4.865846 3.979689 5.081204 37 H 6.626593 9.742627 9.760783 4.969241 7.443519 38 H 4.587935 11.772313 11.255378 6.879521 8.490215 39 H 2.672045 14.060923 13.147972 9.054621 9.897588 40 H 2.673183 13.251738 11.202826 8.614130 7.985095 41 H 4.603185 10.767606 8.885546 6.259206 6.130187 42 H 11.044851 5.193442 2.568809 4.792211 6.214302 43 H 11.292358 4.797410 3.536032 4.764027 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605421 2.255853 0.000000 39 H 8.318904 4.703386 2.462614 0.000000 40 H 6.540224 6.331027 4.957273 4.297940 0.000000 41 H 4.123413 4.781243 4.293426 4.957438 2.486198 42 H 2.492686 7.489865 8.827340 10.679808 8.921243 43 H 3.226473 6.963454 8.497814 10.548322 9.471207 41 42 43 41 H 0.000000 42 H 6.571081 0.000000 43 H 7.095878 1.782416 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): 0.3255872 0.0636695 0.0617262 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 2864.6317683634 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000018 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1222 351. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2404 1991. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001639 -0.000000454 -0.000000044 2 9 -0.000000640 -0.000002220 0.000000407 3 9 -0.000001827 0.000001333 -0.000000131 4 8 0.000001163 0.000000722 -0.000000239 5 1 0.000001202 0.000000892 -0.000000169 6 7 -0.000000460 0.000002465 -0.000000385 7 7 0.000000537 0.000001778 -0.000000270 8 7 -0.000000053 0.000002124 -0.000000394 9 7 0.000000175 -0.000000119 -0.000000013 10 7 -0.000000285 -0.000002112 0.000000333 11 6 0.000000252 0.000002009 -0.000000303 12 6 -0.000000812 0.000002534 -0.000000370 13 6 0.000000009 0.000002050 -0.000000326 14 6 0.000000199 0.000001048 -0.000000188 15 6 -0.000000480 0.000000259 0.000000002 16 6 -0.000000244 -0.000000688 0.000000124 17 6 -0.000000903 -0.000001372 0.000000274 18 6 -0.000001873 -0.000001136 0.000000295 19 6 -0.000002175 -0.000000320 0.000000168 20 6 -0.000001574 0.000000467 -0.000000005 21 6 -0.000000073 0.000000671 -0.000000123 22 6 0.000000553 0.000000045 0.000000032 23 6 0.000001714 -0.000000958 0.000000066 24 6 0.000000876 -0.000000689 0.000000038 25 6 0.000000632 -0.000001002 0.000000124 26 6 0.000001311 -0.000001491 0.000000132 27 6 0.000001031 -0.000001864 0.000000202 28 6 0.000000173 -0.000001615 0.000000199 29 6 -0.000000438 -0.000001032 0.000000156 30 6 -0.000000249 -0.000000858 0.000000114 31 6 -0.000000090 -0.000001776 0.000000519 32 1 0.000000657 0.000001772 -0.000000336 33 1 -0.000001401 0.000002849 -0.000000403 34 1 0.000000526 -0.000000886 0.000000114 35 1 -0.000002299 -0.000001795 0.000000438 36 1 -0.000000608 0.000001059 -0.000000149 37 1 0.000002295 -0.000001356 0.000000094 38 1 0.000002004 -0.000001598 0.000000153 39 1 0.000001574 -0.000002114 0.000000270 40 1 -0.000001201 -0.000000947 0.000000254 41 1 -0.000000775 -0.000000466 0.000000136 42 1 -0.000000665 0.000002297 -0.000000348 43 1 0.000000605 0.000002494 -0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002849 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 0.000000220 RMS 0.000000046 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= -2.32D-11 DEPred=-2.28D-12 R= 1.02D+01 Trust test= 1.02D+01 RLast= 3.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-5.19031765D-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= 2.24700272D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 -0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60287 -0.00000 0.00000 0.00000 0.00000 2.60287 R15 2.18766 -0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 -0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 -0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 -0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 -0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 -0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 -0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04093 -0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55227 A2 1.87132 0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 -0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 -0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27676 A8 1.95007 -0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 -0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 -0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90259 A18 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 -0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10532 0.00000 0.00000 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0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12769 0.00000 0.00000 0.00001 0.00001 3.12769 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.839670D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582909 5.331193 7.264150 2 9 0 -1.126001 7.964952 3.820263 3 9 0 3.877105 9.621360 3.832048 4 8 0 3.100059 5.639926 4.899416 5 1 0 3.275059 5.388971 3.970570 6 7 0 5.296557 7.400555 0.961284 7 7 0 4.415989 5.999752 2.488740 8 7 0 4.967712 7.072049 3.097021 9 7 0 2.037257 7.549111 8.475043 10 7 0 -0.334734 9.377326 15.478899 11 6 0 4.635362 6.244808 1.209146 12 6 0 5.483620 7.895696 2.170852 13 6 0 4.926134 7.189502 4.545741 14 6 0 3.519086 6.945276 5.055735 15 6 0 2.407039 8.020743 4.910701 16 6 0 1.047498 7.532799 4.565288 17 6 0 0.103319 8.392332 4.139290 18 6 0 0.339773 9.824205 4.264434 19 6 0 1.628881 10.191350 4.202009 20 6 0 2.656141 9.361245 4.347055 21 6 0 3.043515 7.598248 6.287088 22 6 0 2.260664 6.935961 7.350813 23 6 0 0.956808 5.544701 8.846196 24 6 0 1.298784 6.773326 9.341066 25 6 0 0.947367 7.316158 10.666786 26 6 0 0.338644 6.517197 11.643171 27 6 0 0.005197 7.042984 12.881091 28 6 0 0.283802 8.385924 13.160675 29 6 0 0.896954 9.192539 12.196434 30 6 0 1.225023 8.656937 10.959971 31 6 0 -0.058828 8.935579 14.445014 32 1 0 4.306244 5.565872 0.436123 33 1 0 5.967410 8.828028 2.423262 34 1 0 0.817136 6.480089 4.671930 35 1 0 -0.478066 10.459489 4.598649 36 1 0 3.666304 8.391677 6.688361 37 1 0 0.375631 4.764105 9.314532 38 1 0 0.129868 5.471856 11.442321 39 1 0 -0.464939 6.421833 13.635085 40 1 0 1.111014 10.231549 12.420702 41 1 0 1.699968 9.271293 10.204348 42 1 0 5.297160 8.175379 4.815664 43 1 0 5.570577 6.422125 4.984036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112264 0.000000 3 F 5.953839 5.270189 0.000000 4 O 2.826487 4.942660 4.194626 0.000000 5 H 3.703293 5.101724 4.277238 0.977936 0.000000 6 N 7.602602 7.052769 3.897192 4.840795 4.145929 7 N 5.592661 6.028981 3.900117 2.769929 1.967383 8 N 5.643796 6.201104 2.868567 2.964411 2.541833 9 N 2.567461 5.643234 5.407093 4.190422 5.146711 10 N 9.355781 11.770501 12.387424 11.734198 12.703511 11 C 6.842166 6.555160 4.342312 4.042417 3.195050 12 C 6.908974 6.812668 2.884160 4.267895 3.794786 13 C 4.692570 6.144589 2.742946 2.420913 2.509738 14 C 3.351290 4.913548 2.964289 1.379840 1.912908 15 C 3.667641 3.697909 2.426224 2.479655 2.926351 16 C 3.523861 2.337929 3.592549 2.812048 3.148288 17 C 4.617847 1.340022 3.980749 4.139321 4.371335 18 C 5.543541 2.408859 3.569429 5.052778 5.326683 19 C 5.744558 3.562576 2.348675 4.833859 5.081959 20 C 5.089459 4.065924 1.350424 3.788189 4.037792 21 C 2.868373 4.858452 3.288627 2.400803 3.209481 22 C 1.744174 4.999310 4.712319 2.897177 3.853338 23 C 1.714776 5.954469 7.091471 4.492178 5.400950 24 C 2.544417 6.146448 6.716272 4.925185 5.887642 25 C 3.990229 7.182943 7.785304 6.380156 7.346530 26 C 4.704320 8.089442 9.119768 7.339839 8.292419 27 C 6.080249 9.177594 10.174717 8.674899 9.634580 28 C 6.766688 9.455583 10.072805 9.149874 10.118664 29 C 6.301425 8.703996 8.889777 8.409589 9.369490 30 C 4.984751 7.548614 7.666220 7.024844 7.983355 31 C 8.200714 10.722235 11.340058 10.581036 11.550203 32 H 7.354834 6.835003 5.306925 4.623998 3.686049 33 H 7.408502 7.281001 2.642617 4.951468 4.633577 34 H 2.937002 2.589582 4.465019 2.443227 2.779177 35 H 6.136118 2.692289 4.500851 6.010127 6.339605 36 H 3.746816 5.601273 3.116902 3.330628 4.068870 37 H 2.446052 6.533552 8.118551 5.261446 6.111878 38 H 4.425859 8.117173 9.443327 7.187481 8.107167 39 H 6.780264 9.957356 11.188826 9.467444 10.414279 40 H 7.129250 9.171110 9.043703 9.033772 9.976892 41 H 4.917607 7.102758 6.743047 6.579467 7.510880 42 H 5.280165 6.503237 2.252757 3.356008 3.545017 43 H 4.721286 6.969851 3.798688 2.592769 2.713655 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191561 6.625307 6.143148 0.000000 10 N 15.696503 14.238033 13.665326 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825894 15.431797 12 C 1.320307 2.198975 1.342515 7.193078 14.599747 13 C 3.609721 2.430433 1.454067 4.890230 12.328717 14 C 4.486782 2.878873 2.439497 3.775195 11.375814 15 C 4.932732 3.739810 3.278186 3.614375 11.002020 16 C 5.573225 4.243703 4.211434 4.033122 11.154360 17 C 6.168716 5.200757 5.147017 4.821814 11.390735 18 C 6.430753 5.864730 5.509540 5.078064 11.243616 19 C 5.634065 5.317213 4.700940 5.040537 11.475481 20 C 4.720122 4.224930 3.485164 4.550509 11.526645 21 C 5.786144 4.343537 3.762438 2.408758 9.953244 22 C 7.089328 5.400154 5.043944 1.299907 8.874803 23 C 9.189638 7.251913 7.174479 2.307117 7.768517 24 C 9.305716 7.567678 7.248335 1.377382 6.864560 25 C 10.635758 8.980239 8.574619 2.458834 5.389678 26 C 11.809484 10.034744 9.735132 3.739942 4.831830 27 C 13.046384 11.337741 10.970661 4.878390 3.509033 28 C 13.225876 11.690122 11.177763 5.072475 2.596079 29 C 12.198209 10.808182 10.191509 4.224914 3.510809 30 C 10.868745 9.434227 8.851303 2.839343 4.834513 31 C 14.589291 13.099448 12.550529 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585207 16.197252 33 H 2.150605 3.226506 2.129979 7.328423 14.507529 34 H 5.889088 4.236600 4.478620 4.134631 11.247727 35 H 7.478889 6.949298 6.586816 5.461097 10.934874 36 H 6.036510 4.890822 4.041386 2.560458 9.708417 37 H 10.047045 8.027624 8.066675 3.349925 7.732131 38 H 11.843424 9.940630 9.778005 4.093637 5.635824 39 H 13.956287 12.175492 11.873805 5.844465 3.485906 40 H 12.524039 11.290475 10.572965 4.860208 3.488904 41 H 10.093035 8.809674 8.125818 2.463772 5.654391 42 H 3.931488 3.305206 2.068721 4.940671 12.118890 43 H 4.149090 2.781721 2.084867 5.093287 12.399518 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539606 0.000000 14 C 4.066076 3.617353 1.516418 0.000000 15 C 4.671282 4.121622 2.677686 1.553806 0.000000 16 C 5.078915 5.054128 3.893849 2.587368 1.485177 17 C 5.808357 5.750568 4.987138 3.821165 2.457697 18 C 6.371730 5.878894 5.296745 4.361470 2.818461 19 C 5.794079 4.924901 4.472262 3.852106 2.412324 20 C 4.845201 3.857245 3.147827 2.661542 1.475363 21 C 5.491017 4.794371 2.596848 1.472674 1.574180 22 C 6.620948 6.175803 3.877814 2.617460 2.674382 23 C 8.505671 8.401156 6.079049 4.784817 4.870531 24 C 8.805692 8.377622 6.027107 4.829428 4.734175 25 C 10.207647 9.648542 7.301631 6.183460 5.979933 26 C 11.287376 10.867192 8.477651 7.327535 7.201739 27 C 12.582122 12.060243 9.680658 8.578645 8.381645 28 C 12.898042 12.167771 9.858994 8.844918 8.526638 29 C 11.974360 11.100973 8.875785 7.931919 7.532288 30 C 10.607891 9.796109 7.549433 6.561441 6.196415 31 C 14.299087 13.507596 11.220261 10.243112 9.890427 32 H 1.080202 3.134259 4.461995 4.884997 5.445661 33 H 3.149835 1.080281 2.876446 4.058197 4.417613 34 H 5.159949 5.480457 4.171697 2.768436 2.226750 35 H 7.443078 6.928849 6.316724 5.341896 3.790606 36 H 5.964052 4.894541 2.761018 2.186141 2.209845 37 H 9.275509 9.323657 7.023602 5.725047 5.841749 38 H 11.207801 10.977150 8.574223 7.378770 7.371865 39 H 13.433107 12.999472 10.595714 9.473737 9.323070 40 H 12.410243 11.385751 9.264136 8.416718 7.935204 41 H 9.934275 8.985842 6.838263 5.935298 5.485118 42 H 4.143918 2.666087 1.087416 2.175393 2.895815 43 H 3.893053 3.176945 1.093744 2.118358 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745518 2.359605 1.341824 0.000000 20 C 2.445112 2.738404 2.363624 1.328674 0.000000 21 C 2.636847 3.726708 4.044284 3.615649 2.649895 22 C 3.096310 4.133888 4.643006 4.572928 3.880846 23 C 4.720903 5.567083 6.299796 6.603900 6.139708 24 C 4.842314 5.577526 5.999980 6.180757 5.786181 25 C 6.106164 6.669241 6.902868 7.108061 6.858665 26 C 7.185426 7.738200 8.085918 8.398511 8.166560 27 C 8.395170 8.845872 9.060569 9.374168 9.232097 28 C 8.671316 9.023193 9.011931 9.237234 9.179277 29 C 7.811004 8.135586 7.976596 8.089757 8.045865 30 C 6.495165 6.917364 6.853933 6.941726 6.802558 31 C 10.039957 10.321307 10.227060 10.456791 10.465229 32 H 5.615891 6.274304 6.965792 6.537983 5.694128 33 H 5.520093 6.125532 6.004380 4.883177 3.866497 34 H 1.082884 2.109482 3.402505 3.827951 3.433445 35 H 3.300602 2.195942 1.088185 2.160659 3.330570 36 H 3.478973 4.380939 4.358138 3.684001 2.728041 37 H 5.538265 6.326240 7.149083 7.560655 7.142145 38 H 7.237618 7.865377 8.396968 8.771703 8.476568 39 H 9.261907 9.714726 10.001640 10.371897 10.229798 40 H 8.306312 8.542831 8.202771 8.235090 8.266113 41 H 5.936925 6.332993 6.118695 6.072860 5.935507 42 H 4.305256 5.242187 5.253395 4.230482 2.932721 43 H 4.676237 5.872497 6.281185 5.509591 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096935 4.721637 3.025053 2.507420 1.400788 27 C 7.281523 5.973488 4.408037 3.778605 2.421870 28 C 7.448667 6.305939 5.209627 4.268497 2.793600 29 C 6.486128 5.516511 4.953221 3.763931 2.421399 30 C 5.124799 4.130415 3.771737 2.484810 1.400264 31 C 8.829765 7.726979 6.623922 5.706902 4.232016 32 H 6.321300 7.339924 9.052541 9.476328 10.909263 33 H 4.999067 6.449856 8.782964 8.594992 9.769456 34 H 2.969137 3.077012 4.280065 4.703064 6.054277 35 H 4.841390 5.243119 6.652493 6.263826 6.981023 36 H 1.085548 2.129266 4.483625 3.906540 4.937330 37 H 4.931064 3.482312 1.080016 2.211308 2.944222 38 H 6.291845 4.839869 2.725620 2.734129 2.161298 39 H 8.227166 6.869156 5.071901 4.655412 3.406644 40 H 6.949105 6.155191 5.896391 4.634514 3.406246 41 H 4.466445 3.729721 4.035388 2.673208 2.145416 42 H 2.752650 4.145292 6.481073 6.199357 7.341293 43 H 3.076890 4.101364 6.080544 6.111896 7.380177 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399742 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926642 13.249834 13.639903 12.770313 11.392979 33 H 11.046704 12.169657 12.156927 11.016228 9.767031 34 H 6.987742 8.268399 8.716389 7.998870 6.666671 35 H 8.113814 8.972453 8.842421 7.824461 6.827600 36 H 6.255968 7.319329 7.302890 6.216876 4.927156 37 H 2.915006 4.248629 5.283826 5.309252 4.310809 38 H 1.084743 2.134020 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599494 9.712791 9.737417 8.652872 7.386928 43 H 8.469134 9.681032 9.932971 9.029763 7.719457 31 32 33 34 35 31 C 0.000000 32 H 15.055159 0.000000 33 H 13.448035 4.165316 0.000000 34 H 10.114837 5.563428 6.090537 0.000000 35 H 9.972411 8.010227 6.995580 4.185516 0.000000 36 H 8.621955 6.890949 4.865857 3.979688 5.081196 37 H 6.626598 9.742623 9.760792 4.969233 7.443504 38 H 4.587935 11.772313 11.255408 6.879467 8.490107 39 H 2.672046 14.060919 13.147998 9.054571 9.897475 40 H 2.673184 13.251724 11.202824 8.614133 7.985090 41 H 4.603185 10.767593 8.885542 6.259223 6.130213 42 H 11.044858 5.193440 2.568808 4.792210 6.214297 43 H 11.292376 4.797418 3.536017 4.764028 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605442 2.255837 0.000000 39 H 8.318919 4.703381 2.462613 0.000000 40 H 6.540212 6.331037 4.957273 4.297940 0.000000 41 H 4.123393 4.781253 4.293426 4.957438 2.486198 42 H 2.492683 7.489863 8.827374 10.679835 8.921225 43 H 3.226471 6.963453 8.497869 10.548369 9.471189 41 42 43 41 H 0.000000 42 H 6.571053 0.000000 43 H 7.095846 1.782416 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): 0.3255882 0.0636695 0.0617263 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 2864.6326180977 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000071 -0.000050 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2538. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3309 2653. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3299 2681. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 4 cycles NFock= 4 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 0.000001674 -0.000000347 0.000000045 2 9 -0.000000643 -0.000002214 0.000000377 3 9 -0.000001768 0.000001330 -0.000000090 4 8 0.000001039 0.000000842 0.000000019 5 1 0.000001282 0.000000900 -0.000000387 6 7 -0.000000723 0.000002479 -0.000000309 7 7 0.000000646 0.000001740 -0.000000454 8 7 -0.000000034 0.000002229 -0.000000273 9 7 0.000000258 -0.000000261 -0.000000058 10 7 -0.000000195 -0.000002120 0.000000308 11 6 0.000000315 0.000001818 -0.000000330 12 6 -0.000000718 0.000002555 -0.000000376 13 6 -0.000000061 0.000002050 -0.000000414 14 6 0.000000341 0.000001077 -0.000000198 15 6 -0.000000589 0.000000192 -0.000000142 16 6 -0.000000227 -0.000000717 0.000000141 17 6 -0.000000920 -0.000001252 0.000000311 18 6 -0.000001870 -0.000001480 0.000000322 19 6 -0.000002135 0.000000016 0.000000085 20 6 -0.000001600 0.000000308 0.000000095 21 6 -0.000000055 0.000000539 0.000000025 22 6 0.000000476 0.000000169 -0.000000130 23 6 0.000001592 -0.000000907 0.000000039 24 6 0.000000856 -0.000000738 0.000000119 25 6 0.000000626 -0.000001043 0.000000182 26 6 0.000001302 -0.000001412 0.000000207 27 6 0.000001155 -0.000001662 0.000000234 28 6 0.000000209 -0.000001584 0.000000199 29 6 -0.000000579 -0.000001177 0.000000238 30 6 -0.000000308 -0.000000794 0.000000203 31 6 -0.000000146 -0.000001902 0.000000287 32 1 0.000000704 0.000001776 -0.000000362 33 1 -0.000001404 0.000002902 -0.000000407 34 1 0.000000524 -0.000000855 0.000000111 35 1 -0.000002336 -0.000001741 0.000000411 36 1 -0.000000580 0.000001114 -0.000000167 37 1 0.000002275 -0.000001387 0.000000144 38 1 0.000002055 -0.000001665 0.000000168 39 1 0.000001637 -0.000002140 0.000000267 40 1 -0.000001230 -0.000000960 0.000000219 41 1 -0.000000816 -0.000000437 0.000000107 42 1 -0.000000635 0.000002299 -0.000000342 43 1 0.000000606 0.000002459 -0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002902 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 0.000000179 RMS 0.000000047 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= 5.28D-11 DEPred=-2.84D-11 R=-1.86D+00 Trust test=-1.86D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-3.91392771D-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= 2.24700287D-03 Quartic linear search produced a step of -0.86014. Iteration 1 RMS(Cart)= 0.00003247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 -0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60752 -0.00000 -0.00000 0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 -0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 -0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 -0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 -0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60287 0.00000 -0.00000 -0.00000 -0.00000 2.60287 R15 2.18766 -0.00000 -0.00000 0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 0.00000 -0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 0.00000 0.00000 -0.00000 0.00000 2.86562 R19 2.05492 0.00000 -0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 0.00000 -0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 -0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 -0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 -0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 -0.00000 -0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 -0.00000 -0.00000 0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 -0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 -0.00000 0.00000 2.05637 R31 2.51083 0.00000 0.00000 -0.00000 0.00000 2.51083 R32 2.79206 0.00000 -0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 -0.00000 0.00000 2.05139 R34 2.58511 -0.00000 -0.00000 0.00000 -0.00000 2.58511 R35 2.04093 0.00000 0.00000 -0.00000 0.00000 2.04093 R36 2.78739 0.00000 -0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 -0.00000 0.00000 -0.00000 2.64711 R38 2.64612 0.00000 -0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 -0.00000 0.00000 2.04987 R41 2.64513 -0.00000 -0.00000 0.00000 -0.00000 2.64513 R42 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R43 2.64315 -0.00000 -0.00000 0.00000 0.00000 2.64315 R44 2.71821 -0.00000 -0.00000 0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 -0.00000 0.00000 -0.00000 2.62076 R46 2.04899 -0.00000 -0.00000 0.00000 -0.00000 2.04899 R47 2.04752 0.00000 0.00000 -0.00000 0.00000 2.04752 A1 1.55227 0.00000 0.00000 -0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 -0.00000 0.00000 1.79418 A4 1.79374 0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 -0.00000 -0.00000 0.00000 0.00000 1.91066 A6 2.09573 0.00000 -0.00000 -0.00000 -0.00000 2.09573 A7 2.27676 0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 0.00000 -0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 -0.00000 -0.00000 0.00000 -0.00000 2.00048 A10 2.15810 -0.00000 -0.00000 0.00000 -0.00000 2.15810 A11 2.12460 0.00000 0.00000 -0.00000 0.00000 2.12460 A12 1.92569 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 0.00000 -0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90259 -0.00000 -0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 -0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 0.00000 -0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 0.00000 -0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 -0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 0.00000 -0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 -0.00000 -0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10532 -0.00000 0.00000 0.00000 0.00000 2.10532 A26 2.03695 0.00000 -0.00000 -0.00000 -0.00000 2.03695 A27 2.14564 -0.00000 -0.00000 -0.00000 -0.00000 2.14564 A28 1.94359 0.00000 0.00000 0.00000 0.00000 1.94359 A29 2.07749 0.00000 0.00000 0.00000 0.00000 2.07750 A30 2.10555 -0.00000 -0.00000 0.00000 -0.00000 2.10555 A31 2.10126 -0.00000 -0.00000 0.00000 0.00000 2.10126 A32 2.08428 0.00000 0.00000 -0.00000 0.00000 2.08428 A33 2.09755 0.00000 -0.00000 -0.00000 -0.00000 2.09755 A34 2.11204 0.00000 -0.00000 -0.00000 -0.00000 2.11203 A35 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A36 2.07906 0.00000 0.00000 -0.00000 0.00000 2.07906 A37 2.00525 0.00000 0.00000 -0.00000 0.00000 2.00525 A38 2.06947 -0.00000 -0.00000 0.00000 -0.00000 2.06947 A39 2.18534 -0.00000 -0.00000 0.00000 -0.00000 2.18534 A40 2.17335 -0.00000 -0.00000 0.00000 -0.00000 2.17335 A41 2.06390 -0.00000 -0.00000 -0.00000 -0.00000 2.06390 A42 2.13774 -0.00000 -0.00000 0.00000 -0.00000 2.13774 A43 2.07011 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-0.00001 -0.00002 -0.14305 D76 2.98586 -0.00000 -0.00001 -0.00000 -0.00002 2.98585 D77 1.17347 0.00000 -0.00001 -0.00001 -0.00002 1.17346 D78 -1.98082 -0.00000 -0.00001 -0.00000 -0.00001 -1.98084 D79 -2.75549 0.00000 -0.00001 -0.00001 -0.00002 -2.75551 D80 0.37340 -0.00000 -0.00001 -0.00000 -0.00002 0.37338 D81 0.01167 0.00000 0.00000 0.00000 0.00000 0.01167 D82 -3.13821 0.00000 0.00000 -0.00000 -0.00000 -3.13821 D83 -3.12471 -0.00000 0.00001 0.00000 0.00001 -3.12471 D84 0.00859 0.00000 0.00000 -0.00000 0.00000 0.00860 D85 -3.00735 0.00000 0.00005 0.00000 0.00006 -3.00729 D86 0.13495 0.00000 0.00005 0.00000 0.00006 0.13500 D87 0.14288 0.00000 0.00005 0.00000 0.00006 0.14294 D88 -2.99801 0.00000 0.00005 0.00000 0.00006 -2.99795 D89 -3.13341 -0.00000 0.00000 0.00000 0.00000 -3.13341 D90 0.01837 0.00000 0.00001 0.00000 0.00001 0.01837 D91 0.00748 -0.00000 0.00000 0.00000 0.00000 0.00749 D92 -3.12393 0.00000 0.00001 0.00000 0.00001 -3.12392 D93 3.13491 0.00000 -0.00000 -0.00000 -0.00000 3.13491 D94 -0.00544 0.00000 -0.00000 -0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 -0.00000 -0.00000 -0.00000 -0.00599 D96 3.13684 0.00000 -0.00000 -0.00000 -0.00000 3.13683 D97 -0.00384 0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 -0.00000 0.00000 -3.14051 D99 3.12769 -0.00000 -0.00001 -0.00000 -0.00001 3.12769 D100 -0.00897 -0.00000 -0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 -0.00000 0.00000 -0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 -0.00000 0.00000 -3.14006 D103 3.13534 -0.00000 -0.00000 0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 -0.00000 -0.00000 -0.00000 -0.00337 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 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 0.000032 0.000004 NO Predicted change in Energy=-1.571388D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582866 5.331211 7.264136 2 9 0 -1.125991 7.964971 3.820223 3 9 0 3.877124 9.621363 3.832069 4 8 0 3.100044 5.639931 4.899416 5 1 0 3.275058 5.388969 3.970574 6 7 0 5.296553 7.400547 0.961293 7 7 0 4.416011 5.999732 2.488752 8 7 0 4.967715 7.072039 3.097031 9 7 0 2.037253 7.549113 8.475045 10 7 0 -0.334706 9.377307 15.478918 11 6 0 4.635378 6.244789 1.209157 12 6 0 5.483609 7.895693 2.170859 13 6 0 4.926131 7.189493 4.545750 14 6 0 3.519079 6.945277 5.055737 15 6 0 2.407037 8.020750 4.910698 16 6 0 1.047498 7.532812 4.565273 17 6 0 0.103328 8.392347 4.139261 18 6 0 0.339786 9.824219 4.264404 19 6 0 1.628895 10.191361 4.201994 20 6 0 2.656150 9.361252 4.347055 21 6 0 3.043504 7.598251 6.287087 22 6 0 2.260646 6.935968 7.350809 23 6 0 0.956771 5.544717 8.846184 24 6 0 1.298770 6.773332 9.341064 25 6 0 0.947364 7.316158 10.666789 26 6 0 0.338692 6.517181 11.643191 27 6 0 0.005252 7.042962 12.881115 28 6 0 0.283815 8.385914 13.160686 29 6 0 0.896918 9.192545 12.196428 30 6 0 1.224980 8.656949 10.959961 31 6 0 -0.058807 8.935563 14.445030 32 1 0 4.306272 5.565846 0.436135 33 1 0 5.967382 8.828034 2.423267 34 1 0 0.817130 6.480103 4.671915 35 1 0 -0.478056 10.459508 4.598607 36 1 0 3.666295 8.391677 6.688363 37 1 0 0.375578 4.764130 9.314514 38 1 0 0.129953 5.471830 11.442353 39 1 0 -0.464845 6.421799 13.635123 40 1 0 1.110948 10.231564 12.420686 41 1 0 1.699888 9.271317 10.204325 42 1 0 5.297163 8.175368 4.815674 43 1 0 5.570566 6.422111 4.984048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112254 0.000000 3 F 5.953832 5.270192 0.000000 4 O 2.826489 4.942655 4.194626 0.000000 5 H 3.703296 5.101727 4.277245 0.977936 0.000000 6 N 7.602595 7.052739 3.897199 4.840789 4.145921 7 N 5.592667 6.028993 3.900143 2.769932 1.967384 8 N 5.643798 6.201096 2.868576 2.964409 2.541828 9 N 2.567461 5.643263 5.407086 4.190421 5.146712 10 N 9.355780 11.770556 12.387420 11.734196 12.703512 11 C 6.842166 6.555155 4.342335 4.042414 3.195047 12 C 6.908968 6.812636 2.884155 4.267888 3.794778 13 C 4.692575 6.144586 2.742945 2.420913 2.509733 14 C 3.351292 4.913547 2.964287 1.379840 1.912909 15 C 3.667636 3.697909 2.426223 2.479655 2.926357 16 C 3.523852 2.337929 3.592551 2.812045 3.148294 17 C 4.617839 1.340022 3.980752 4.139317 4.371340 18 C 5.543534 2.408859 3.569429 5.052775 5.326688 19 C 5.744553 3.562577 2.348675 4.833859 5.081966 20 C 5.089453 4.065924 1.350424 3.788189 4.037798 21 C 2.868373 4.858456 3.288619 2.400802 3.209483 22 C 1.744174 4.999320 4.712312 2.897176 3.853340 23 C 1.714776 5.954479 7.091464 4.492179 5.400952 24 C 2.544417 6.146475 6.716265 4.925183 5.887643 25 C 3.990229 7.182982 7.785298 6.380154 7.346530 26 C 4.704319 8.089514 9.119763 7.339833 8.292416 27 C 6.080248 9.177668 10.174713 8.674893 9.634577 28 C 6.766686 9.455633 10.072800 9.149872 10.118664 29 C 6.301423 8.704017 8.889770 8.409591 9.369494 30 C 4.984750 7.548626 7.666212 7.024846 7.983360 31 C 8.200712 10.722288 11.340053 10.581034 11.550204 32 H 7.354835 6.835008 5.306954 4.623997 3.686048 33 H 7.408493 7.280955 2.642588 4.951459 4.633567 34 H 2.936991 2.589581 4.465022 2.443224 2.779184 35 H 6.136113 2.692288 4.500851 6.010126 6.339610 36 H 3.746818 5.601277 3.116888 3.330628 4.068869 37 H 2.446053 6.533555 8.118544 5.261448 6.111882 38 H 4.425858 8.117267 9.443322 7.187470 8.107159 39 H 6.780264 9.957448 11.188824 9.467435 10.414275 40 H 7.129248 9.171113 9.043696 9.033777 9.976898 41 H 4.917605 7.102739 6.743036 6.579473 7.510888 42 H 5.280170 6.503238 2.252753 3.356008 3.545014 43 H 4.721294 6.969847 3.798686 2.592768 2.713644 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191556 6.625313 6.143146 0.000000 10 N 15.696499 14.238038 13.665323 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431801 12 C 1.320307 2.198975 1.342515 7.193070 14.599739 13 C 3.609721 2.430431 1.454067 4.890226 12.328710 14 C 4.486776 2.878881 2.439497 3.775194 11.375813 15 C 4.932723 3.739828 3.278188 3.614382 11.002031 16 C 5.573207 4.243719 4.211431 4.033138 11.154385 17 C 6.168691 5.200772 5.147012 4.821839 11.390778 18 C 6.430729 5.864747 5.509536 5.078090 11.243664 19 C 5.634049 5.317233 4.700940 5.040555 11.475514 20 C 4.720115 4.224952 3.485167 4.550514 11.526658 21 C 5.786139 4.343546 3.762439 2.408758 9.953245 22 C 7.089322 5.400161 5.043944 1.299907 8.874803 23 C 9.189632 7.251919 7.174479 2.307117 7.768514 24 C 9.305710 7.567684 7.248334 1.377382 6.864559 25 C 10.635752 8.980244 8.574617 2.458834 5.389677 26 C 11.809474 10.034742 9.735121 3.739939 4.831830 27 C 13.046375 11.337740 10.970652 4.878388 3.509033 28 C 13.225872 11.690127 11.177761 5.072475 2.596079 29 C 12.198209 10.808193 10.191514 4.224917 3.510808 30 C 10.868745 9.434238 8.851309 2.839347 4.834512 31 C 14.589288 13.099453 12.550527 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585213 16.197260 33 H 2.150605 3.226506 2.129980 7.328409 14.507516 34 H 5.889072 4.236614 4.478616 4.134644 11.247748 35 H 7.478864 6.949315 6.586813 5.461131 10.934939 36 H 6.036507 4.890829 4.041387 2.560455 9.708415 37 H 10.047040 8.027630 8.066677 3.349926 7.732126 38 H 11.843408 9.940620 9.777986 4.093630 5.635824 39 H 13.956276 12.175487 11.873791 5.844462 3.485906 40 H 12.524043 11.290490 10.572976 4.860213 3.488904 41 H 10.093039 8.809692 8.125832 2.463780 5.654391 42 H 3.931489 3.305207 2.068721 4.940669 12.118885 43 H 4.149093 2.781709 2.084866 5.093280 12.399505 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617346 1.516418 0.000000 15 C 4.671290 4.121608 2.677688 1.553807 0.000000 16 C 5.078918 5.054106 3.893848 2.587367 1.485177 17 C 5.808356 5.750539 4.987136 3.821164 2.457697 18 C 6.371732 5.878865 5.296745 4.361470 2.818461 19 C 5.794087 4.924877 4.472264 3.852107 2.412326 20 C 4.845213 3.857229 3.147829 2.661542 1.475362 21 C 5.491020 4.794363 2.596849 1.472674 1.574180 22 C 6.620950 6.175795 3.877814 2.617460 2.674384 23 C 8.505671 8.401150 6.079050 4.784818 4.870531 24 C 8.805693 8.377614 6.027104 4.829427 4.734180 25 C 10.207648 9.648534 7.301627 6.183459 5.979940 26 C 11.287373 10.867177 8.477634 7.327529 7.201753 27 C 12.582121 12.060229 9.680643 8.578640 8.381659 28 C 12.898045 12.167763 9.858988 8.844917 8.526648 29 C 11.974367 11.100972 8.875790 7.931923 7.532292 30 C 10.607898 9.796108 7.549440 6.561445 6.196417 31 C 14.299090 13.507589 11.220255 10.243111 9.890438 32 H 1.080202 3.134259 4.461994 4.885001 5.445674 33 H 3.149835 1.080281 2.876448 4.058185 4.417587 34 H 5.159950 5.480438 4.171696 2.768436 2.226750 35 H 7.443080 6.928820 6.316726 5.341898 3.790607 36 H 5.964055 4.894535 2.761019 2.186141 2.209844 37 H 9.275509 9.323652 7.023606 5.725049 5.841747 38 H 11.207793 10.977128 8.574195 7.378758 7.371880 39 H 13.433102 12.999454 10.595692 9.473729 9.323087 40 H 12.410253 11.385755 9.264149 8.416725 7.935205 41 H 9.934286 8.985848 6.838283 5.935307 5.485114 42 H 4.143919 2.666088 1.087416 2.175394 2.895819 43 H 3.893048 3.176954 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359607 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636849 3.726712 4.044289 3.615653 2.649894 22 C 3.096315 4.133897 4.643016 4.572935 3.880846 23 C 4.720906 5.567090 6.299803 6.603905 6.139706 24 C 4.842327 5.577548 6.000003 6.180772 5.786185 25 C 6.106183 6.669273 6.902902 7.108083 6.858673 26 C 7.185461 7.738256 8.085976 8.398550 8.166575 27 C 8.395205 8.845930 9.060630 9.374208 9.232113 28 C 8.671339 9.023232 9.011974 9.237263 9.179288 29 C 7.811013 8.135603 7.976616 8.089771 8.045869 30 C 6.495169 6.917373 6.853945 6.941734 6.802559 31 C 10.039981 10.321348 10.227107 10.456822 10.465242 32 H 5.615901 6.274313 6.965803 6.538000 5.694147 33 H 5.520059 6.125488 6.004333 4.883134 3.866464 34 H 1.082884 2.109482 3.402504 3.827953 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380943 4.358144 3.684004 2.728038 37 H 5.538264 6.326241 7.149084 7.560655 7.142142 38 H 7.237663 7.865448 8.397039 8.771749 8.476586 39 H 9.261950 9.714796 10.001713 10.371946 10.229819 40 H 8.306312 8.542834 8.202777 8.235095 8.266112 41 H 5.936912 6.332977 6.118680 6.072849 5.935498 42 H 4.305257 5.242189 5.253399 4.230487 2.932725 43 H 4.676235 5.872494 6.281185 5.509593 4.187855 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540215 1.475023 0.000000 26 C 6.096932 4.721635 3.025055 2.507419 1.400788 27 C 7.281520 5.973486 4.408038 3.778604 2.421870 28 C 7.448668 6.305939 5.209625 4.268496 2.793599 29 C 6.486132 5.516513 4.953218 3.763931 2.421398 30 C 5.124804 4.130418 3.771734 2.484810 1.400264 31 C 8.829766 7.726979 6.623920 5.706901 4.232016 32 H 6.321305 7.339928 9.052543 9.476332 10.909269 33 H 4.999053 6.449843 8.782953 8.594979 9.769442 34 H 2.969138 3.077016 4.280067 4.703075 6.054293 35 H 4.841399 5.243133 6.652505 6.263857 6.981068 36 H 1.085548 2.129266 4.483626 3.906538 4.937327 37 H 4.931064 3.482313 1.080016 2.211308 2.944220 38 H 6.291837 4.839864 2.725625 2.734127 2.161297 39 H 8.227161 6.869154 5.071903 4.655411 3.406643 40 H 6.949112 6.155194 5.896387 4.634514 3.406246 41 H 4.466454 3.729726 4.035384 2.673208 2.145417 42 H 2.752653 4.145293 6.481076 6.199355 7.341290 43 H 3.076891 4.101363 6.080545 6.111889 7.380167 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926644 13.249837 13.639910 12.770323 11.392989 33 H 11.046683 12.169637 12.156914 11.016222 9.767025 34 H 6.987773 8.268430 8.716408 7.998876 6.666672 35 H 8.113889 8.972532 8.842479 7.824490 6.827619 36 H 6.255957 7.319321 7.302888 6.216882 4.927163 37 H 2.915010 4.248630 5.283822 5.309245 4.310802 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874003 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083499 42 H 8.599477 9.712776 9.737413 8.652880 7.386938 43 H 8.469105 9.681005 9.932958 9.029768 7.719466 31 32 33 34 35 31 C 0.000000 32 H 15.055167 0.000000 33 H 13.448022 4.165316 0.000000 34 H 10.114857 5.563435 6.090509 0.000000 35 H 9.972473 8.010237 6.995533 4.185516 0.000000 36 H 8.621953 6.890954 4.865845 3.979689 5.081206 37 H 6.626593 9.742625 9.760783 4.969232 7.443508 38 H 4.587935 11.772311 11.255380 6.879510 8.490198 39 H 2.672046 14.060921 13.147974 9.054610 9.897570 40 H 2.673183 13.251736 11.202823 8.614131 7.985100 41 H 4.603185 10.767604 8.885543 6.259210 6.130197 42 H 11.044854 5.193442 2.568809 4.792211 6.214304 43 H 11.292363 4.797410 3.536033 4.764026 7.282511 36 37 38 39 40 36 H 0.000000 37 H 5.557391 0.000000 38 H 6.605425 2.255852 0.000000 39 H 8.318907 4.703386 2.462614 0.000000 40 H 6.540223 6.331028 4.957273 4.297940 0.000000 41 H 4.123411 4.781244 4.293426 4.957438 2.486198 42 H 2.492686 7.489867 8.827346 10.679813 8.921242 43 H 3.226473 6.963458 8.497823 10.548331 9.471205 41 42 43 41 H 0.000000 42 H 6.571077 0.000000 43 H 7.095873 1.782416 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): 0.3255875 0.0636695 0.0617262 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 2864.6320897052 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-92193.chk" B after Tr= 0.000046 -0.000034 0.000023 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. B after Tr= -0.000059 0.000042 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2282. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1969 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2282. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2541 896. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 3 cycles NFock= 3 Conv=0.71D-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 0.000001662 -0.000000312 0.000000047 2 9 -0.000000654 -0.000002222 0.000000352 3 9 -0.000001799 0.000001356 -0.000000073 4 8 0.000001208 0.000000734 -0.000000157 5 1 0.000001186 0.000000915 -0.000000238 6 7 -0.000000605 0.000002505 -0.000000357 7 7 0.000000636 0.000001765 -0.000000361 8 7 -0.000000083 0.000002209 -0.000000350 9 7 0.000000230 -0.000000087 -0.000000222 10 7 -0.000000198 -0.000002127 0.000000327 11 6 0.000000278 0.000001888 -0.000000326 12 6 -0.000000752 0.000002502 -0.000000350 13 6 0.000000019 0.000002026 -0.000000350 14 6 0.000000174 0.000001052 -0.000000127 15 6 -0.000000594 0.000000263 -0.000000171 16 6 -0.000000230 -0.000000681 0.000000165 17 6 -0.000000833 -0.000001336 0.000000319 18 6 -0.000001971 -0.000001384 0.000000276 19 6 -0.000002096 -0.000000004 0.000000116 20 6 -0.000001560 0.000000241 0.000000096 21 6 -0.000000041 0.000000583 0.000000036 22 6 0.000000505 0.000000067 -0.000000099 23 6 0.000001711 -0.000001047 0.000000009 24 6 0.000000806 -0.000000772 0.000000109 25 6 0.000000646 -0.000001014 0.000000156 26 6 0.000001183 -0.000001490 0.000000299 27 6 0.000001215 -0.000001454 0.000000352 28 6 0.000000164 -0.000001594 0.000000291 29 6 -0.000000710 -0.000001244 0.000000433 30 6 -0.000000229 -0.000000700 0.000000255 31 6 -0.000000047 -0.000001980 0.000000034 32 1 0.000000695 0.000001761 -0.000000349 33 1 -0.000001433 0.000002884 -0.000000403 34 1 0.000000527 -0.000000802 0.000000084 35 1 -0.000002315 -0.000001759 0.000000403 36 1 -0.000000597 0.000001068 -0.000000153 37 1 0.000002289 -0.000001389 0.000000150 38 1 0.000002065 -0.000001670 0.000000136 39 1 0.000001689 -0.000002132 0.000000219 40 1 -0.000001251 -0.000000995 0.000000173 41 1 -0.000000829 -0.000000431 0.000000043 42 1 -0.000000701 0.000002300 -0.000000346 43 1 0.000000640 0.000002504 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002884 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 0.000000354 RMS 0.000000081 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= -3.50D-11 DEPred=-1.57D-11 R= 2.23D+00 Trust test= 2.23D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.14612095D-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= 2.24700272D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 -0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60287 0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 -0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 -0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 -0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 -0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 -0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 -0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 -0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A7 2.27677 0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90258 -0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 -0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 -0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10532 -0.00000 0.00000 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-0.00000 -0.00600 D96 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D97 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14050 D99 3.12769 -0.00000 0.00000 -0.00001 -0.00001 3.12768 D100 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00898 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D103 3.13534 -0.00000 0.00000 -0.00000 -0.00000 3.13533 D104 -0.00337 0.00000 0.00000 -0.00000 -0.00000 -0.00337 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 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 0.000036 0.000004 NO Predicted change in Energy=-2.655987D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582831 5.331222 7.264129 2 9 0 -1.125977 7.964993 3.820158 3 9 0 3.877147 9.621367 3.832098 4 8 0 3.100024 5.639934 4.899416 5 1 0 3.275049 5.388969 3.970577 6 7 0 5.296558 7.400539 0.961308 7 7 0 4.416025 5.999716 2.488765 8 7 0 4.967717 7.072029 3.097045 9 7 0 2.037231 7.549118 8.475042 10 7 0 -0.334657 9.377285 15.478945 11 6 0 4.635394 6.244775 1.209170 12 6 0 5.483605 7.895689 2.170874 13 6 0 4.926125 7.189484 4.545764 14 6 0 3.519067 6.945278 5.055741 15 6 0 2.407031 8.020758 4.910691 16 6 0 1.047495 7.532826 4.565249 17 6 0 0.103337 8.392365 4.139216 18 6 0 0.339800 9.824235 4.264356 19 6 0 1.628912 10.191375 4.201969 20 6 0 2.656159 9.361259 4.347054 21 6 0 3.043486 7.598255 6.287086 22 6 0 2.260619 6.935975 7.350804 23 6 0 0.956742 5.544725 8.846180 24 6 0 1.298749 6.773338 9.341063 25 6 0 0.947356 7.316158 10.666793 26 6 0 0.338738 6.517164 11.643215 27 6 0 0.005311 7.042940 12.881145 28 6 0 0.283833 8.385903 13.160701 29 6 0 0.896882 9.192552 12.196423 30 6 0 1.224932 8.656961 10.959950 31 6 0 -0.058773 8.935546 14.445051 32 1 0 4.306298 5.565828 0.436147 33 1 0 5.967368 8.828035 2.423283 34 1 0 0.817120 6.480120 4.671893 35 1 0 -0.478046 10.459529 4.598537 36 1 0 3.666278 8.391678 6.688366 37 1 0 0.375546 4.764141 9.314510 38 1 0 0.130037 5.471803 11.442388 39 1 0 -0.464741 6.421763 13.635169 40 1 0 1.110880 10.231579 12.420671 41 1 0 1.699799 9.271342 10.204300 42 1 0 5.297163 8.175355 4.815692 43 1 0 5.570550 6.422095 4.984064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112273 0.000000 3 F 5.953828 5.270196 0.000000 4 O 2.826490 4.942649 4.194627 0.000000 5 H 3.703298 5.101721 4.277253 0.977936 0.000000 6 N 7.602591 7.052701 3.897209 4.840784 4.145916 7 N 5.592672 6.028989 3.900165 2.769935 1.967386 8 N 5.643798 6.201080 2.868583 2.964408 2.541825 9 N 2.567461 5.643296 5.407073 4.190419 5.146712 10 N 9.355778 11.770645 12.387409 11.734192 12.703510 11 C 6.842167 6.555136 4.342357 4.042413 3.195045 12 C 6.908963 6.812600 2.884153 4.267883 3.794772 13 C 4.692575 6.144580 2.742942 2.420912 2.509730 14 C 3.351293 4.913545 2.964283 1.379839 1.912910 15 C 3.667640 3.697908 2.426221 2.479655 2.926360 16 C 3.523862 2.337929 3.592554 2.812042 3.148294 17 C 4.617854 1.340022 3.980755 4.139312 4.371336 18 C 5.543549 2.408858 3.569429 5.052772 5.326685 19 C 5.744565 3.562579 2.348674 4.833861 5.081969 20 C 5.089455 4.065923 1.350425 3.788189 4.037802 21 C 2.868373 4.858462 3.288608 2.400801 3.209483 22 C 1.744174 4.999338 4.712301 2.897176 3.853340 23 C 1.714776 5.954521 7.091459 4.492179 5.400954 24 C 2.544416 6.146522 6.716256 4.925182 5.887644 25 C 3.990228 7.183043 7.785288 6.380152 7.346531 26 C 4.704319 8.089612 9.119756 7.339827 8.292413 27 C 6.080248 9.177771 10.174706 8.674887 9.634574 28 C 6.766685 9.455711 10.072790 9.149869 10.118663 29 C 6.301422 8.704061 8.889758 8.409592 9.369496 30 C 4.984749 7.548657 7.666198 7.024848 7.983363 31 C 8.200711 10.722372 11.340043 10.581030 11.550202 32 H 7.354838 6.834993 5.306981 4.623998 3.686048 33 H 7.408485 7.280910 2.642567 4.951452 4.633560 34 H 2.937000 2.589581 4.465026 2.443221 2.779185 35 H 6.136134 2.692285 4.500850 6.010125 6.339609 36 H 3.746818 5.601284 3.116868 3.330627 4.068869 37 H 2.446054 6.533600 8.118540 5.261450 6.111886 38 H 4.425858 8.117386 9.443316 7.187459 8.107152 39 H 6.780264 9.957572 11.188818 9.467427 10.414270 40 H 7.129247 9.171138 9.043681 9.033780 9.976903 41 H 4.917604 7.102734 6.743019 6.579479 7.510894 42 H 5.280170 6.503236 2.252744 3.356007 3.545012 43 H 4.721292 6.969841 3.798681 2.592767 2.713638 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350639 0.000000 9 N 8.191550 6.625317 6.143144 0.000000 10 N 15.696493 14.238038 13.665315 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825897 15.431802 12 C 1.320307 2.198976 1.342515 7.193062 14.599728 13 C 3.609721 2.430431 1.454067 4.890222 12.328696 14 C 4.486772 2.878887 2.439497 3.775193 11.375809 15 C 4.932714 3.739839 3.278187 3.614387 11.002045 16 C 5.573188 4.243725 4.211425 4.033153 11.154422 17 C 6.168659 5.200772 5.146999 4.821867 11.390845 18 C 6.430698 5.864749 5.509525 5.078121 11.243739 19 C 5.634028 5.317242 4.700935 5.040575 11.475562 20 C 4.720106 4.224965 3.485168 4.550518 11.526675 21 C 5.786134 4.343551 3.762439 2.408758 9.953244 22 C 7.089316 5.400165 5.043943 1.299907 8.874802 23 C 9.189627 7.251923 7.174478 2.307117 7.768513 24 C 9.305705 7.567687 7.248331 1.377382 6.864558 25 C 10.635747 8.980246 8.574613 2.458835 5.389676 26 C 11.809465 10.034738 9.735109 3.739936 4.831830 27 C 13.046366 11.337737 10.970639 4.878386 3.509033 28 C 13.225866 11.690129 11.177754 5.072475 2.596079 29 C 12.198208 10.808200 10.191516 4.224919 3.510807 30 C 10.868743 9.434246 8.851312 2.839351 4.834511 31 C 14.589282 13.099454 12.550519 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585216 16.197266 33 H 2.150605 3.226506 2.129980 7.328396 14.507498 34 H 5.889056 4.236621 4.478612 4.134656 11.247779 35 H 7.478830 6.949317 6.586803 5.461173 10.935040 36 H 6.036502 4.890833 4.041386 2.560452 9.708408 37 H 10.047037 8.027635 8.066676 3.349926 7.732124 38 H 11.843395 9.940611 9.777966 4.093625 5.635825 39 H 13.956264 12.175480 11.873773 5.844459 3.485906 40 H 12.524044 11.290501 10.572982 4.860217 3.488902 41 H 10.093041 8.809705 8.125843 2.463787 5.654389 42 H 3.931490 3.305208 2.068721 4.940665 12.118870 43 H 4.149096 2.781700 2.084865 5.093275 12.399481 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539608 0.000000 14 C 4.066079 3.617340 1.516419 0.000000 15 C 4.671293 4.121595 2.677690 1.553808 0.000000 16 C 5.078913 5.054085 3.893845 2.587366 1.485176 17 C 5.808343 5.750508 4.987132 3.821163 2.457697 18 C 6.371721 5.878834 5.296742 4.361470 2.818461 19 C 5.794086 4.924853 4.472265 3.852110 2.412329 20 C 4.845220 3.857215 3.147831 2.661543 1.475362 21 C 5.491021 4.794356 2.596850 1.472674 1.574181 22 C 6.620950 6.175789 3.877814 2.617459 2.674386 23 C 8.505673 8.401144 6.079047 4.784818 4.870539 24 C 8.805694 8.377606 6.027099 4.829426 4.734188 25 C 10.207650 9.648525 7.301619 6.183458 5.979951 26 C 11.287371 10.867162 8.477614 7.327522 7.201771 27 C 12.582119 12.060215 9.680623 8.578634 8.381677 28 C 12.898046 12.167753 9.858977 8.844914 8.526661 29 C 11.974372 11.100969 8.875791 7.931925 7.532300 30 C 10.607903 9.796106 7.549444 6.561448 6.196422 31 C 14.299091 13.507578 11.220242 10.243107 9.890452 32 H 1.080202 3.134259 4.461994 4.885004 5.445681 33 H 3.149835 1.080281 2.876449 4.058175 4.417566 34 H 5.159947 5.480421 4.171694 2.768435 2.226749 35 H 7.443066 6.928789 6.316728 5.341901 3.790609 36 H 5.964056 4.894529 2.761020 2.186140 2.209844 37 H 9.275512 9.323647 7.023603 5.725050 5.841756 38 H 11.207786 10.977107 8.574165 7.378747 7.371902 39 H 13.433099 12.999435 10.595665 9.473720 9.323109 40 H 12.410260 11.385756 9.264157 8.416729 7.935208 41 H 9.934293 8.985852 6.838300 5.935315 5.485109 42 H 4.143920 2.666089 1.087415 2.175394 2.895822 43 H 3.893043 3.176960 1.093744 2.118358 3.545272 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456649 0.000000 19 C 2.745523 2.359609 1.341825 0.000000 20 C 2.445112 2.738403 2.363621 1.328675 0.000000 21 C 2.636851 3.726718 4.044297 3.615661 2.649893 22 C 3.096323 4.133913 4.643033 4.572947 3.880846 23 C 4.720927 5.567123 6.299836 6.603927 6.139713 24 C 4.842349 5.577586 6.000042 6.180798 5.786192 25 C 6.106210 6.669321 6.902954 7.108117 6.858684 26 C 7.185506 7.738332 8.086054 8.398601 8.166595 27 C 8.395252 8.846009 9.060714 9.374263 9.232134 28 C 8.671373 9.023292 9.012041 9.237307 9.179304 29 C 7.811030 8.135637 7.976657 8.089797 8.045876 30 C 6.495180 6.917398 6.853975 6.941753 6.802562 31 C 10.040017 10.321412 10.227179 10.456869 10.465258 32 H 5.615902 6.274306 6.965796 6.538004 5.694159 33 H 5.520030 6.125447 6.004289 4.883095 3.866436 34 H 1.082884 2.109481 3.402503 3.827956 3.433445 35 H 3.300602 2.195940 1.088186 2.160659 3.330568 36 H 3.478976 4.380949 4.358153 3.684011 2.728034 37 H 5.538286 6.326276 7.149118 7.560679 7.142150 38 H 7.237719 7.865539 8.397131 8.771809 8.476610 39 H 9.262006 9.714890 10.001811 10.372011 10.229845 40 H 8.306319 8.542853 8.202802 8.235110 8.266114 41 H 5.936904 6.332972 6.118678 6.072846 5.935490 42 H 4.305258 5.242189 5.253402 4.230491 2.932728 43 H 4.676233 5.872491 6.281185 5.509596 4.187856 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540215 1.475023 0.000000 26 C 6.096928 4.721633 3.025057 2.507419 1.400788 27 C 7.281517 5.973485 4.408039 3.778604 2.421870 28 C 7.448667 6.305939 5.209624 4.268496 2.793598 29 C 6.486135 5.516515 4.953216 3.763931 2.421398 30 C 5.124808 4.130420 3.771731 2.484810 1.400264 31 C 8.829765 7.726979 6.623918 5.706900 4.232015 32 H 6.321309 7.339931 9.052548 9.476336 10.909274 33 H 4.999042 6.449833 8.782944 8.594967 9.769429 34 H 2.969138 3.077022 4.280085 4.703094 6.054316 35 H 4.841413 5.243157 6.652547 6.263909 6.981137 36 H 1.085548 2.129265 4.483624 3.906535 4.937323 37 H 4.931065 3.482313 1.080016 2.211308 2.944219 38 H 6.291829 4.839859 2.725629 2.734127 2.161297 39 H 8.227156 6.869151 5.071905 4.655411 3.406643 40 H 6.949117 6.155197 5.896384 4.634514 3.406245 41 H 4.466461 3.729731 4.035380 2.673209 2.145417 42 H 2.752655 4.145293 6.481072 6.199350 7.341282 43 H 3.076893 4.101362 6.080538 6.111880 7.380154 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722482 2.455986 1.438417 2.456757 3.724438 32 H 11.926648 13.249842 13.639916 12.770330 11.392996 33 H 11.046662 12.169616 12.156899 11.016214 9.767019 34 H 6.987815 8.268471 8.716436 7.998888 6.666679 35 H 8.113992 8.972642 8.842569 7.824547 6.827662 36 H 6.255945 7.319309 7.302882 6.216884 4.927167 37 H 2.915015 4.248633 5.283820 5.309240 4.310797 38 H 1.084743 2.134022 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083500 42 H 8.599456 9.712754 9.737401 8.652881 7.386943 43 H 8.469072 9.680971 9.932940 9.029768 7.719471 31 32 33 34 35 31 C 0.000000 32 H 15.055173 0.000000 33 H 13.448005 4.165316 0.000000 34 H 10.114887 5.563437 6.090485 0.000000 35 H 9.972570 8.010228 6.995489 4.185515 0.000000 36 H 8.621947 6.890957 4.865835 3.979689 5.081222 37 H 6.626591 9.742630 9.760775 4.969252 7.443552 38 H 4.587935 11.772312 11.255353 6.879563 8.490316 39 H 2.672045 14.060925 13.147948 9.054661 9.897699 40 H 2.673183 13.251745 11.202820 8.614134 7.985138 41 H 4.603184 10.767612 8.885544 6.259199 6.130202 42 H 11.044840 5.193443 2.568810 4.792211 6.214310 43 H 11.292342 4.797403 3.536044 4.764023 7.282515 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605406 2.255864 0.000000 39 H 8.318891 4.703390 2.462615 0.000000 40 H 6.540231 6.331022 4.957273 4.297940 0.000000 41 H 4.123426 4.781238 4.293426 4.957438 2.486199 42 H 2.492687 7.489864 8.827315 10.679784 8.921252 43 H 3.226476 6.963450 8.497775 10.548286 9.471216 41 42 43 41 H 0.000000 42 H 6.571097 0.000000 43 H 7.095898 1.782416 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): 0.3255862 0.0636694 0.0617261 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 2864.6310278329 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000061 0.000044 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1742. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1324 246. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1742. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2837 1759. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001546 -0.000000595 -0.000000156 2 9 -0.000000615 -0.000002240 0.000000454 3 9 -0.000001851 0.000001307 -0.000000174 4 8 0.000001200 0.000000679 -0.000000334 5 1 0.000001170 0.000000926 -0.000000089 6 7 -0.000000365 0.000002398 -0.000000510 7 7 0.000000561 0.000001765 -0.000000242 8 7 -0.000000180 0.000001985 -0.000000429 9 7 0.000000072 -0.000000122 0.000000328 10 7 -0.000000369 -0.000002060 0.000000474 11 6 0.000000226 0.000002152 -0.000000235 12 6 -0.000000832 0.000002556 -0.000000393 13 6 0.000000058 0.000002036 -0.000000243 14 6 0.000000223 0.000001033 -0.000000208 15 6 -0.000000395 0.000000195 0.000000156 16 6 -0.000000281 -0.000000703 0.000000101 17 6 -0.000000953 -0.000001339 0.000000186 18 6 -0.000001756 -0.000000901 0.000000303 19 6 -0.000002319 -0.000000632 0.000000241 20 6 -0.000001515 0.000000710 -0.000000086 21 6 -0.000000188 0.000000800 -0.000000307 22 6 0.000000663 -0.000000057 0.000000072 23 6 0.000001843 -0.000000813 0.000000160 24 6 0.000000846 -0.000000624 0.000000029 25 6 0.000000658 -0.000000969 0.000000100 26 6 0.000001439 -0.000001480 -0.000000070 27 6 0.000000985 -0.000002040 0.000000171 28 6 0.000000121 -0.000001551 0.000000314 29 6 -0.000000339 -0.000000940 0.000000024 30 6 -0.000000265 -0.000001030 0.000000021 31 6 -0.000000007 -0.000001781 0.000000456 32 1 0.000000661 0.000001781 -0.000000306 33 1 -0.000001390 0.000002884 -0.000000393 34 1 0.000000530 -0.000000989 0.000000144 35 1 -0.000002273 -0.000001833 0.000000449 36 1 -0.000000614 0.000001052 -0.000000136 37 1 0.000002290 -0.000001315 0.000000031 38 1 0.000001982 -0.000001536 0.000000166 39 1 0.000001561 -0.000002128 0.000000304 40 1 -0.000001230 -0.000000928 0.000000256 41 1 -0.000000825 -0.000000490 0.000000186 42 1 -0.000000683 0.000002317 -0.000000349 43 1 0.000000610 0.000002518 -0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002884 RMS 0.000001105 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 0.000000083 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= -3.05D-11 DEPred=-2.66D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52126 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.11924706D-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= 2.24700250D-03 Quartic linear search produced a step of -0.22236. Iteration 1 RMS(Cart)= 0.00000955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 -0.00000 0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 -0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 -0.00000 0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 0.00000 -0.00000 0.00000 0.00000 2.55942 R8 2.49502 -0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 -0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 0.00000 -0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 0.00000 -0.00000 0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 -0.00000 -0.00000 -0.00000 -0.00000 2.60287 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 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2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A7 2.27677 -0.00000 -0.00000 0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 -0.00000 -0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 -0.00000 0.00000 1.92569 A13 2.21575 -0.00000 -0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 -0.00000 -0.00000 0.00000 0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 -0.00000 -0.00000 0.00000 0.00000 1.88682 A17 1.90258 0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 0.00000 -0.00000 0.00000 0.00000 1.95965 A19 1.87438 -0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 -0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 -0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 -0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 0.00000 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0.00000 0.00000 -3.13943 D112 0.00091 0.00000 -0.00000 0.00000 0.00000 0.00091 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 0.000010 0.000004 NO Predicted change in Energy=-6.049598D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582839 5.331220 7.264130 2 9 0 -1.125976 7.964989 3.820177 3 9 0 3.877148 9.621366 3.832100 4 8 0 3.100029 5.639933 4.899416 5 1 0 3.275050 5.388968 3.970577 6 7 0 5.296546 7.400545 0.961301 7 7 0 4.416017 5.999719 2.488759 8 7 0 4.967714 7.072030 3.097039 9 7 0 2.037245 7.549114 8.475047 10 7 0 -0.334682 9.377292 15.478934 11 6 0 4.635381 6.244781 1.209164 12 6 0 5.483599 7.895691 2.170868 13 6 0 4.926129 7.189481 4.545758 14 6 0 3.519073 6.945276 5.055741 15 6 0 2.407037 8.020757 4.910697 16 6 0 1.047499 7.532824 4.565260 17 6 0 0.103339 8.392362 4.139230 18 6 0 0.339802 9.824232 4.264369 19 6 0 1.628914 10.191372 4.201977 20 6 0 2.656162 9.361257 4.347058 21 6 0 3.043496 7.598252 6.287089 22 6 0 2.260633 6.935972 7.350808 23 6 0 0.956748 5.544725 8.846180 24 6 0 1.298758 6.773336 9.341064 25 6 0 0.947360 7.316158 10.666792 26 6 0 0.338736 6.517165 11.643212 27 6 0 0.005302 7.042943 12.881139 28 6 0 0.283824 8.385906 13.160695 29 6 0 0.896880 9.192553 12.196420 30 6 0 1.224936 8.656960 10.959950 31 6 0 -0.058790 8.935552 14.445043 32 1 0 4.306280 5.565837 0.436141 33 1 0 5.967365 8.828036 2.423277 34 1 0 0.817124 6.480117 4.671906 35 1 0 -0.478042 10.459526 4.598554 36 1 0 3.666290 8.391674 6.688367 37 1 0 0.375546 4.764143 9.314507 38 1 0 0.130035 5.471805 11.442385 39 1 0 -0.464756 6.421768 13.635161 40 1 0 1.110877 10.231581 12.420668 41 1 0 1.699808 9.271340 10.204301 42 1 0 5.297170 8.175351 4.815687 43 1 0 5.570554 6.422091 4.984054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112262 0.000000 3 F 5.953825 5.270198 0.000000 4 O 2.826489 4.942648 4.194627 0.000000 5 H 3.703297 5.101719 4.277253 0.977936 0.000000 6 N 7.602590 7.052699 3.897207 4.840784 4.145917 7 N 5.592670 6.028985 3.900163 2.769935 1.967386 8 N 5.643797 6.201078 2.868582 2.964408 2.541826 9 N 2.567461 5.643291 5.407072 4.190420 5.146712 10 N 9.355778 11.770614 12.387406 11.734193 12.703510 11 C 6.842165 6.555131 4.342354 4.042414 3.195045 12 C 6.908962 6.812599 2.884151 4.267883 3.794773 13 C 4.692576 6.144580 2.742942 2.420912 2.509729 14 C 3.351292 4.913544 2.964283 1.379839 1.912910 15 C 3.667636 3.697908 2.426222 2.479655 2.926360 16 C 3.523854 2.337929 3.592554 2.812041 3.148293 17 C 4.617846 1.340022 3.980756 4.139311 4.371335 18 C 5.543542 2.408858 3.569430 5.052772 5.326684 19 C 5.744560 3.562579 2.348675 4.833859 5.081967 20 C 5.089452 4.065924 1.350425 3.788188 4.037801 21 C 2.868372 4.858462 3.288607 2.400801 3.209483 22 C 1.744174 4.999335 4.712301 2.897176 3.853340 23 C 1.714776 5.954504 7.091456 4.492178 5.400953 24 C 2.544416 6.146508 6.716254 4.925182 5.887643 25 C 3.990228 7.183024 7.785285 6.380152 7.346530 26 C 4.704319 8.089589 9.119753 7.339826 8.292412 27 C 6.080247 9.177744 10.174703 8.674887 9.634573 28 C 6.766685 9.455685 10.072787 9.149869 10.118663 29 C 6.301422 8.704039 8.889755 8.409592 9.369496 30 C 4.984749 7.548639 7.666196 7.024848 7.983362 31 C 8.200711 10.722343 11.340040 10.581032 11.550203 32 H 7.354836 6.834987 5.306977 4.623998 3.686048 33 H 7.408485 7.280911 2.642567 4.951453 4.633561 34 H 2.936990 2.589580 4.465027 2.443220 2.779185 35 H 6.136127 2.692286 4.500850 6.010124 6.339607 36 H 3.746819 5.601285 3.116868 3.330627 4.068869 37 H 2.446054 6.533578 8.118536 5.261449 6.111884 38 H 4.425858 8.117363 9.443313 7.187459 8.107151 39 H 6.780263 9.957542 11.188814 9.467428 10.414269 40 H 7.129247 9.171117 9.043678 9.033780 9.976902 41 H 4.917604 7.102721 6.743017 6.579479 7.510893 42 H 5.280171 6.503238 2.252747 3.356007 3.545012 43 H 4.721294 6.969840 3.798682 2.592765 2.713636 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191550 6.625317 6.143145 0.000000 10 N 15.696494 14.238040 13.665320 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431801 12 C 1.320307 2.198976 1.342515 7.193062 14.599731 13 C 3.609721 2.430430 1.454067 4.890224 12.328706 14 C 4.486771 2.878886 2.439496 3.775193 11.375811 15 C 4.932713 3.739837 3.278186 3.614385 11.002038 16 C 5.573187 4.243722 4.211424 4.033149 11.154406 17 C 6.168657 5.200768 5.146997 4.821863 11.390822 18 C 6.430694 5.864744 5.509523 5.078118 11.243716 19 C 5.634023 5.317237 4.700932 5.040574 11.475548 20 C 4.720103 4.224962 3.485166 4.550517 11.526667 21 C 5.786133 4.343550 3.762438 2.408758 9.953245 22 C 7.089316 5.400164 5.043943 1.299907 8.874803 23 C 9.189626 7.251922 7.174478 2.307117 7.768513 24 C 9.305704 7.567686 7.248331 1.377382 6.864558 25 C 10.635746 8.980246 8.574614 2.458834 5.389677 26 C 11.809464 10.034739 9.735111 3.739936 4.831830 27 C 13.046366 11.337737 10.970642 4.878386 3.509033 28 C 13.225866 11.690130 11.177758 5.072475 2.596079 29 C 12.198207 10.808201 10.191518 4.224919 3.510808 30 C 10.868742 9.434246 8.851314 2.839351 4.834512 31 C 14.589282 13.099456 12.550524 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585215 16.197263 33 H 2.150605 3.226506 2.129980 7.328397 14.507504 34 H 5.889057 4.236619 4.478612 4.134650 11.247761 35 H 7.478826 6.949312 6.586801 5.461169 10.935010 36 H 6.036502 4.890833 4.041386 2.560453 9.708414 37 H 10.047035 8.027633 8.066676 3.349926 7.732123 38 H 11.843394 9.940611 9.777968 4.093625 5.635825 39 H 13.956265 12.175481 11.873777 5.844459 3.485906 40 H 12.524044 11.290501 10.572985 4.860217 3.488903 41 H 10.093039 8.809704 8.125844 2.463787 5.654390 42 H 3.931490 3.305207 2.068722 4.940668 12.118880 43 H 4.149095 2.781699 2.084865 5.093279 12.399498 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479921 2.539608 0.000000 14 C 4.066078 3.617339 1.516419 0.000000 15 C 4.671290 4.121594 2.677690 1.553808 0.000000 16 C 5.078910 5.054084 3.893845 2.587366 1.485176 17 C 5.808338 5.750506 4.987132 3.821163 2.457697 18 C 6.371714 5.878832 5.296743 4.361470 2.818461 19 C 5.794079 4.924850 4.472265 3.852110 2.412329 20 C 4.845215 3.857212 3.147831 2.661543 1.475362 21 C 5.491020 4.794356 2.596850 1.472674 1.574181 22 C 6.620949 6.175788 3.877814 2.617459 2.674385 23 C 8.505670 8.401144 6.079049 4.784818 4.870533 24 C 8.805692 8.377606 6.027102 4.829426 4.734183 25 C 10.207648 9.648526 7.301624 6.183458 5.979945 26 C 11.287369 10.867164 8.477619 7.327523 7.201764 27 C 12.582118 12.060217 9.680629 8.578635 8.381670 28 C 12.898045 12.167755 9.858984 8.844915 8.526654 29 C 11.974370 11.100970 8.875797 7.931926 7.532293 30 C 10.607901 9.796106 7.549449 6.561448 6.196416 31 C 14.299090 13.507581 11.220250 10.243109 9.890445 32 H 1.080202 3.134259 4.461993 4.885003 5.445678 33 H 3.149835 1.080281 2.876449 4.058175 4.417567 34 H 5.159946 5.480422 4.171694 2.768434 2.226749 35 H 7.443060 6.928786 6.316728 5.341901 3.790609 36 H 5.964055 4.894528 2.761020 2.186140 2.209843 37 H 9.275509 9.323646 7.023606 5.725049 5.841749 38 H 11.207785 10.977108 8.574170 7.378748 7.371895 39 H 13.433098 12.999438 10.595672 9.473721 9.323102 40 H 12.410258 11.385757 9.264163 8.416730 7.935202 41 H 9.934291 8.985852 6.838303 5.935315 5.485105 42 H 4.143920 2.666089 1.087415 2.175394 2.895824 43 H 3.893043 3.176960 1.093744 2.118357 3.545273 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456649 0.000000 19 C 2.745523 2.359608 1.341825 0.000000 20 C 2.445113 2.738404 2.363622 1.328675 0.000000 21 C 2.636850 3.726719 4.044298 3.615661 2.649893 22 C 3.096321 4.133911 4.643032 4.572946 3.880846 23 C 4.720916 5.567110 6.299825 6.603919 6.139708 24 C 4.842340 5.577576 6.000034 6.180792 5.786188 25 C 6.106199 6.669307 6.902941 7.108109 6.858678 26 C 7.185493 7.738315 8.086039 8.398591 8.166589 27 C 8.395237 8.845989 9.060695 9.374251 9.232127 28 C 8.671358 9.023273 9.012022 9.237294 9.179297 29 C 7.811017 8.135621 7.976640 8.089786 8.045869 30 C 6.495169 6.917384 6.853962 6.941744 6.802556 31 C 10.040001 10.321391 10.227158 10.456856 10.465251 32 H 5.615898 6.274299 6.965788 6.537995 5.694153 33 H 5.520031 6.125447 6.004289 4.883094 3.866435 34 H 1.082884 2.109482 3.402503 3.827956 3.433446 35 H 3.300602 2.195940 1.088186 2.160659 3.330568 36 H 3.478976 4.380949 4.358155 3.684012 2.728035 37 H 5.538273 6.326260 7.149103 7.560668 7.142143 38 H 7.237706 7.865522 8.397115 8.771799 8.476604 39 H 9.261990 9.714869 10.001791 10.371997 10.229837 40 H 8.306307 8.542837 8.202786 8.235099 8.266108 41 H 5.936895 6.332961 6.118668 6.072839 5.935485 42 H 4.305259 5.242191 5.253405 4.230495 2.932731 43 H 4.676232 5.872490 6.281185 5.509596 4.187857 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540215 1.475022 0.000000 26 C 6.096928 4.721632 3.025056 2.507419 1.400788 27 C 7.281517 5.973484 4.408038 3.778604 2.421870 28 C 7.448668 6.305939 5.209623 4.268496 2.793599 29 C 6.486136 5.516515 4.953215 3.763931 2.421398 30 C 5.124808 4.130420 3.771731 2.484810 1.400264 31 C 8.829766 7.726979 6.623918 5.706900 4.232015 32 H 6.321307 7.339930 9.052545 9.476334 10.909271 33 H 4.999042 6.449832 8.782944 8.594967 9.769430 34 H 2.969137 3.077018 4.280072 4.703083 6.054303 35 H 4.841413 5.243156 6.652535 6.263899 6.981121 36 H 1.085548 2.129266 4.483625 3.906537 4.937326 37 H 4.931064 3.482313 1.080016 2.211308 2.944219 38 H 6.291829 4.839858 2.725629 2.734126 2.161297 39 H 8.227157 6.869151 5.071904 4.655411 3.406643 40 H 6.949117 6.155197 5.896383 4.634514 3.406246 41 H 4.466461 3.729730 4.035380 2.673208 2.145417 42 H 2.752656 4.145294 6.481075 6.199353 7.341287 43 H 3.076894 4.101364 6.080543 6.111886 7.380162 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926645 13.249839 13.639913 12.770327 11.392992 33 H 11.046664 12.169619 12.156902 11.016216 9.767020 34 H 6.987799 8.268455 8.716420 7.998874 6.666667 35 H 8.113972 8.972619 8.842545 7.824526 6.827645 36 H 6.255948 7.319313 7.302886 6.216888 4.927170 37 H 2.915014 4.248632 5.283819 5.309239 4.310796 38 H 1.084743 2.134022 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874003 40 H 3.872664 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083499 42 H 8.599462 9.712761 9.737409 8.652888 7.386948 43 H 8.469082 9.680984 9.932953 9.029780 7.719480 31 32 33 34 35 31 C 0.000000 32 H 15.055170 0.000000 33 H 13.448009 4.165316 0.000000 34 H 10.114870 5.563436 6.090487 0.000000 35 H 9.972543 8.010220 6.995489 4.185515 0.000000 36 H 8.621952 6.890956 4.865835 3.979687 5.081223 37 H 6.626590 9.742626 9.760775 4.969236 7.443535 38 H 4.587936 11.772309 11.255355 6.879547 8.490297 39 H 2.672046 14.060922 13.147952 9.054643 9.897673 40 H 2.673183 13.251741 11.202823 8.614121 7.985117 41 H 4.603185 10.767609 8.885544 6.259189 6.130189 42 H 11.044850 5.193443 2.568810 4.792213 6.214313 43 H 11.292357 4.797402 3.536045 4.764021 7.282515 36 37 38 39 40 36 H 0.000000 37 H 5.557391 0.000000 38 H 6.605409 2.255864 0.000000 39 H 8.318895 4.703390 2.462615 0.000000 40 H 6.540234 6.331020 4.957273 4.297940 0.000000 41 H 4.123428 4.781237 4.293426 4.957439 2.486199 42 H 2.492688 7.489867 8.827320 10.679792 8.921259 43 H 3.226479 6.963457 8.497784 10.548299 9.471228 41 42 43 41 H 0.000000 42 H 6.571101 0.000000 43 H 7.095906 1.782416 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): 0.3255870 0.0636694 0.0617262 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 2864.6316921162 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000014 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 435. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3266 1795. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1754. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3229 3105. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001659 -0.000000420 0.000000052 2 9 -0.000000652 -0.000002205 0.000000372 3 9 -0.000001878 0.000001301 -0.000000170 4 8 0.000001247 0.000000690 -0.000000202 5 1 0.000001170 0.000000922 -0.000000212 6 7 -0.000000582 0.000002411 -0.000000336 7 7 0.000000587 0.000001835 -0.000000365 8 7 -0.000000138 0.000002219 -0.000000304 9 7 0.000000090 -0.000000095 -0.000000097 10 7 -0.000000212 -0.000002129 0.000000351 11 6 0.000000306 0.000001956 -0.000000439 12 6 -0.000000680 0.000002466 -0.000000387 13 6 0.000000027 0.000002037 -0.000000325 14 6 0.000000148 0.000000979 -0.000000162 15 6 -0.000000540 0.000000291 -0.000000067 16 6 -0.000000239 -0.000000703 0.000000103 17 6 -0.000000840 -0.000001462 0.000000367 18 6 -0.000001922 -0.000001106 0.000000238 19 6 -0.000002091 -0.000000306 0.000000224 20 6 -0.000001510 0.000000461 0.000000026 21 6 -0.000000077 0.000000689 -0.000000045 22 6 0.000000498 0.000000054 -0.000000071 23 6 0.000001725 -0.000000976 0.000000092 24 6 0.000000861 -0.000000723 0.000000082 25 6 0.000000648 -0.000001021 0.000000127 26 6 0.000001236 -0.000001447 0.000000161 27 6 0.000001096 -0.000001820 0.000000226 28 6 0.000000191 -0.000001613 0.000000190 29 6 -0.000000505 -0.000001073 0.000000167 30 6 -0.000000221 -0.000000846 0.000000186 31 6 -0.000000145 -0.000001798 0.000000437 32 1 0.000000685 0.000001756 -0.000000322 33 1 -0.000001419 0.000002862 -0.000000387 34 1 0.000000533 -0.000000816 0.000000055 35 1 -0.000002335 -0.000001784 0.000000437 36 1 -0.000000583 0.000001066 -0.000000120 37 1 0.000002315 -0.000001383 0.000000120 38 1 0.000002029 -0.000001622 0.000000158 39 1 0.000001633 -0.000002119 0.000000285 40 1 -0.000001231 -0.000000952 0.000000242 41 1 -0.000000810 -0.000000442 0.000000105 42 1 -0.000000723 0.000002336 -0.000000353 43 1 0.000000650 0.000002530 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002862 RMS 0.000001103 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 0.000000046 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= 3.05D-11 DEPred=-6.05D-12 R=-5.04D+00 Trust test=-5.04D+00 RLast= 2.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52126 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-4.31557387D-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= 2.24700250D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60287 0.00000 0.00000 0.00000 0.00000 2.60287 R15 2.18766 -0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 -0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 -0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 -0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 -0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 -0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11907 -0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10533 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A26 2.03695 0.00000 0.00000 0.00000 0.00000 2.03695 A27 2.14564 -0.00000 0.00000 0.00000 0.00000 2.14564 A28 1.94359 -0.00000 0.00000 -0.00000 -0.00000 1.94359 A29 2.07750 0.00000 0.00000 -0.00000 -0.00000 2.07750 A30 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10554 A31 2.10126 -0.00000 0.00000 -0.00000 -0.00000 2.10126 A32 2.08428 0.00000 0.00000 -0.00000 -0.00000 2.08428 A33 2.09755 -0.00000 0.00000 0.00000 0.00000 2.09755 A34 2.11203 0.00000 0.00000 0.00000 0.00000 2.11204 A35 2.07474 -0.00000 0.00000 -0.00000 -0.00000 2.07474 A36 2.07906 0.00000 0.00000 0.00000 0.00000 2.07906 A37 2.00525 -0.00000 0.00000 -0.00000 -0.00000 2.00525 A38 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 A39 2.18534 0.00000 0.00000 0.00000 0.00000 2.18534 A40 2.17334 0.00000 0.00000 0.00000 0.00000 2.17335 A41 2.06390 -0.00000 0.00000 0.00000 0.00000 2.06390 A42 2.13774 -0.00000 0.00000 0.00000 0.00000 2.13774 A43 2.07011 0.00000 0.00000 -0.00000 -0.00000 2.07011 A44 2.18258 0.00000 0.00000 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0.00001 -0.19238 D60 -2.54931 0.00000 0.00000 0.00001 0.00001 -2.54931 D61 2.32753 0.00000 0.00000 0.00000 0.00000 2.32753 D62 -0.02939 0.00000 0.00000 -0.00000 -0.00000 -0.02939 D63 3.13784 -0.00000 0.00000 0.00000 0.00000 3.13785 D64 -0.20509 0.00000 0.00000 0.00000 0.00000 -0.20508 D65 -0.01840 -0.00000 0.00000 0.00000 0.00000 -0.01840 D66 2.92185 0.00000 0.00000 0.00000 0.00000 2.92186 D67 -2.82269 0.00000 0.00000 0.00000 0.00000 -2.82269 D68 0.53623 0.00000 0.00000 0.00000 0.00000 0.53623 D69 0.51590 -0.00000 0.00000 0.00000 0.00000 0.51590 D70 -2.40836 -0.00000 0.00000 0.00000 0.00000 -2.40836 D71 -0.28212 0.00000 0.00000 0.00000 0.00000 -0.28212 D72 2.62557 0.00000 0.00000 -0.00000 -0.00000 2.62557 D73 2.72194 -0.00000 0.00000 -0.00001 -0.00001 2.72193 D74 -0.25476 -0.00000 0.00000 -0.00001 -0.00001 -0.25477 D75 -0.14305 0.00000 0.00000 0.00001 0.00001 -0.14305 D76 2.98584 -0.00000 0.00000 -0.00000 -0.00000 2.98584 D77 1.17345 0.00000 0.00000 0.00000 0.00000 1.17346 D78 -1.98084 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0.00000 0.00000 0.00000 3.13683 D97 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14050 D99 3.12768 -0.00000 0.00000 0.00000 0.00000 3.12769 D100 -0.00898 -0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D103 3.13534 -0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 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 0.000020 0.000004 NO Predicted change in Energy=-1.517615D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582840 5.331220 7.264130 2 9 0 -1.125991 7.964983 3.820180 3 9 0 3.877125 9.621364 3.832068 4 8 0 3.100030 5.639936 4.899416 5 1 0 3.275052 5.388971 3.970577 6 7 0 5.296582 7.400531 0.961308 7 7 0 4.416025 5.999722 2.488765 8 7 0 4.967720 7.072034 3.097044 9 7 0 2.037227 7.549122 8.475039 10 7 0 -0.334651 9.377284 15.478946 11 6 0 4.635406 6.244773 1.209171 12 6 0 5.483623 7.895685 2.170874 13 6 0 4.926123 7.189495 4.545762 14 6 0 3.519066 6.945282 5.055738 15 6 0 2.407026 8.020756 4.910686 16 6 0 1.047489 7.532819 4.565251 17 6 0 0.103325 8.392357 4.139230 18 6 0 0.339784 9.824228 4.264373 19 6 0 1.628895 10.191368 4.201974 20 6 0 2.656146 9.361256 4.347045 21 6 0 3.043482 7.598260 6.287083 22 6 0 2.260619 6.935978 7.350802 23 6 0 0.956751 5.544724 8.846180 24 6 0 1.298750 6.773339 9.341060 25 6 0 0.947355 7.316160 10.666790 26 6 0 0.338711 6.517173 11.643202 27 6 0 0.005286 7.042949 12.881133 28 6 0 0.283835 8.385904 13.160699 29 6 0 0.896909 9.192545 12.196431 30 6 0 1.224957 8.656954 10.959958 31 6 0 -0.058769 8.935547 14.445051 32 1 0 4.306312 5.565825 0.436149 33 1 0 5.967391 8.828028 2.423282 34 1 0 0.817119 6.480111 4.671891 35 1 0 -0.478059 10.459519 4.598567 36 1 0 3.666271 8.391686 6.688361 37 1 0 0.375561 4.764135 9.314513 38 1 0 0.129986 5.471819 11.442366 39 1 0 -0.464787 6.421778 13.635149 40 1 0 1.110928 10.231567 12.420687 41 1 0 1.699844 9.271330 10.204315 42 1 0 5.297152 8.175371 4.815686 43 1 0 5.570553 6.422115 4.984069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112266 0.000000 3 F 5.953833 5.270191 0.000000 4 O 2.826489 4.942657 4.194626 0.000000 5 H 3.703297 5.101729 4.277246 0.977936 0.000000 6 N 7.602598 7.052744 3.897207 4.840789 4.145921 7 N 5.592669 6.029002 3.900150 2.769933 1.967385 8 N 5.643798 6.201097 2.868579 2.964409 2.541828 9 N 2.567461 5.643280 5.407087 4.190420 5.146711 10 N 9.355780 11.770627 12.387430 11.734192 12.703510 11 C 6.842168 6.555165 4.342344 4.042415 3.195047 12 C 6.908968 6.812636 2.884159 4.267887 3.794777 13 C 4.692574 6.144586 2.742944 2.420913 2.509733 14 C 3.351292 4.913547 2.964286 1.379840 1.912909 15 C 3.667640 3.697909 2.426222 2.479655 2.926357 16 C 3.523860 2.337929 3.592550 2.812046 3.148295 17 C 4.617849 1.340022 3.980751 4.139318 4.371342 18 C 5.543541 2.408859 3.569429 5.052776 5.326689 19 C 5.744559 3.562578 2.348675 4.833860 5.081968 20 C 5.089456 4.065923 1.350424 3.788189 4.037799 21 C 2.868373 4.858457 3.288619 2.400802 3.209483 22 C 1.744174 4.999327 4.712312 2.897176 3.853340 23 C 1.714776 5.954507 7.091468 4.492178 5.400953 24 C 2.544416 6.146504 6.716269 4.925182 5.887643 25 C 3.990228 7.183022 7.785303 6.380152 7.346530 26 C 4.704319 8.089572 9.119769 7.339828 8.292413 27 C 6.080248 9.177734 10.174721 8.674888 9.634574 28 C 6.766686 9.455691 10.072808 9.149869 10.118663 29 C 6.301423 8.704058 8.889778 8.409590 9.369494 30 C 4.984750 7.548656 7.666218 7.024846 7.983361 31 C 8.200712 10.722353 11.340063 10.581031 11.550202 32 H 7.354839 6.835023 5.306964 4.623999 3.686049 33 H 7.408493 7.280951 2.642588 4.951458 4.633565 34 H 2.937003 2.589582 4.465021 2.443225 2.779184 35 H 6.136121 2.692288 4.500850 6.010126 6.339611 36 H 3.746818 5.601278 3.116886 3.330628 4.068869 37 H 2.446054 6.533589 8.118548 5.261448 6.111883 38 H 4.425858 8.117332 9.443327 7.187463 8.107154 39 H 6.780264 9.957524 11.188832 9.467429 10.414270 40 H 7.129249 9.171147 9.043704 9.033777 9.976900 41 H 4.917605 7.102751 6.743042 6.579475 7.510891 42 H 5.280169 6.503236 2.252750 3.356008 3.545014 43 H 4.721290 6.969848 3.798685 2.592769 2.713646 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191558 6.625315 6.143145 0.000000 10 N 15.696502 14.238036 13.665315 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825899 15.431805 12 C 1.320307 2.198975 1.342515 7.193069 14.599735 13 C 3.609721 2.430431 1.454067 4.890221 12.328693 14 C 4.486778 2.878884 2.439498 3.775193 11.375809 15 C 4.932728 3.739834 3.278189 3.614387 11.002049 16 C 5.573212 4.243727 4.211433 4.033149 11.154421 17 C 6.168698 5.200781 5.147014 4.821852 11.390833 18 C 6.430738 5.864756 5.509539 5.078102 11.243722 19 C 5.634059 5.317243 4.700944 5.040564 11.475555 20 C 4.720123 4.224960 3.485171 4.550519 11.526681 21 C 5.786142 4.343549 3.762440 2.408758 9.953244 22 C 7.089324 5.400163 5.043944 1.299907 8.874803 23 C 9.189634 7.251920 7.174478 2.307117 7.768515 24 C 9.305712 7.567684 7.248331 1.377382 6.864559 25 C 10.635755 8.980244 8.574613 2.458834 5.389677 26 C 11.809474 10.034738 9.735113 3.739938 4.831830 27 C 13.046375 11.337736 10.970643 4.878387 3.509033 28 C 13.225874 11.690126 11.177755 5.072475 2.596079 29 C 12.198215 10.808195 10.191512 4.224918 3.510808 30 C 10.868750 9.434241 8.851309 2.839348 4.834512 31 C 14.589290 13.099452 12.550520 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585218 16.197269 33 H 2.150605 3.226506 2.129979 7.328407 14.507508 34 H 5.889073 4.236619 4.478617 4.134656 11.247784 35 H 7.478873 6.949325 6.586816 5.461145 10.935011 36 H 6.036509 4.890831 4.041387 2.560452 9.708407 37 H 10.047042 8.027631 8.066675 3.349926 7.732127 38 H 11.843405 9.940614 9.777974 4.093628 5.635825 39 H 13.956274 12.175481 11.873779 5.844460 3.485906 40 H 12.524051 11.290494 10.572976 4.860215 3.488904 41 H 10.093047 8.809698 8.125837 2.463783 5.654391 42 H 3.931489 3.305207 2.068721 4.940664 12.118867 43 H 4.149092 2.781707 2.084866 5.093271 12.399473 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066080 3.617346 1.516418 0.000000 15 C 4.671297 4.121609 2.677688 1.553807 0.000000 16 C 5.078926 5.054107 3.893848 2.587367 1.485177 17 C 5.808367 5.750541 4.987136 3.821165 2.457697 18 C 6.371745 5.878868 5.296744 4.361470 2.818461 19 C 5.794100 4.924881 4.472264 3.852107 2.412327 20 C 4.845224 3.857233 3.147829 2.661542 1.475362 21 C 5.491024 4.794364 2.596848 1.472674 1.574181 22 C 6.620953 6.175795 3.877813 2.617459 2.674386 23 C 8.505674 8.401150 6.079045 4.784817 4.870539 24 C 8.805696 8.377613 6.027098 4.829426 4.734188 25 C 10.207652 9.648532 7.301618 6.183458 5.979952 26 C 11.287374 10.867172 8.477619 7.327524 7.201767 27 C 12.582122 12.060223 9.680626 8.578636 8.381675 28 C 12.898048 12.167760 9.858974 8.844914 8.526663 29 C 11.974374 11.100973 8.875782 7.931923 7.532305 30 C 10.607904 9.796110 7.549435 6.561446 6.196428 31 C 14.299094 13.507585 11.220239 10.243108 9.890455 32 H 1.080202 3.134259 4.461994 4.885004 5.445683 33 H 3.149835 1.080281 2.876448 4.058184 4.417586 34 H 5.159955 5.480437 4.171696 2.768436 2.226750 35 H 7.443092 6.928823 6.316726 5.341898 3.790607 36 H 5.964058 4.894536 2.761018 2.186141 2.209844 37 H 9.275513 9.323651 7.023601 5.725049 5.841756 38 H 11.207791 10.977119 8.574176 7.378752 7.371895 39 H 13.433102 12.999446 10.595671 9.473723 9.323105 40 H 12.410261 11.385758 9.264144 8.416726 7.935217 41 H 9.934294 8.985854 6.838284 5.935310 5.485120 42 H 4.143920 2.666089 1.087416 2.175393 2.895818 43 H 3.893046 3.176953 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745521 2.359607 1.341824 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636850 3.726713 4.044289 3.615653 2.649893 22 C 3.096321 4.133903 4.643020 4.572938 3.880847 23 C 4.720924 5.567112 6.299823 6.603918 6.139714 24 C 4.842345 5.577571 6.000024 6.180787 5.786193 25 C 6.106206 6.669305 6.902933 7.108106 6.858686 26 C 7.185492 7.738302 8.086020 8.398581 8.166592 27 C 8.395240 8.845981 9.060682 9.374244 9.232133 28 C 8.671370 9.023278 9.012021 9.237297 9.179307 29 C 7.811036 8.135636 7.976651 8.089796 8.045884 30 C 6.495187 6.917398 6.853971 6.941753 6.802570 31 C 10.040016 10.321399 10.227160 10.456860 10.465263 32 H 5.615913 6.274328 6.965820 6.538016 5.694160 33 H 5.520058 6.125485 6.004331 4.883133 3.866463 34 H 1.082884 2.109482 3.402504 3.827954 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478975 4.380942 4.358143 3.684003 2.728036 37 H 5.538284 6.326267 7.149107 7.560672 7.142152 38 H 7.237697 7.865498 8.397087 8.771782 8.476603 39 H 9.261989 9.714855 10.001772 10.371987 10.229841 40 H 8.306332 8.542862 8.202807 8.235117 8.266126 41 H 5.936921 6.332987 6.118690 6.072858 5.935505 42 H 4.305256 5.242187 5.253397 4.230485 2.932723 43 H 4.676236 5.872495 6.281184 5.509593 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540215 1.475023 0.000000 26 C 6.096929 4.721634 3.025055 2.507419 1.400788 27 C 7.281518 5.973486 4.408039 3.778604 2.421870 28 C 7.448667 6.305939 5.209625 4.268496 2.793599 29 C 6.486133 5.516514 4.953218 3.763931 2.421398 30 C 5.124805 4.130419 3.771733 2.484810 1.400264 31 C 8.829765 7.726979 6.623920 5.706901 4.232016 32 H 6.321310 7.339933 9.052549 9.476338 10.909275 33 H 4.999053 6.449843 8.782952 8.594976 9.769439 34 H 2.969140 3.077023 4.280087 4.703094 6.054317 35 H 4.841399 5.243138 6.652527 6.263882 6.981106 36 H 1.085548 2.129265 4.483623 3.906535 4.937323 37 H 4.931064 3.482313 1.080016 2.211308 2.944220 38 H 6.291833 4.839862 2.725626 2.734127 2.161297 39 H 8.227158 6.869152 5.071904 4.655411 3.406643 40 H 6.949113 6.155196 5.896386 4.634514 3.406246 41 H 4.466457 3.729728 4.035382 2.673208 2.145417 42 H 2.752652 4.145292 6.481071 6.199349 7.341280 43 H 3.076890 4.101359 6.080534 6.111877 7.380149 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926649 13.249843 13.639918 12.770332 11.392997 33 H 11.046675 12.169628 12.156908 11.016220 9.767025 34 H 6.987806 8.268465 8.716439 7.998898 6.666691 35 H 8.113944 8.972596 8.842538 7.824532 6.827649 36 H 6.255949 7.319312 7.302881 6.216879 4.927162 37 H 2.915012 4.248632 5.283822 5.309244 4.310801 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874003 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083500 42 H 8.599461 9.712758 9.737398 8.652872 7.386933 43 H 8.469077 9.680974 9.932932 9.029751 7.719454 31 32 33 34 35 31 C 0.000000 32 H 15.055175 0.000000 33 H 13.448015 4.165316 0.000000 34 H 10.114890 5.563443 6.090506 0.000000 35 H 9.972540 8.010254 6.995531 4.185516 0.000000 36 H 8.621946 6.890958 4.865845 3.979691 5.081205 37 H 6.626593 9.742631 9.760781 4.969254 7.443535 38 H 4.587936 11.772314 11.255369 6.879545 8.490257 39 H 2.672046 14.060926 13.147963 9.054650 9.897643 40 H 2.673183 13.251747 11.202824 8.614151 7.985137 41 H 4.603185 10.767614 8.885547 6.259219 6.130209 42 H 11.044838 5.193442 2.568809 4.792211 6.214302 43 H 11.292334 4.797407 3.536033 4.764027 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557388 0.000000 38 H 6.605415 2.255856 0.000000 39 H 8.318896 4.703388 2.462614 0.000000 40 H 6.540222 6.331026 4.957273 4.297940 0.000000 41 H 4.123414 4.781242 4.293426 4.957438 2.486199 42 H 2.492685 7.489862 8.827327 10.679792 8.921237 43 H 3.226471 6.963446 8.497791 10.548294 9.471192 41 42 43 41 H 0.000000 42 H 6.571079 0.000000 43 H 7.095871 1.782416 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): 0.3255859 0.0636694 0.0617261 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 2864.6307823340 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000005 -0.000011 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1763. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2852 1710. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1763. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2928 1772. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001602 -0.000000488 -0.000000150 2 9 -0.000000515 -0.000002196 0.000000461 3 9 -0.000001689 0.000001340 -0.000000142 4 8 0.000001047 0.000000747 -0.000000143 5 1 0.000001247 0.000000905 -0.000000251 6 7 -0.000000664 0.000002549 -0.000000501 7 7 0.000000712 0.000001841 -0.000000235 8 7 -0.000000179 0.000001991 -0.000000456 9 7 0.000000249 -0.000000236 0.000000275 10 7 -0.000000362 -0.000002039 0.000000405 11 6 0.000000256 0.000001933 -0.000000248 12 6 -0.000000738 0.000002546 -0.000000200 13 6 0.000000160 0.000002029 -0.000000421 14 6 0.000000399 0.000000930 -0.000000303 15 6 -0.000000498 0.000000239 0.000000113 16 6 -0.000000223 -0.000000754 0.000000169 17 6 -0.000001089 -0.000001208 0.000000163 18 6 -0.000001827 -0.000001211 0.000000312 19 6 -0.000002182 -0.000000484 0.000000212 20 6 -0.000001702 0.000000681 -0.000000091 21 6 -0.000000230 0.000000708 -0.000000220 22 6 0.000000568 0.000000008 0.000000060 23 6 0.000001694 -0.000000869 0.000000143 24 6 0.000000890 -0.000000609 -0.000000035 25 6 0.000000670 -0.000001025 0.000000128 26 6 0.000001378 -0.000001456 0.000000176 27 6 0.000001132 -0.000001698 0.000000259 28 6 0.000000118 -0.000001483 0.000000363 29 6 -0.000000580 -0.000001165 0.000000246 30 6 -0.000000296 -0.000000833 0.000000173 31 6 0.000000081 -0.000002048 0.000000007 32 1 0.000000644 0.000001785 -0.000000349 33 1 -0.000001408 0.000002912 -0.000000425 34 1 0.000000512 -0.000000975 0.000000182 35 1 -0.000002302 -0.000001798 0.000000406 36 1 -0.000000571 0.000001098 -0.000000139 37 1 0.000002255 -0.000001338 0.000000046 38 1 0.000002044 -0.000001605 0.000000174 39 1 0.000001638 -0.000002126 0.000000243 40 1 -0.000001278 -0.000000965 0.000000188 41 1 -0.000000863 -0.000000458 0.000000144 42 1 -0.000000670 0.000002307 -0.000000343 43 1 0.000000570 0.000002517 -0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002912 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 0.000000530 RMS 0.000000086 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= 4.55D-11 DEPred=-1.52D-11 R=-3.00D+00 Trust test=-3.00D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.33641977D-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= 2.24700268D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004082 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 -0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 -0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60287 -0.00000 0.00000 -0.00000 -0.00000 2.60287 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 -0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 -0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 -0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 -0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 -0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 -0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 -0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 -0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 -0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 -0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 -0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 -0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 -0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A7 2.27677 -0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 -0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 -0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 -0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 -0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10532 0.00000 0.00000 0.00000 0.00000 2.10533 A26 2.03695 -0.00000 0.00000 -0.00000 -0.00000 2.03695 A27 2.14564 -0.00000 0.00000 -0.00000 -0.00000 2.14564 A28 1.94359 0.00000 0.00000 0.00000 0.00000 1.94359 A29 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A30 2.10554 0.00000 0.00000 -0.00000 -0.00000 2.10554 A31 2.10126 -0.00000 0.00000 0.00000 0.00000 2.10126 A32 2.08428 0.00000 0.00000 0.00000 0.00000 2.08428 A33 2.09755 0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11204 -0.00000 0.00000 -0.00000 -0.00000 2.11203 A35 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A36 2.07906 -0.00000 0.00000 -0.00000 -0.00000 2.07906 A37 2.00525 0.00000 0.00000 0.00000 0.00000 2.00526 A38 2.06947 -0.00000 0.00000 -0.00000 -0.00000 2.06947 A39 2.18534 -0.00000 0.00000 -0.00000 -0.00000 2.18534 A40 2.17335 0.00000 0.00000 -0.00000 -0.00000 2.17334 A41 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 A42 2.13774 0.00000 0.00000 -0.00000 -0.00000 2.13774 A43 2.07011 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 1.17346 D78 -1.98085 0.00000 0.00000 0.00001 0.00001 -1.98083 D79 -2.75551 -0.00000 0.00000 -0.00000 -0.00000 -2.75551 D80 0.37337 0.00000 0.00000 0.00001 0.00001 0.37338 D81 0.01168 -0.00000 0.00000 -0.00000 -0.00000 0.01167 D82 -3.13820 -0.00000 0.00000 -0.00001 -0.00001 -3.13821 D83 -3.12471 0.00000 0.00000 0.00001 0.00001 -3.12470 D84 0.00860 -0.00000 0.00000 0.00000 0.00000 0.00860 D85 -3.00727 0.00000 0.00000 0.00004 0.00004 -3.00723 D86 0.13502 0.00000 0.00000 0.00005 0.00005 0.13507 D87 0.14295 0.00000 0.00000 0.00005 0.00005 0.14301 D88 -2.99794 0.00000 0.00000 0.00006 0.00006 -2.99788 D89 -3.13341 0.00000 0.00000 0.00001 0.00001 -3.13341 D90 0.01837 0.00000 0.00000 0.00001 0.00001 0.01838 D91 0.00748 0.00000 0.00000 0.00000 0.00000 0.00749 D92 -3.12392 -0.00000 0.00000 0.00000 0.00000 -3.12391 D93 3.13492 -0.00000 0.00000 -0.00001 -0.00001 3.13491 D94 -0.00544 -0.00000 0.00000 -0.00001 -0.00001 -0.00545 D95 -0.00599 -0.00000 0.00000 -0.00000 -0.00000 -0.00600 D96 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12769 0.00000 0.00000 -0.00000 -0.00000 3.12768 D100 -0.00897 0.00000 0.00000 -0.00000 -0.00000 -0.00898 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D103 3.13534 0.00000 0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00337 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13942 D112 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.538017D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582859 5.331211 7.264136 2 9 0 -1.125970 7.965007 3.820206 3 9 0 3.877163 9.621363 3.832109 4 8 0 3.100031 5.639928 4.899415 5 1 0 3.275042 5.388967 3.970572 6 7 0 5.296521 7.400551 0.961290 7 7 0 4.415995 5.999724 2.488748 8 7 0 4.967707 7.072026 3.097029 9 7 0 2.037260 7.549107 8.475050 10 7 0 -0.334731 9.377308 15.478910 11 6 0 4.635349 6.244791 1.209152 12 6 0 5.483590 7.895688 2.170859 13 6 0 4.926135 7.189469 4.545749 14 6 0 3.519082 6.945269 5.055741 15 6 0 2.407049 8.020754 4.910705 16 6 0 1.047508 7.532829 4.565274 17 6 0 0.103349 8.392373 4.139252 18 6 0 0.339820 9.824241 4.264394 19 6 0 1.628933 10.191376 4.201996 20 6 0 2.656177 9.361256 4.347071 21 6 0 3.043513 7.598243 6.287093 22 6 0 2.260651 6.935963 7.350813 23 6 0 0.956765 5.544717 8.846185 24 6 0 1.298772 6.773329 9.341067 25 6 0 0.947366 7.316155 10.666791 26 6 0 0.338757 6.517159 11.643217 27 6 0 0.005311 7.042941 12.881140 28 6 0 0.283804 8.385912 13.160683 29 6 0 0.896845 9.192563 12.196402 30 6 0 1.224914 8.656965 10.959937 31 6 0 -0.058826 8.935563 14.445025 32 1 0 4.306234 5.565855 0.436128 33 1 0 5.967365 8.828028 2.423268 34 1 0 0.817128 6.480123 4.671919 35 1 0 -0.478021 10.459538 4.598584 36 1 0 3.666312 8.391663 6.688370 37 1 0 0.375561 4.764137 9.314511 38 1 0 0.130077 5.471792 11.442399 39 1 0 -0.464735 6.421762 13.635166 40 1 0 1.110819 10.231597 12.420640 41 1 0 1.699774 9.271348 10.204284 42 1 0 5.297184 8.175335 4.815680 43 1 0 5.570560 6.422073 4.984036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112268 0.000000 3 F 5.953826 5.270199 0.000000 4 O 2.826486 4.942648 4.194627 0.000000 5 H 3.703294 5.101716 4.277253 0.977936 0.000000 6 N 7.602586 7.052688 3.897202 4.840784 4.145917 7 N 5.592665 6.028971 3.900157 2.769933 1.967384 8 N 5.643794 6.201073 2.868579 2.964407 2.541826 9 N 2.567461 5.643277 5.407068 4.190420 5.146711 10 N 9.355777 11.770558 12.387396 11.734195 12.703510 11 C 6.842160 6.555115 4.342348 4.042412 3.195044 12 C 6.908960 6.812595 2.884149 4.267883 3.794773 13 C 4.692574 6.144579 2.742942 2.420912 2.509730 14 C 3.351291 4.913545 2.964283 1.379839 1.912909 15 C 3.667638 3.697908 2.426221 2.479655 2.926357 16 C 3.523858 2.337929 3.592555 2.812041 3.148289 17 C 4.617852 1.340022 3.980757 4.139312 4.371331 18 C 5.543547 2.408858 3.569430 5.052771 5.326680 19 C 5.744565 3.562580 2.348674 4.833861 5.081965 20 C 5.089454 4.065924 1.350425 3.788189 4.037799 21 C 2.868372 4.858461 3.288606 2.400801 3.209482 22 C 1.744174 4.999332 4.712299 2.897175 3.853339 23 C 1.714776 5.954499 7.091454 4.492176 5.400951 24 C 2.544416 6.146493 6.716250 4.925181 5.887641 25 C 3.990228 7.182998 7.785280 6.380152 7.346529 26 C 4.704319 8.089574 9.119748 7.339826 8.292411 27 C 6.080247 9.177719 10.174697 8.674888 9.634572 28 C 6.766684 9.455641 10.072778 9.149870 10.118662 29 C 6.301421 8.703984 8.889745 8.409594 9.369495 30 C 4.984748 7.548591 7.666187 7.024850 7.983362 31 C 8.200710 10.722292 11.340031 10.581033 11.550202 32 H 7.354830 6.834966 5.306970 4.623996 3.686047 33 H 7.408483 7.280910 2.642567 4.951453 4.633562 34 H 2.936993 2.589581 4.465029 2.443221 2.779181 35 H 6.136133 2.692285 4.500850 6.010124 6.339603 36 H 3.746818 5.601283 3.116865 3.330628 4.068869 37 H 2.446054 6.533572 8.118534 5.261447 6.111881 38 H 4.425858 8.117365 9.443310 7.187457 8.107149 39 H 6.780263 9.957524 11.188809 9.467427 10.414268 40 H 7.129246 9.171049 9.043667 9.033783 9.976902 41 H 4.917603 7.102662 6.743007 6.579481 7.510893 42 H 5.280169 6.503239 2.252746 3.356007 3.545012 43 H 4.721292 6.969840 3.798682 2.592764 2.713636 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191547 6.625314 6.143145 0.000000 10 N 15.696492 14.238040 13.665326 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825891 15.431796 12 C 1.320307 2.198976 1.342515 7.193062 14.599736 13 C 3.609721 2.430430 1.454067 4.890230 12.328721 14 C 4.486770 2.878882 2.439495 3.775194 11.375814 15 C 4.932705 3.739827 3.278182 3.614381 11.002025 16 C 5.573178 4.243711 4.211418 4.033141 11.154377 17 C 6.168646 5.200754 5.146991 4.821852 11.390779 18 C 6.430681 5.864730 5.509516 5.078107 11.243671 19 C 5.634012 5.317225 4.700927 5.040566 11.475516 20 C 4.720094 4.224952 3.485161 4.550512 11.526649 21 C 5.786130 4.343546 3.762437 2.408759 9.953246 22 C 7.089313 5.400161 5.043942 1.299907 8.874803 23 C 9.189623 7.251917 7.174477 2.307117 7.768511 24 C 9.305701 7.567683 7.248332 1.377382 6.864558 25 C 10.635743 8.980244 8.574616 2.458834 5.389676 26 C 11.809461 10.034736 9.735111 3.739935 4.831830 27 C 13.046364 11.337735 10.970644 4.878386 3.509033 28 C 13.225863 11.690128 11.177763 5.072476 2.596079 29 C 12.198205 10.808200 10.191525 4.224921 3.510807 30 C 10.868740 9.434245 8.851319 2.839352 4.834511 31 C 14.589280 13.099455 12.550530 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585208 16.197254 33 H 2.150605 3.226506 2.129980 7.328399 14.507512 34 H 5.889051 4.236610 4.478608 4.134641 11.247734 35 H 7.478813 6.949298 6.586794 5.461157 10.934955 36 H 6.036500 4.890830 4.041386 2.560456 9.708421 37 H 10.047031 8.027629 8.066675 3.349926 7.732120 38 H 11.843391 9.940607 9.777966 4.093623 5.635825 39 H 13.956262 12.175479 11.873778 5.844458 3.485906 40 H 12.524042 11.290502 10.572994 4.860219 3.488902 41 H 10.093037 8.809703 8.125852 2.463790 5.654389 42 H 3.931490 3.305207 2.068721 4.940673 12.118897 43 H 4.149096 2.781702 2.084866 5.093289 12.399526 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479921 2.539608 0.000000 14 C 4.066075 3.617339 1.516419 0.000000 15 C 4.671280 4.121590 2.677690 1.553809 0.000000 16 C 5.078897 5.054080 3.893845 2.587366 1.485176 17 C 5.808323 5.750501 4.987132 3.821163 2.457697 18 C 6.371698 5.878825 5.296742 4.361470 2.818461 19 C 5.794065 4.924844 4.472265 3.852111 2.412329 20 C 4.845204 3.857208 3.147831 2.661543 1.475362 21 C 5.491016 4.794354 2.596852 1.472674 1.574181 22 C 6.620945 6.175787 3.877816 2.617459 2.674385 23 C 8.505665 8.401142 6.079051 4.784817 4.870532 24 C 8.805688 8.377606 6.027106 4.829426 4.734179 25 C 10.207643 9.648527 7.301631 6.183459 5.979939 26 C 11.287364 10.867163 8.477623 7.327523 7.201760 27 C 12.582113 12.060218 9.680636 8.578636 8.381664 28 C 12.898040 12.167759 9.858996 8.844917 8.526644 29 C 11.974365 11.100975 8.875813 7.931929 7.532279 30 C 10.607896 9.796110 7.549463 6.561451 6.196404 31 C 14.299085 13.507585 11.220264 10.243112 9.890433 32 H 1.080202 3.134259 4.461993 4.884999 5.445666 33 H 3.149835 1.080281 2.876449 4.058176 4.417565 34 H 5.159936 5.480420 4.171694 2.768435 2.226749 35 H 7.443043 6.928780 6.316727 5.341901 3.790608 36 H 5.964052 4.894528 2.761023 2.186140 2.209843 37 H 9.275504 9.323645 7.023607 5.725049 5.841747 38 H 11.207780 10.977106 8.574169 7.378746 7.371895 39 H 13.433093 12.999438 10.595677 9.473721 9.323097 40 H 12.410254 11.385764 9.264183 8.416735 7.935185 41 H 9.934286 8.985857 6.838322 5.935319 5.485088 42 H 4.143920 2.666089 1.087415 2.175394 2.895825 43 H 3.893045 3.176960 1.093744 2.118358 3.545273 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456649 0.000000 19 C 2.745524 2.359609 1.341825 0.000000 20 C 2.445113 2.738403 2.363621 1.328675 0.000000 21 C 2.636850 3.726718 4.044297 3.615661 2.649893 22 C 3.096319 4.133909 4.643030 4.572946 3.880845 23 C 4.720913 5.567106 6.299822 6.603918 6.139707 24 C 4.842331 5.577564 6.000022 6.180785 5.786183 25 C 6.106184 6.669286 6.902920 7.108095 6.858670 26 C 7.185485 7.738303 8.086027 8.398583 8.166583 27 C 8.395224 8.845969 9.060675 9.374237 9.232119 28 C 8.671335 9.023238 9.011986 9.237270 9.179282 29 C 7.810988 8.135576 7.976594 8.089753 8.045851 30 C 6.495142 6.917345 6.853921 6.941716 6.802540 31 C 10.039975 10.321352 10.227116 10.456827 10.465234 32 H 5.615882 6.274279 6.965767 6.537978 5.694140 33 H 5.520030 6.125445 6.004286 4.883092 3.866434 34 H 1.082884 2.109482 3.402503 3.827957 3.433446 35 H 3.300602 2.195939 1.088186 2.160659 3.330567 36 H 3.478975 4.380947 4.358152 3.684011 2.728033 37 H 5.538269 6.326255 7.149099 7.560667 7.142141 38 H 7.237707 7.865524 8.397117 8.771800 8.476603 39 H 9.261981 9.714855 10.001777 10.371988 10.229831 40 H 8.306271 8.542782 8.202727 8.235057 8.266085 41 H 5.936862 6.332912 6.118616 6.072802 5.935464 42 H 4.305260 5.242192 5.253405 4.230496 2.932732 43 H 4.676232 5.872490 6.281185 5.509597 4.187858 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540214 1.475022 0.000000 26 C 6.096927 4.721632 3.025057 2.507419 1.400788 27 C 7.281517 5.973484 4.408038 3.778604 2.421869 28 C 7.448669 6.305939 5.209622 4.268495 2.793598 29 C 6.486137 5.516515 4.953214 3.763931 2.421398 30 C 5.124809 4.130421 3.771729 2.484810 1.400264 31 C 8.829767 7.726979 6.623916 5.706900 4.232015 32 H 6.321302 7.339924 9.052538 9.476327 10.909263 33 H 4.999042 6.449833 8.782944 8.594969 9.769434 34 H 2.969136 3.077015 4.280067 4.703073 6.054288 35 H 4.841412 5.243154 6.652532 6.263886 6.981097 36 H 1.085548 2.129266 4.483626 3.906539 4.937329 37 H 4.931064 3.482313 1.080016 2.211307 2.944218 38 H 6.291827 4.839857 2.725630 2.734126 2.161297 39 H 8.227156 6.869150 5.071905 4.655410 3.406643 40 H 6.949120 6.155198 5.896381 4.634513 3.406245 41 H 4.466464 3.729732 4.035378 2.673208 2.145417 42 H 2.752657 4.145296 6.481077 6.199358 7.341295 43 H 3.076898 4.101368 6.080547 6.111896 7.380178 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722482 2.455986 1.438417 2.456757 3.724438 32 H 11.926638 13.249832 13.639904 12.770317 11.392983 33 H 11.046665 12.169622 12.156908 11.016225 9.767027 34 H 6.987790 8.268441 8.716397 7.998845 6.666641 35 H 8.113959 8.972595 8.842502 7.824469 6.827596 36 H 6.255949 7.319315 7.302892 6.216897 4.927179 37 H 2.915015 4.248632 5.283816 5.309236 4.310794 38 H 1.084743 2.134022 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874003 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083500 42 H 8.599466 9.712769 9.737423 8.652907 7.386964 43 H 8.469091 9.680998 9.932976 9.029809 7.719506 31 32 33 34 35 31 C 0.000000 32 H 15.055161 0.000000 33 H 13.448017 4.165316 0.000000 34 H 10.114844 5.563423 6.090487 0.000000 35 H 9.972493 8.010198 6.995486 4.185515 0.000000 36 H 8.621958 6.890952 4.865836 3.979686 5.081220 37 H 6.626587 9.742620 9.760775 4.969230 7.443531 38 H 4.587936 11.772304 11.255353 6.879547 8.490300 39 H 2.672045 14.060915 13.147954 9.054633 9.897657 40 H 2.673183 13.251731 11.202834 8.614087 7.985044 41 H 4.603184 10.767599 8.885554 6.259158 6.130126 42 H 11.044866 5.193443 2.568810 4.792213 6.214314 43 H 11.292383 4.797405 3.536044 4.764022 7.282515 36 37 38 39 40 36 H 0.000000 37 H 5.557392 0.000000 38 H 6.605407 2.255869 0.000000 39 H 8.318896 4.703390 2.462615 0.000000 40 H 6.540247 6.331017 4.957273 4.297940 0.000000 41 H 4.123441 4.781233 4.293426 4.957438 2.486198 42 H 2.492691 7.489869 8.827318 10.679797 8.921282 43 H 3.226484 6.963461 8.497785 10.548310 9.471264 41 42 43 41 H 0.000000 42 H 6.571122 0.000000 43 H 7.095938 1.782416 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): 0.3255884 0.0636696 0.0617262 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 2864.6326965141 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000001 0.000012 -0.000007 Rot= 1.000000 -0.000000 0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2872. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2146 435. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2872. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2137 1820. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 4 cycles NFock= 4 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 0.000001693 -0.000000497 0.000000132 2 9 -0.000000725 -0.000002219 0.000000376 3 9 -0.000001840 0.000001320 -0.000000193 4 8 0.000001288 0.000000747 -0.000000277 5 1 0.000001146 0.000000902 -0.000000152 6 7 -0.000000544 0.000002358 -0.000000221 7 7 0.000000568 0.000001674 -0.000000456 8 7 0.000000125 0.000002314 -0.000000233 9 7 0.000000106 -0.000000005 -0.000000159 10 7 -0.000000217 -0.000002147 0.000000399 11 6 0.000000281 0.000002081 -0.000000603 12 6 -0.000000766 0.000002519 -0.000000592 13 6 -0.000000236 0.000002144 -0.000000195 14 6 0.000000029 0.000001048 0.000000010 15 6 -0.000000553 0.000000250 0.000000058 16 6 -0.000000276 -0.000000651 0.000000038 17 6 -0.000000660 -0.000001632 0.000000345 18 6 -0.000001976 -0.000000799 0.000000279 19 6 -0.000002294 -0.000000478 0.000000226 20 6 -0.000001420 0.000000429 0.000000066 21 6 0.000000212 0.000000665 -0.000000155 22 6 0.000000285 0.000000087 -0.000000087 23 6 0.000001576 -0.000000974 -0.000000010 24 6 0.000000976 -0.000000766 0.000000109 25 6 0.000000582 -0.000001007 0.000000093 26 6 0.000001256 -0.000001553 0.000000220 27 6 0.000000991 -0.000001822 0.000000201 28 6 0.000000179 -0.000001572 0.000000294 29 6 -0.000000464 -0.000001051 0.000000209 30 6 -0.000000273 -0.000000765 0.000000139 31 6 -0.000000124 -0.000001775 0.000000365 32 1 0.000000704 0.000001742 -0.000000262 33 1 -0.000001386 0.000002768 -0.000000360 34 1 0.000000544 -0.000000762 0.000000046 35 1 -0.000002291 -0.000001842 0.000000432 36 1 -0.000000582 0.000000988 -0.000000115 37 1 0.000002358 -0.000001367 0.000000124 38 1 0.000002050 -0.000001605 0.000000145 39 1 0.000001617 -0.000002115 0.000000267 40 1 -0.000001173 -0.000000985 0.000000251 41 1 -0.000000724 -0.000000474 0.000000110 42 1 -0.000000688 0.000002322 -0.000000349 43 1 0.000000646 0.000002503 -0.000000514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002768 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 0.000000664 RMS 0.000000092 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= -1.46D-11 DEPred=-3.54D-11 R= 4.11D-01 Trust test= 4.11D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52126 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.32473093D-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: 0.41908 0.58092 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 -0.00000 0.00000 0.00000 3.29601 R2 3.24046 0.00000 -0.00000 0.00000 -0.00000 3.24046 R3 2.53227 0.00000 0.00000 -0.00000 0.00000 2.53227 R4 2.55193 -0.00000 -0.00000 0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60752 -0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 -0.00000 0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 -0.00000 0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 -0.00000 0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 -0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 -0.00000 -0.00000 -0.00000 -0.00000 2.45647 R14 2.60287 0.00000 0.00000 -0.00000 0.00000 2.60287 R15 2.18766 0.00000 -0.00000 0.00000 0.00000 2.18766 R16 2.04129 -0.00000 -0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 0.00000 -0.00000 0.00000 -0.00000 2.86562 R19 2.05492 0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 0.00000 2.06688 R21 2.93627 -0.00000 -0.00000 0.00000 -0.00000 2.93627 R22 2.78295 -0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 -0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 -0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 0.00000 -0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 -0.00000 -0.00000 0.00000 -0.00000 2.54359 R27 2.04635 -0.00000 -0.00000 0.00000 -0.00000 2.04635 R28 2.75267 0.00000 0.00000 -0.00000 0.00000 2.75267 R29 2.53568 -0.00000 -0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 -0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 0.00000 -0.00000 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3.08462 D55 -2.44614 0.00000 0.00001 -0.00000 0.00001 -2.44613 D56 0.53762 0.00000 0.00001 -0.00000 0.00001 0.53762 D57 1.27396 0.00000 0.00001 -0.00000 0.00001 1.27398 D58 -2.02547 -0.00000 0.00001 0.00000 0.00001 -2.02546 D59 -0.19239 -0.00000 0.00000 -0.00000 0.00000 -0.19238 D60 -2.54931 -0.00000 0.00000 -0.00000 0.00000 -2.54931 D61 2.32753 -0.00000 0.00000 -0.00000 -0.00000 2.32753 D62 -0.02939 -0.00000 -0.00000 -0.00000 -0.00000 -0.02939 D63 3.13785 -0.00000 0.00000 0.00000 0.00000 3.13785 D64 -0.20509 -0.00000 0.00000 0.00000 0.00000 -0.20508 D65 -0.01840 0.00000 0.00000 -0.00000 0.00000 -0.01840 D66 2.92185 -0.00000 0.00000 -0.00000 0.00000 2.92185 D67 -2.82269 -0.00000 0.00000 -0.00000 0.00000 -2.82269 D68 0.53623 0.00000 0.00000 -0.00000 0.00000 0.53623 D69 0.51590 0.00000 0.00000 0.00000 0.00000 0.51590 D70 -2.40837 0.00000 0.00000 0.00000 0.00000 -2.40836 D71 -0.28212 0.00000 0.00000 -0.00000 -0.00000 -0.28212 D72 2.62558 -0.00000 -0.00000 -0.00000 -0.00000 2.62557 D73 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D91 0.00749 0.00000 -0.00000 0.00000 -0.00000 0.00749 D92 -3.12391 0.00000 -0.00000 -0.00000 -0.00000 -3.12391 D93 3.13491 0.00000 0.00001 -0.00000 0.00000 3.13491 D94 -0.00545 0.00000 0.00000 -0.00000 0.00000 -0.00545 D95 -0.00600 0.00000 0.00000 -0.00000 0.00000 -0.00600 D96 3.13683 -0.00000 -0.00000 0.00000 -0.00000 3.13683 D97 -0.00384 -0.00000 0.00000 -0.00000 0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 -0.00000 0.00000 -3.14051 D99 3.12768 -0.00000 0.00000 0.00000 0.00000 3.12769 D100 -0.00898 -0.00000 0.00000 0.00000 0.00000 -0.00898 D101 -0.00136 0.00000 0.00000 -0.00000 0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 -0.00000 0.00000 -3.14006 D103 3.13534 -0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00337 0.00000 0.00000 -0.00000 0.00000 -0.00337 D105 0.00283 0.00000 -0.00000 0.00000 -0.00000 0.00283 D106 -3.14002 0.00000 0.00000 -0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14152 D108 -0.00133 0.00000 -0.00000 0.00000 -0.00000 -0.00133 D109 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D110 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.13942 -0.00000 -0.00000 0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.263849D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582861 5.331210 7.264137 2 9 0 -1.125981 7.964993 3.820210 3 9 0 3.877144 9.621362 3.832088 4 8 0 3.100035 5.639929 4.899414 5 1 0 3.275047 5.388969 3.970572 6 7 0 5.296544 7.400547 0.961294 7 7 0 4.416002 5.999728 2.488750 8 7 0 4.967712 7.072032 3.097031 9 7 0 2.037251 7.549111 8.475046 10 7 0 -0.334711 9.377306 15.478917 11 6 0 4.635366 6.244790 1.209155 12 6 0 5.483605 7.895689 2.170861 13 6 0 4.926132 7.189480 4.545751 14 6 0 3.519078 6.945273 5.055739 15 6 0 2.407042 8.020752 4.910700 16 6 0 1.047501 7.532822 4.565270 17 6 0 0.103338 8.392363 4.139254 18 6 0 0.339803 9.824232 4.264398 19 6 0 1.628915 10.191370 4.201996 20 6 0 2.656164 9.361254 4.347062 21 6 0 3.043506 7.598247 6.287089 22 6 0 2.260644 6.935966 7.350810 23 6 0 0.956767 5.544716 8.846185 24 6 0 1.298768 6.773331 9.341065 25 6 0 0.947363 7.316157 10.666790 26 6 0 0.338729 6.517168 11.643207 27 6 0 0.005288 7.042950 12.881131 28 6 0 0.283811 8.385913 13.160686 29 6 0 0.896876 9.192556 12.196413 30 6 0 1.224940 8.656959 10.959946 31 6 0 -0.058812 8.935562 14.445029 32 1 0 4.306257 5.565851 0.436131 33 1 0 5.967381 8.828028 2.423272 34 1 0 0.817127 6.480114 4.671912 35 1 0 -0.478037 10.459525 4.598596 36 1 0 3.666300 8.391669 6.688367 37 1 0 0.375570 4.764131 9.314515 38 1 0 0.130024 5.471808 11.442380 39 1 0 -0.464777 6.421777 13.635150 40 1 0 1.110874 10.231584 12.420659 41 1 0 1.699819 9.271336 10.204300 42 1 0 5.297172 8.175351 4.815679 43 1 0 5.570561 6.422091 4.984044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112267 0.000000 3 F 5.953831 5.270195 0.000000 4 O 2.826489 4.942653 4.194627 0.000000 5 H 3.703296 5.101721 4.277248 0.977936 0.000000 6 N 7.602594 7.052718 3.897201 4.840787 4.145920 7 N 5.592667 6.028982 3.900148 2.769933 1.967385 8 N 5.643797 6.201085 2.868577 2.964409 2.541828 9 N 2.567461 5.643269 5.407077 4.190421 5.146712 10 N 9.355778 11.770564 12.387409 11.734196 12.703511 11 C 6.842165 6.555138 4.342340 4.042414 3.195047 12 C 6.908966 6.812619 2.884153 4.267887 3.794777 13 C 4.692574 6.144583 2.742944 2.420912 2.509732 14 C 3.351292 4.913546 2.964285 1.379840 1.912909 15 C 3.667639 3.697909 2.426222 2.479655 2.926356 16 C 3.523859 2.337929 3.592553 2.812044 3.148290 17 C 4.617850 1.340022 3.980754 4.139315 4.371334 18 C 5.543544 2.408858 3.569429 5.052774 5.326683 19 C 5.744562 3.562579 2.348675 4.833860 5.081965 20 C 5.089456 4.065924 1.350425 3.788189 4.037798 21 C 2.868373 4.858458 3.288613 2.400801 3.209482 22 C 1.744174 4.999326 4.712306 2.897176 3.853339 23 C 1.714776 5.954495 7.091461 4.492178 5.400952 24 C 2.544416 6.146487 6.716259 4.925183 5.887643 25 C 3.990228 7.182994 7.785290 6.380154 7.346530 26 C 4.704319 8.089552 9.119757 7.339830 8.292414 27 C 6.080248 9.177702 10.174706 8.674891 9.634575 28 C 6.766685 9.455642 10.072790 9.149871 10.118664 29 C 6.301422 8.704001 8.889758 8.409593 9.369495 30 C 4.984749 7.548608 7.666200 7.024849 7.983361 31 C 8.200711 10.722296 11.340043 10.581034 11.550203 32 H 7.354836 6.834989 5.306961 4.623998 3.686049 33 H 7.408490 7.280937 2.642581 4.951457 4.633565 34 H 2.936998 2.589581 4.465024 2.443223 2.779181 35 H 6.136125 2.692286 4.500850 6.010125 6.339605 36 H 3.746818 5.601280 3.116878 3.330628 4.068869 37 H 2.446054 6.533572 8.118541 5.261449 6.111883 38 H 4.425858 8.117327 9.443318 7.187464 8.107154 39 H 6.780264 9.957498 11.188818 9.467432 10.414272 40 H 7.129247 9.171079 9.043681 9.033780 9.976901 41 H 4.917604 7.102695 6.743022 6.579478 7.510891 42 H 5.280169 6.503237 2.252749 3.356007 3.545014 43 H 4.721292 6.969844 3.798684 2.592767 2.713642 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191553 6.625314 6.143146 0.000000 10 N 15.696496 14.238039 13.665323 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825895 15.431799 12 C 1.320307 2.198976 1.342515 7.193067 14.599737 13 C 3.609721 2.430431 1.454067 4.890228 12.328713 14 C 4.486774 2.878882 2.439496 3.775194 11.375813 15 C 4.932716 3.739826 3.278185 3.614381 11.002030 16 C 5.573196 4.243714 4.211425 4.033139 11.154385 17 C 6.168672 5.200763 5.147002 4.821844 11.390783 18 C 6.430710 5.864738 5.509527 5.078096 11.243671 19 C 5.634034 5.317229 4.700934 5.040558 11.475516 20 C 4.720107 4.224951 3.485164 4.550512 11.526655 21 C 5.786136 4.343546 3.762438 2.408758 9.953245 22 C 7.089319 5.400161 5.043943 1.299907 8.874803 23 C 9.189630 7.251919 7.174479 2.307117 7.768513 24 C 9.305707 7.567684 7.248333 1.377382 6.864558 25 C 10.635749 8.980244 8.574617 2.458834 5.389677 26 C 11.809469 10.034739 9.735115 3.739937 4.831830 27 C 13.046371 11.337738 10.970647 4.878387 3.509033 28 C 13.225869 11.690128 11.177761 5.072475 2.596079 29 C 12.198208 10.808197 10.191520 4.224919 3.510808 30 C 10.868744 9.434242 8.851314 2.839350 4.834512 31 C 14.589285 13.099454 12.550527 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585212 16.197258 33 H 2.150605 3.226506 2.129980 7.328405 14.507513 34 H 5.889063 4.236611 4.478612 4.134644 11.247747 35 H 7.478844 6.949306 6.586804 5.461140 10.934950 36 H 6.036504 4.890830 4.041386 2.560455 9.708416 37 H 10.047038 8.027631 8.066676 3.349925 7.732123 38 H 11.843401 9.940614 9.777975 4.093626 5.635825 39 H 13.956270 12.175483 11.873783 5.844459 3.485906 40 H 12.524044 11.290496 10.572985 4.860216 3.488903 41 H 10.093039 8.809698 8.125843 2.463785 5.654390 42 H 3.931489 3.305207 2.068721 4.940671 12.118888 43 H 4.149094 2.781706 2.084866 5.093285 12.399512 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066077 3.617343 1.516419 0.000000 15 C 4.671285 4.121601 2.677688 1.553807 0.000000 16 C 5.078908 5.054095 3.893846 2.587367 1.485176 17 C 5.808341 5.750524 4.987134 3.821164 2.457697 18 C 6.371717 5.878849 5.296743 4.361470 2.818461 19 C 5.794078 4.924865 4.472264 3.852109 2.412328 20 C 4.845209 3.857221 3.147830 2.661543 1.475362 21 C 5.491019 4.794360 2.596850 1.472674 1.574181 22 C 6.620948 6.175792 3.877816 2.617460 2.674385 23 C 8.505671 8.401148 6.079050 4.784818 4.870534 24 C 8.805692 8.377611 6.027105 4.829427 4.734181 25 C 10.207647 9.648531 7.301628 6.183459 5.979941 26 C 11.287370 10.867170 8.477627 7.327525 7.201759 27 C 12.582118 12.060223 9.680637 8.578638 8.381664 28 C 12.898043 12.167761 9.858990 8.844917 8.526647 29 C 11.974367 11.100974 8.875801 7.931926 7.532286 30 C 10.607898 9.796110 7.549452 6.561448 6.196411 31 C 14.299088 13.507587 11.220257 10.243111 9.890437 32 H 1.080202 3.134259 4.461994 4.885001 5.445670 33 H 3.149835 1.080281 2.876448 4.058181 4.417579 34 H 5.159943 5.480430 4.171695 2.768435 2.226750 35 H 7.443064 6.928804 6.316726 5.341899 3.790607 36 H 5.964054 4.894532 2.761021 2.186140 2.209844 37 H 9.275509 9.323650 7.023606 5.725050 5.841750 38 H 11.207788 10.977116 8.574179 7.378752 7.371891 39 H 13.433099 12.999446 10.595681 9.473724 9.323095 40 H 12.410254 11.385760 9.264166 8.416730 7.935195 41 H 9.934286 8.985854 6.838303 5.935314 5.485100 42 H 4.143919 2.666089 1.087416 2.175394 2.895821 43 H 3.893047 3.176955 1.093744 2.118358 3.545272 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456650 0.000000 19 C 2.745522 2.359608 1.341825 0.000000 20 C 2.445113 2.738404 2.363622 1.328675 0.000000 21 C 2.636849 3.726715 4.044292 3.615656 2.649893 22 C 3.096318 4.133903 4.643022 4.572939 3.880845 23 C 4.720914 5.567103 6.299816 6.603914 6.139708 24 C 4.842332 5.577558 6.000013 6.180778 5.786185 25 C 6.106186 6.669282 6.902912 7.108089 6.858672 26 C 7.185478 7.738286 8.086006 8.398569 8.166581 27 C 8.395220 8.845956 9.060657 9.374225 9.232118 28 C 8.671341 9.023239 9.011982 9.237267 9.179286 29 C 7.811001 8.135590 7.976603 8.089760 8.045860 30 C 6.495156 6.917358 6.853930 6.941723 6.802549 31 C 10.039982 10.321354 10.227114 10.456826 10.465239 32 H 5.615893 6.274298 6.965787 6.537990 5.694144 33 H 5.520048 6.125471 6.004315 4.883118 3.866453 34 H 1.082884 2.109482 3.402504 3.827955 3.433446 35 H 3.300602 2.195940 1.088186 2.160659 3.330568 36 H 3.478975 4.380944 4.358147 3.684006 2.728035 37 H 5.538272 6.326255 7.149096 7.560664 7.142144 38 H 7.237692 7.865494 8.397085 8.771779 8.476598 39 H 9.261972 9.714834 10.001752 10.371971 10.229828 40 H 8.306291 8.542806 8.202748 8.235072 8.266097 41 H 5.936885 6.332939 6.118641 6.072820 5.935479 42 H 4.305258 5.242190 5.253401 4.230490 2.932727 43 H 4.676234 5.872492 6.281185 5.509595 4.187856 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540215 1.475022 0.000000 26 C 6.096929 4.721633 3.025056 2.507419 1.400788 27 C 7.281518 5.973485 4.408038 3.778604 2.421870 28 C 7.448668 6.305939 5.209624 4.268496 2.793599 29 C 6.486135 5.516514 4.953216 3.763931 2.421398 30 C 5.124807 4.130419 3.771731 2.484810 1.400264 31 C 8.829766 7.726979 6.623918 5.706900 4.232015 32 H 6.321304 7.339927 9.052544 9.476331 10.909268 33 H 4.999049 6.449840 8.782950 8.594975 9.769439 34 H 2.969138 3.077017 4.280073 4.703078 6.054295 35 H 4.841404 5.243142 6.652521 6.263871 6.981083 36 H 1.085548 2.129266 4.483625 3.906538 4.937327 37 H 4.931064 3.482313 1.080016 2.211308 2.944219 38 H 6.291831 4.839860 2.725628 2.734127 2.161297 39 H 8.227158 6.869152 5.071904 4.655411 3.406643 40 H 6.949116 6.155196 5.896384 4.634514 3.406246 41 H 4.466459 3.729729 4.035380 2.673208 2.145417 42 H 2.752655 4.145294 6.481075 6.199356 7.341291 43 H 3.076894 4.101366 6.080545 6.111892 7.380171 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455986 1.438417 2.456758 3.724438 32 H 11.926644 13.249837 13.639908 12.770321 11.392987 33 H 11.046674 12.169629 12.156911 11.016224 9.767027 34 H 6.987789 8.268442 8.716408 7.998863 6.666659 35 H 8.113928 8.972568 8.842492 7.824476 6.827603 36 H 6.255951 7.319316 7.302888 6.216889 4.927171 37 H 2.915013 4.248631 5.283819 5.309241 4.310798 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083499 42 H 8.599468 9.712769 9.737415 8.652892 7.386951 43 H 8.469094 9.680998 9.932965 9.029788 7.719486 31 32 33 34 35 31 C 0.000000 32 H 15.055165 0.000000 33 H 13.448019 4.165316 0.000000 34 H 10.114856 5.563429 6.090500 0.000000 35 H 9.972485 8.010220 6.995515 4.185515 0.000000 36 H 8.621954 6.890954 4.865842 3.979688 5.081211 37 H 6.626590 9.742626 9.760780 4.969239 7.443524 38 H 4.587935 11.772310 11.255366 6.879537 8.490256 39 H 2.672045 14.060921 13.147963 9.054630 9.897621 40 H 2.673183 13.251734 11.202829 8.614110 7.985066 41 H 4.603185 10.767602 8.885550 6.259183 6.130152 42 H 11.044857 5.193442 2.568809 4.792212 6.214307 43 H 11.292370 4.797408 3.536036 4.764024 7.282512 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605413 2.255861 0.000000 39 H 8.318899 4.703389 2.462615 0.000000 40 H 6.540235 6.331022 4.957273 4.297940 0.000000 41 H 4.123427 4.781238 4.293426 4.957438 2.486198 42 H 2.492688 7.489867 8.827328 10.679801 8.921262 43 H 3.226478 6.963458 8.497799 10.548315 9.471235 41 42 43 41 H 0.000000 42 H 6.571101 0.000000 43 H 7.095908 1.782416 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): 0.3255877 0.0636695 0.0617262 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 2864.6321360273 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000014 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 916. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2413 1999. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2147. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3330 3251. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001697 -0.000000413 -0.000000020 2 9 -0.000000646 -0.000002208 0.000000393 3 9 -0.000001844 0.000001325 -0.000000112 4 8 0.000001167 0.000000732 -0.000000203 5 1 0.000001199 0.000000903 -0.000000191 6 7 -0.000000624 0.000002505 -0.000000424 7 7 0.000000683 0.000001821 -0.000000315 8 7 -0.000000046 0.000002094 -0.000000362 9 7 0.000000215 -0.000000155 0.000000001 10 7 -0.000000276 -0.000002101 0.000000355 11 6 0.000000265 0.000001944 -0.000000337 12 6 -0.000000779 0.000002514 -0.000000319 13 6 -0.000000009 0.000002095 -0.000000366 14 6 0.000000176 0.000000973 -0.000000125 15 6 -0.000000539 0.000000383 -0.000000032 16 6 -0.000000205 -0.000000715 0.000000146 17 6 -0.000000890 -0.000001453 0.000000290 18 6 -0.000001915 -0.000001087 0.000000275 19 6 -0.000002070 -0.000000379 0.000000209 20 6 -0.000001594 0.000000455 -0.000000024 21 6 0.000000024 0.000000636 -0.000000110 22 6 0.000000431 0.000000056 -0.000000080 23 6 0.000001627 -0.000000921 0.000000067 24 6 0.000000886 -0.000000688 0.000000103 25 6 0.000000622 -0.000001031 0.000000134 26 6 0.000001369 -0.000001478 0.000000129 27 6 0.000001076 -0.000001989 0.000000175 28 6 0.000000192 -0.000001604 0.000000178 29 6 -0.000000459 -0.000000982 0.000000017 30 6 -0.000000313 -0.000000857 0.000000102 31 6 -0.000000140 -0.000001753 0.000000600 32 1 0.000000667 0.000001765 -0.000000335 33 1 -0.000001388 0.000002865 -0.000000402 34 1 0.000000522 -0.000000843 0.000000107 35 1 -0.000002340 -0.000001785 0.000000417 36 1 -0.000000597 0.000001044 -0.000000136 37 1 0.000002301 -0.000001364 0.000000105 38 1 0.000002088 -0.000001618 0.000000187 39 1 0.000001640 -0.000002137 0.000000324 40 1 -0.000001261 -0.000000911 0.000000247 41 1 -0.000000833 -0.000000447 0.000000125 42 1 -0.000000672 0.000002296 -0.000000342 43 1 0.000000594 0.000002512 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002865 RMS 0.000001105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000055 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= -4.46D-11 DEPred=-3.26D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52126 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-6.61484415D-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: 0.58930 0.41070 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 -0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 0.00000 3.24046 R3 2.53227 0.00000 -0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60752 0.00000 -0.00000 0.00000 -0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 -0.00000 -0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 -0.00000 0.00000 0.00000 2.74779 R13 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0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14124 -0.00000 -0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 -0.00000 -0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.354437D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582856 5.331210 7.264136 2 9 0 -1.125979 7.965004 3.820204 3 9 0 3.877150 9.621361 3.832094 4 8 0 3.100030 5.639928 4.899413 5 1 0 3.275041 5.388969 3.970570 6 7 0 5.296546 7.400545 0.961295 7 7 0 4.416000 5.999727 2.488749 8 7 0 4.967711 7.072028 3.097032 9 7 0 2.037247 7.549111 8.475045 10 7 0 -0.334708 9.377304 15.478919 11 6 0 4.635366 6.244789 1.209155 12 6 0 5.483607 7.895685 2.170864 13 6 0 4.926131 7.189475 4.545752 14 6 0 3.519076 6.945271 5.055739 15 6 0 2.407043 8.020753 4.910699 16 6 0 1.047501 7.532826 4.565267 17 6 0 0.103341 8.392370 4.139250 18 6 0 0.339810 9.824239 4.264396 19 6 0 1.628922 10.191375 4.201996 20 6 0 2.656168 9.361255 4.347064 21 6 0 3.043504 7.598245 6.287089 22 6 0 2.260640 6.935966 7.350809 23 6 0 0.956763 5.544716 8.846185 24 6 0 1.298765 6.773331 9.341065 25 6 0 0.947361 7.316157 10.666790 26 6 0 0.338747 6.517162 11.643214 27 6 0 0.005307 7.042943 12.881139 28 6 0 0.283812 8.385912 13.160686 29 6 0 0.896858 9.192560 12.196406 30 6 0 1.224921 8.656964 10.959939 31 6 0 -0.058810 8.935561 14.445031 32 1 0 4.306255 5.565852 0.436130 33 1 0 5.967385 8.828023 2.423275 34 1 0 0.817125 6.480119 4.671907 35 1 0 -0.478030 10.459534 4.598592 36 1 0 3.666300 8.391666 6.688367 37 1 0 0.375566 4.764133 9.314515 38 1 0 0.130059 5.471798 11.442394 39 1 0 -0.464743 6.421767 13.635164 40 1 0 1.110842 10.231592 12.420648 41 1 0 1.699785 9.271345 10.204287 42 1 0 5.297174 8.175344 4.815682 43 1 0 5.570557 6.422083 4.984044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112272 0.000000 3 F 5.953831 5.270195 0.000000 4 O 2.826489 4.942652 4.194627 0.000000 5 H 3.703296 5.101720 4.277249 0.977936 0.000000 6 N 7.602595 7.052715 3.897203 4.840788 4.145921 7 N 5.592669 6.028981 3.900150 2.769934 1.967386 8 N 5.643798 6.201084 2.868578 2.964409 2.541828 9 N 2.567461 5.643271 5.407075 4.190421 5.146712 10 N 9.355778 11.770571 12.387407 11.734196 12.703512 11 C 6.842167 6.555136 4.342342 4.042415 3.195047 12 C 6.908967 6.812617 2.884154 4.267887 3.794777 13 C 4.692574 6.144582 2.742943 2.420912 2.509732 14 C 3.351292 4.913546 2.964285 1.379840 1.912909 15 C 3.667642 3.697908 2.426222 2.479654 2.926355 16 C 3.523863 2.337929 3.592553 2.812043 3.148289 17 C 4.617854 1.340022 3.980754 4.139315 4.371333 18 C 5.543547 2.408858 3.569429 5.052773 5.326682 19 C 5.744565 3.562579 2.348675 4.833861 5.081965 20 C 5.089457 4.065924 1.350425 3.788189 4.037798 21 C 2.868373 4.858459 3.288612 2.400801 3.209482 22 C 1.744174 4.999328 4.712305 2.897176 3.853339 23 C 1.714776 5.954502 7.091460 4.492179 5.400953 24 C 2.544416 6.146492 6.716257 4.925183 5.887643 25 C 3.990228 7.183000 7.785288 6.380154 7.346530 26 C 4.704319 8.089571 9.119756 7.339828 8.292413 27 C 6.080248 9.177720 10.174705 8.674890 9.634575 28 C 6.766685 9.455648 10.072788 9.149872 10.118664 29 C 6.301421 8.703995 8.889755 8.409594 9.369496 30 C 4.984749 7.548600 7.666197 7.024850 7.983362 31 C 8.200711 10.722303 11.340041 10.581034 11.550204 32 H 7.354838 6.834987 5.306963 4.623999 3.686050 33 H 7.408491 7.280936 2.642582 4.951457 4.633566 34 H 2.937003 2.589581 4.465025 2.443222 2.779179 35 H 6.136129 2.692286 4.500850 6.010125 6.339605 36 H 3.746817 5.601280 3.116875 3.330628 4.068869 37 H 2.446054 6.533580 8.118541 5.261450 6.111884 38 H 4.425858 8.117357 9.443317 7.187461 8.107153 39 H 6.780264 9.957523 11.188818 9.467430 10.414271 40 H 7.129247 9.171065 9.043678 9.033782 9.976902 41 H 4.917604 7.102675 6.743017 6.579480 7.510892 42 H 5.280169 6.503238 2.252749 3.356007 3.545014 43 H 4.721291 6.969844 3.798684 2.592766 2.713642 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191552 6.625314 6.143146 0.000000 10 N 15.696496 14.238040 13.665324 7.617265 0.000000 11 C 1.354388 1.321188 2.087788 7.825895 15.431800 12 C 1.320307 2.198976 1.342515 7.193067 14.599737 13 C 3.609721 2.430431 1.454067 4.890228 12.328713 14 C 4.486774 2.878882 2.439496 3.775194 11.375813 15 C 4.932715 3.739826 3.278184 3.614382 11.002032 16 C 5.573194 4.243713 4.211424 4.033140 11.154389 17 C 6.168671 5.200762 5.147001 4.821845 11.390788 18 C 6.430708 5.864737 5.509526 5.078096 11.243676 19 C 5.634034 5.317229 4.700934 5.040558 11.475519 20 C 4.720107 4.224951 3.485164 4.550511 11.526656 21 C 5.786136 4.343546 3.762438 2.408758 9.953246 22 C 7.089319 5.400162 5.043944 1.299907 8.874804 23 C 9.189631 7.251920 7.174479 2.307117 7.768512 24 C 9.305707 7.567685 7.248333 1.377382 6.864559 25 C 10.635749 8.980245 8.574616 2.458834 5.389677 26 C 11.809468 10.034738 9.735112 3.739936 4.831830 27 C 13.046370 11.337737 10.970645 4.878386 3.509033 28 C 13.225869 11.690129 11.177761 5.072476 2.596079 29 C 12.198209 10.808199 10.191522 4.224920 3.510808 30 C 10.868744 9.434244 8.851317 2.839351 4.834512 31 C 14.589285 13.099455 12.550528 6.477379 1.157662 32 H 2.150017 2.100842 3.128337 8.585212 16.197260 33 H 2.150605 3.226506 2.129980 7.328405 14.507513 34 H 5.889061 4.236610 4.478611 4.134646 11.247751 35 H 7.478842 6.949305 6.586803 5.461141 10.934956 36 H 6.036504 4.890830 4.041386 2.560455 9.708416 37 H 10.047040 8.027633 8.066677 3.349926 7.732122 38 H 11.843398 9.940611 9.777969 4.093624 5.635825 39 H 13.956268 12.175481 11.873779 5.844459 3.485906 40 H 12.524045 11.290499 10.572989 4.860218 3.488903 41 H 10.093041 8.809701 8.125848 2.463788 5.654391 42 H 3.931489 3.305207 2.068721 4.940671 12.118887 43 H 4.149094 2.781706 2.084866 5.093286 12.399512 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617343 1.516419 0.000000 15 C 4.671285 4.121600 2.677688 1.553807 0.000000 16 C 5.078907 5.054094 3.893846 2.587366 1.485176 17 C 5.808340 5.750522 4.987134 3.821164 2.457697 18 C 6.371716 5.878848 5.296743 4.361469 2.818461 19 C 5.794078 4.924864 4.472265 3.852109 2.412328 20 C 4.845210 3.857221 3.147830 2.661543 1.475362 21 C 5.491019 4.794360 2.596851 1.472674 1.574181 22 C 6.620949 6.175793 3.877816 2.617460 2.674385 23 C 8.505672 8.401148 6.079049 4.784818 4.870536 24 C 8.805693 8.377611 6.027104 4.829427 4.734182 25 C 10.207648 9.648531 7.301627 6.183459 5.979942 26 C 11.287370 10.867168 8.477621 7.327524 7.201763 27 C 12.582119 12.060221 9.680633 8.578636 8.381668 28 C 12.898044 12.167761 9.858990 8.844917 8.526649 29 C 11.974368 11.100976 8.875805 7.931927 7.532285 30 C 10.607899 9.796112 7.549456 6.561450 6.196409 31 C 14.299089 13.507587 11.220257 10.243111 9.890439 32 H 1.080202 3.134259 4.461994 4.885001 5.445670 33 H 3.149835 1.080281 2.876448 4.058181 4.417579 34 H 5.159942 5.480429 4.171694 2.768435 2.226750 35 H 7.443062 6.928803 6.316726 5.341899 3.790607 36 H 5.964054 4.894532 2.761021 2.186140 2.209844 37 H 9.275511 9.323651 7.023605 5.725050 5.841753 38 H 11.207787 10.977112 8.574170 7.378748 7.371897 39 H 13.433099 12.999442 10.595674 9.473722 9.323101 40 H 12.410256 11.385764 9.264172 8.416732 7.935192 41 H 9.934288 8.985858 6.838312 5.935317 5.485095 42 H 4.143920 2.666089 1.087416 2.175394 2.895822 43 H 3.893046 3.176955 1.093744 2.118358 3.545272 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456649 0.000000 19 C 2.745523 2.359608 1.341825 0.000000 20 C 2.445112 2.738403 2.363621 1.328675 0.000000 21 C 2.636850 3.726715 4.044292 3.615657 2.649893 22 C 3.096319 4.133904 4.643022 4.572939 3.880845 23 C 4.720919 5.567108 6.299820 6.603917 6.139710 24 C 4.842335 5.577562 6.000016 6.180781 5.786185 25 C 6.106190 6.669286 6.902915 7.108091 6.858672 26 C 7.185488 7.738300 8.086020 8.398578 8.166585 27 C 8.395229 8.845969 9.060670 9.374234 9.232121 28 C 8.671344 9.023243 9.011986 9.237270 9.179287 29 C 7.810999 8.135585 7.976597 8.089755 8.045857 30 C 6.495152 6.917351 6.853922 6.941717 6.802545 31 C 10.039986 10.321359 10.227119 10.456828 10.465240 32 H 5.615892 6.274297 6.965786 6.537991 5.694144 33 H 5.520047 6.125470 6.004314 4.883118 3.866453 34 H 1.082884 2.109482 3.402504 3.827956 3.433446 35 H 3.300602 2.195940 1.088186 2.160659 3.330568 36 H 3.478975 4.380944 4.358146 3.684006 2.728034 37 H 5.538278 6.326261 7.149102 7.560669 7.142147 38 H 7.237708 7.865517 8.397106 8.771793 8.476604 39 H 9.261985 9.714854 10.001771 10.371983 10.229833 40 H 8.306284 8.542794 8.202735 8.235063 8.266092 41 H 5.936874 6.332922 6.118621 6.072806 5.935471 42 H 4.305259 5.242190 5.253402 4.230491 2.932729 43 H 4.676233 5.872492 6.281184 5.509596 4.187856 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540215 1.475022 0.000000 26 C 6.096928 4.721632 3.025057 2.507419 1.400788 27 C 7.281517 5.973485 4.408038 3.778604 2.421870 28 C 7.448668 6.305939 5.209623 4.268496 2.793599 29 C 6.486136 5.516515 4.953215 3.763931 2.421398 30 C 5.124808 4.130420 3.771730 2.484810 1.400264 31 C 8.829766 7.726979 6.623918 5.706901 4.232015 32 H 6.321305 7.339928 9.052546 9.476332 10.909269 33 H 4.999049 6.449840 8.782950 8.594974 9.769438 34 H 2.969138 3.077019 4.280079 4.703082 6.054299 35 H 4.841404 5.243142 6.652526 6.263875 6.981088 36 H 1.085548 2.129266 4.483625 3.906537 4.937327 37 H 4.931065 3.482313 1.080016 2.211307 2.944219 38 H 6.291828 4.839858 2.725629 2.734126 2.161297 39 H 8.227157 6.869151 5.071905 4.655411 3.406643 40 H 6.949118 6.155197 5.896383 4.634514 3.406246 41 H 4.466462 3.729731 4.035379 2.673208 2.145417 42 H 2.752655 4.145295 6.481074 6.199355 7.341290 43 H 3.076895 4.101366 6.080543 6.111891 7.380170 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926645 13.249838 13.639910 12.770322 11.392988 33 H 11.046670 12.169626 12.156910 11.016226 9.767030 34 H 6.987799 8.268452 8.716412 7.998861 6.666656 35 H 8.113946 8.972585 8.842498 7.824469 6.827594 36 H 6.255948 7.319313 7.302888 6.216891 4.927174 37 H 2.915014 4.248632 5.283818 5.309239 4.310796 38 H 1.084743 2.134022 3.386477 3.873060 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874003 40 H 3.872664 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873315 3.395478 2.149288 1.083500 42 H 8.599463 9.712764 9.737414 8.652896 7.386955 43 H 8.469086 9.680991 9.932964 9.029794 7.719493 31 32 33 34 35 31 C 0.000000 32 H 15.055167 0.000000 33 H 13.448018 4.165316 0.000000 34 H 10.114860 5.563428 6.090499 0.000000 35 H 9.972491 8.010219 6.995514 4.185515 0.000000 36 H 8.621954 6.890954 4.865841 3.979688 5.081211 37 H 6.626589 9.742629 9.760781 4.969245 7.443531 38 H 4.587936 11.772311 11.255360 6.879554 8.490283 39 H 2.672046 14.060922 13.147958 9.054643 9.897645 40 H 2.673183 13.251735 11.202833 8.614105 7.985050 41 H 4.603185 10.767603 8.885555 6.259174 6.130130 42 H 11.044856 5.193443 2.568809 4.792212 6.214309 43 H 11.292370 4.797407 3.536036 4.764023 7.282513 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605407 2.255866 0.000000 39 H 8.318895 4.703390 2.462615 0.000000 40 H 6.540240 6.331019 4.957274 4.297940 0.000000 41 H 4.123434 4.781236 4.293426 4.957439 2.486199 42 H 2.492688 7.489866 8.827318 10.679793 8.921269 43 H 3.226480 6.963456 8.497785 10.548305 9.471246 41 42 43 41 H 0.000000 42 H 6.571110 0.000000 43 H 7.095922 1.782416 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): 0.3255875 0.0636695 0.0617262 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 2864.6319507041 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000015 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 418. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3330 3251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 418. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2418 1995. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 4 cycles NFock= 4 Conv=0.22D-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 0.000001690 -0.000000419 -0.000000069 2 9 -0.000000617 -0.000002205 0.000000413 3 9 -0.000001813 0.000001347 -0.000000162 4 8 0.000001169 0.000000695 -0.000000215 5 1 0.000001209 0.000000915 -0.000000177 6 7 -0.000000561 0.000002392 -0.000000306 7 7 0.000000538 0.000001695 -0.000000269 8 7 -0.000000095 0.000002138 -0.000000291 9 7 0.000000225 -0.000000086 0.000000053 10 7 -0.000000273 -0.000002095 0.000000393 11 6 0.000000383 0.000002151 -0.000000428 12 6 -0.000000796 0.000002532 -0.000000557 13 6 0.000000010 0.000002041 -0.000000281 14 6 0.000000171 0.000000943 -0.000000208 15 6 -0.000000565 0.000000323 0.000000110 16 6 -0.000000240 -0.000000686 0.000000137 17 6 -0.000000843 -0.000001452 0.000000265 18 6 -0.000001982 -0.000001000 0.000000292 19 6 -0.000002203 -0.000000450 0.000000236 20 6 -0.000001470 0.000000494 -0.000000056 21 6 -0.000000103 0.000000712 -0.000000227 22 6 0.000000510 -0.000000041 -0.000000025 23 6 0.000001706 -0.000000978 0.000000077 24 6 0.000000839 -0.000000675 0.000000032 25 6 0.000000638 -0.000000999 0.000000110 26 6 0.000001265 -0.000001490 0.000000216 27 6 0.000001081 -0.000001765 0.000000229 28 6 0.000000173 -0.000001540 0.000000276 29 6 -0.000000506 -0.000001130 0.000000235 30 6 -0.000000253 -0.000000782 0.000000194 31 6 -0.000000033 -0.000001916 0.000000197 32 1 0.000000665 0.000001774 -0.000000270 33 1 -0.000001396 0.000002856 -0.000000380 34 1 0.000000526 -0.000000869 0.000000126 35 1 -0.000002283 -0.000001813 0.000000415 36 1 -0.000000592 0.000001047 -0.000000132 37 1 0.000002292 -0.000001349 0.000000084 38 1 0.000002014 -0.000001597 0.000000144 39 1 0.000001605 -0.000002105 0.000000243 40 1 -0.000001214 -0.000000980 0.000000229 41 1 -0.000000802 -0.000000469 0.000000131 42 1 -0.000000673 0.000002326 -0.000000352 43 1 0.000000605 0.000002512 -0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002856 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 0.000000136 RMS 0.000000039 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= 3.05D-11 DEPred=-1.35D-11 R=-2.25D+00 Trust test=-2.25D+00 RLast= 3.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52126 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-3.12827500D-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= 2.24700260D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 -0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60287 -0.00000 0.00000 0.00000 0.00000 2.60287 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 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2.58511 R35 2.04093 -0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 -0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 -0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 -0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 -0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10533 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0.00001 1.19652 D23 2.27397 0.00000 0.00000 0.00001 0.00001 2.27398 D24 0.12417 0.00000 0.00000 0.00001 0.00001 0.12418 D25 -1.95424 0.00000 0.00000 0.00001 0.00001 -1.95422 D26 -0.00626 -0.00000 0.00000 -0.00000 -0.00000 -0.00626 D27 -3.13653 -0.00000 0.00000 -0.00000 -0.00000 -3.13653 D28 -0.00356 0.00000 0.00000 0.00000 0.00000 -0.00356 D29 -3.13754 0.00000 0.00000 -0.00000 -0.00000 -3.13754 D30 1.19151 0.00000 0.00000 -0.00000 -0.00000 1.19150 D31 -1.32025 -0.00000 0.00000 -0.00001 -0.00001 -1.32025 D32 -2.62308 0.00000 0.00000 -0.00000 -0.00000 -2.62308 D33 -2.98485 0.00000 0.00000 -0.00000 -0.00000 -2.98486 D34 0.78658 -0.00000 0.00000 -0.00001 -0.00001 0.78657 D35 -0.51625 0.00000 0.00000 -0.00000 -0.00000 -0.51626 D36 -0.88074 0.00000 0.00000 -0.00000 -0.00000 -0.88075 D37 2.89069 -0.00000 0.00000 -0.00001 -0.00001 2.89068 D38 1.58786 -0.00000 0.00000 -0.00001 -0.00001 1.58785 D39 -0.04510 0.00000 0.00000 0.00000 0.00000 -0.04509 D40 -2.56303 0.00000 0.00000 0.00000 0.00000 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-0.00599 D96 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12768 0.00000 0.00000 0.00000 0.00000 3.12769 D100 -0.00898 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14006 D103 3.13533 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00337 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.559799D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582875 5.331205 7.264140 2 9 0 -1.125990 7.964984 3.820229 3 9 0 3.877128 9.621360 3.832067 4 8 0 3.100041 5.639929 4.899414 5 1 0 3.275049 5.388970 3.970571 6 7 0 5.296556 7.400544 0.961292 7 7 0 4.416001 5.999734 2.488748 8 7 0 4.967714 7.072036 3.097029 9 7 0 2.037249 7.549113 8.475042 10 7 0 -0.334711 9.377309 15.478914 11 6 0 4.635371 6.244792 1.209154 12 6 0 5.483615 7.895688 2.170859 13 6 0 4.926131 7.189489 4.545749 14 6 0 3.519079 6.945275 5.055737 15 6 0 2.407039 8.020750 4.910698 16 6 0 1.047498 7.532816 4.565275 17 6 0 0.103330 8.392355 4.139267 18 6 0 0.339792 9.824226 4.264413 19 6 0 1.628903 10.191364 4.202001 20 6 0 2.656155 9.361252 4.347057 21 6 0 3.043506 7.598249 6.287087 22 6 0 2.260647 6.935966 7.350809 23 6 0 0.956778 5.544712 8.846187 24 6 0 1.298770 6.773331 9.341064 25 6 0 0.947362 7.316158 10.666787 26 6 0 0.338704 6.517177 11.643195 27 6 0 0.005263 7.042959 12.881119 28 6 0 0.283811 8.385915 13.160683 29 6 0 0.896899 9.192550 12.196419 30 6 0 1.224963 8.656953 10.959952 31 6 0 -0.058812 8.935565 14.445026 32 1 0 4.306260 5.565853 0.436131 33 1 0 5.967396 8.828024 2.423269 34 1 0 0.817128 6.480108 4.671915 35 1 0 -0.478047 10.459517 4.598618 36 1 0 3.666299 8.391673 6.688364 37 1 0 0.375590 4.764123 9.314519 38 1 0 0.129978 5.471822 11.442362 39 1 0 -0.464822 6.421792 13.635131 40 1 0 1.110916 10.231573 12.420672 41 1 0 1.699860 9.271324 10.204313 42 1 0 5.297164 8.175363 4.815674 43 1 0 5.570565 6.422105 4.984045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112265 0.000000 3 F 5.953835 5.270191 0.000000 4 O 2.826487 4.942657 4.194626 0.000000 5 H 3.703294 5.101725 4.277243 0.977936 0.000000 6 N 7.602597 7.052745 3.897197 4.840790 4.145923 7 N 5.592664 6.028989 3.900136 2.769931 1.967384 8 N 5.643796 6.201097 2.868573 2.964409 2.541830 9 N 2.567461 5.643254 5.407087 4.190421 5.146711 10 N 9.355780 11.770544 12.387421 11.734196 12.703511 11 C 6.842165 6.555155 4.342329 4.042415 3.195048 12 C 6.908969 6.812643 2.884156 4.267890 3.794780 13 C 4.692572 6.144587 2.742945 2.420913 2.509735 14 C 3.351291 4.913548 2.964287 1.379840 1.912909 15 C 3.667640 3.697909 2.426223 2.479655 2.926354 16 C 3.523860 2.337929 3.592550 2.812047 3.148291 17 C 4.617849 1.340022 3.980751 4.139318 4.371337 18 C 5.543542 2.408859 3.569429 5.052776 5.326686 19 C 5.744559 3.562577 2.348675 4.833860 5.081964 20 C 5.089457 4.065924 1.350424 3.788189 4.037796 21 C 2.868373 4.858455 3.288621 2.400802 3.209482 22 C 1.744174 4.999318 4.712314 2.897176 3.853339 23 C 1.714776 5.954485 7.091467 4.492177 5.400951 24 C 2.544417 6.146471 6.716267 4.925183 5.887642 25 C 3.990229 7.182974 7.785300 6.380154 7.346529 26 C 4.704319 8.089516 9.119766 7.339832 8.292415 27 C 6.080248 9.177668 10.174716 8.674892 9.634576 28 C 6.766686 9.455622 10.072801 9.149872 10.118663 29 C 6.301423 8.703996 8.889771 8.409592 9.369493 30 C 4.984750 7.548606 7.666213 7.024847 7.983359 31 C 8.200712 10.722276 11.340055 10.581034 11.550203 32 H 7.354835 6.835005 5.306946 4.623997 3.686048 33 H 7.408495 7.280966 2.642596 4.951461 4.633570 34 H 2.937001 2.589582 4.465021 2.443225 2.779180 35 H 6.136121 2.692288 4.500850 6.010126 6.339607 36 H 3.746817 5.601276 3.116892 3.330628 4.068869 37 H 2.446053 6.533565 8.118547 5.261447 6.111881 38 H 4.425858 8.117278 9.443325 7.187468 8.107157 39 H 6.780264 9.957454 11.188826 9.467434 10.414273 40 H 7.129248 9.171085 9.043696 9.033778 9.976898 41 H 4.917605 7.102709 6.743036 6.579475 7.510887 42 H 5.280167 6.503236 2.252753 3.356008 3.545015 43 H 4.721289 6.969849 3.798686 2.592769 2.713649 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191557 6.625311 6.143147 0.000000 10 N 15.696500 14.238036 13.665323 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825895 15.431800 12 C 1.320307 2.198975 1.342515 7.193072 14.599741 13 C 3.609721 2.430432 1.454067 4.890227 12.328712 14 C 4.486777 2.878879 2.439497 3.775195 11.375813 15 C 4.932724 3.739822 3.278186 3.614379 11.002029 16 C 5.573211 4.243714 4.211431 4.033132 11.154380 17 C 6.168697 5.200767 5.147012 4.821830 11.390769 18 C 6.430735 5.864742 5.509537 5.078081 11.243653 19 C 5.634053 5.317228 4.700940 5.040548 11.475506 20 C 4.720116 4.224946 3.485166 4.550511 11.526655 21 C 5.786140 4.343543 3.762439 2.408758 9.953245 22 C 7.089323 5.400158 5.043943 1.299907 8.874803 23 C 9.189633 7.251916 7.174478 2.307117 7.768514 24 C 9.305711 7.567681 7.248333 1.377382 6.864559 25 C 10.635753 8.980242 8.574617 2.458834 5.389677 26 C 11.809475 10.034739 9.735119 3.739938 4.831830 27 C 13.046376 11.337737 10.970650 4.878388 3.509033 28 C 13.225872 11.690125 11.177761 5.072475 2.596079 29 C 12.198210 10.808192 10.191516 4.224917 3.510808 30 C 10.868746 9.434237 8.851311 2.839348 4.834512 31 C 14.589289 13.099451 12.550527 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585210 16.197257 33 H 2.150605 3.226506 2.129979 7.328412 14.507520 34 H 5.889075 4.236609 4.478617 4.134640 11.247744 35 H 7.478870 6.949310 6.586813 5.461119 10.934924 36 H 6.036508 4.890827 4.041386 2.560456 9.708416 37 H 10.047041 8.027628 8.066675 3.349925 7.732126 38 H 11.843408 9.940617 9.777982 4.093629 5.635824 39 H 13.956276 12.175484 11.873788 5.844461 3.485906 40 H 12.524045 11.290490 10.572979 4.860214 3.488904 41 H 10.093041 8.809691 8.125836 2.463781 5.654391 42 H 3.931489 3.305207 2.068721 4.940670 12.118886 43 H 4.149092 2.781712 2.084866 5.093283 12.399508 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066077 3.617348 1.516418 0.000000 15 C 4.671287 4.121611 2.677687 1.553807 0.000000 16 C 5.078916 5.054111 3.893848 2.587367 1.485177 17 C 5.808355 5.750546 4.987137 3.821165 2.457697 18 C 6.371731 5.878872 5.296744 4.361470 2.818461 19 C 5.794085 4.924883 4.472263 3.852107 2.412326 20 C 4.845210 3.857233 3.147829 2.661542 1.475363 21 C 5.491019 4.794365 2.596849 1.472674 1.574180 22 C 6.620949 6.175797 3.877814 2.617459 2.674384 23 C 8.505670 8.401151 6.079048 4.784817 4.870533 24 C 8.805692 8.377615 6.027104 4.829427 4.734179 25 C 10.207647 9.648535 7.301627 6.183459 5.979939 26 C 11.287372 10.867177 8.477632 7.327528 7.201754 27 C 12.582120 12.060230 9.680641 8.578639 8.381659 28 C 12.898043 12.167765 9.858989 8.844917 8.526646 29 C 11.974366 11.100975 8.875794 7.931924 7.532288 30 C 10.607897 9.796111 7.549444 6.561446 6.196413 31 C 14.299088 13.507591 11.220256 10.243111 9.890436 32 H 1.080202 3.134259 4.461994 4.884999 5.445669 33 H 3.149835 1.080281 2.876447 4.058188 4.417593 34 H 5.159948 5.480442 4.171696 2.768436 2.226750 35 H 7.443079 6.928827 6.316725 5.341897 3.790607 36 H 5.964054 4.894536 2.761019 2.186141 2.209845 37 H 9.275509 9.323652 7.023603 5.725048 5.841750 38 H 11.207791 10.977126 8.574190 7.378756 7.371884 39 H 13.433101 12.999454 10.595688 9.473727 9.323089 40 H 12.410252 11.385759 9.264155 8.416726 7.935199 41 H 9.934284 8.985853 6.838290 5.935309 5.485106 42 H 4.143919 2.666088 1.087416 2.175393 2.895817 43 H 3.893049 3.176951 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636848 3.726711 4.044287 3.615651 2.649894 22 C 3.096314 4.133895 4.643014 4.572933 3.880846 23 C 4.720911 5.567095 6.299808 6.603908 6.139709 24 C 4.842325 5.577545 5.999999 6.180769 5.786184 25 C 6.106179 6.669266 6.902894 7.108078 6.858671 26 C 7.185462 7.738258 8.085976 8.398550 8.166576 27 C 8.395206 8.845929 9.060628 9.374207 9.232113 28 C 8.671334 9.023223 9.011964 9.237256 9.179286 29 C 7.811003 8.135586 7.976597 8.089757 8.045863 30 C 6.495158 6.917356 6.853926 6.941721 6.802553 31 C 10.039976 10.321339 10.227096 10.456815 10.465239 32 H 5.615898 6.274310 6.965799 6.537995 5.694142 33 H 5.520068 6.125498 6.004344 4.883145 3.866472 34 H 1.082884 2.109482 3.402505 3.827953 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380941 4.358141 3.684002 2.728038 37 H 5.538271 6.326250 7.149091 7.560660 7.142146 38 H 7.237670 7.865457 8.397047 8.771754 8.476590 39 H 9.261954 9.714801 10.001716 10.371948 10.229821 40 H 8.306298 8.542811 8.202752 8.235076 8.266104 41 H 5.936896 6.332951 6.118652 6.072829 5.935489 42 H 4.305256 5.242188 5.253397 4.230485 2.932723 43 H 4.676236 5.872495 6.281185 5.509592 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540215 1.475023 0.000000 26 C 6.096931 4.721634 3.025055 2.507419 1.400788 27 C 7.281519 5.973486 4.408038 3.778604 2.421870 28 C 7.448668 6.305939 5.209625 4.268496 2.793599 29 C 6.486133 5.516513 4.953218 3.763931 2.421398 30 C 5.124805 4.130418 3.771733 2.484810 1.400264 31 C 8.829765 7.726979 6.623920 5.706901 4.232016 32 H 6.321303 7.339926 9.052542 9.476330 10.909267 33 H 4.999057 6.449846 8.782955 8.594982 9.769445 34 H 2.969138 3.077016 4.280072 4.703074 6.054291 35 H 4.841396 5.243130 6.652509 6.263851 6.981058 36 H 1.085548 2.129266 4.483625 3.906538 4.937327 37 H 4.931064 3.482312 1.080016 2.211308 2.944220 38 H 6.291835 4.839863 2.725625 2.734127 2.161297 39 H 8.227160 6.869153 5.071903 4.655411 3.406643 40 H 6.949112 6.155195 5.896386 4.634514 3.406246 41 H 4.466455 3.729727 4.035383 2.673208 2.145416 42 H 2.752652 4.145293 6.481073 6.199355 7.341290 43 H 3.076891 4.101363 6.080542 6.111890 7.380169 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926643 13.249836 13.639907 12.770319 11.392985 33 H 11.046684 12.169639 12.156917 11.016227 9.767031 34 H 6.987776 8.268431 8.716405 7.998867 6.666663 35 H 8.113888 8.972529 8.842465 7.824465 6.827595 36 H 6.255955 7.319319 7.302888 6.216884 4.927166 37 H 2.915011 4.248631 5.283822 5.309245 4.310801 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874003 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083499 42 H 8.599474 9.712773 9.737413 8.652884 7.386942 43 H 8.469102 9.681003 9.932961 9.029776 7.719473 31 32 33 34 35 31 C 0.000000 32 H 15.055164 0.000000 33 H 13.448025 4.165316 0.000000 34 H 10.114853 5.563432 6.090515 0.000000 35 H 9.972459 8.010234 6.995545 4.185516 0.000000 36 H 8.621953 6.890953 4.865848 3.979689 5.081202 37 H 6.626593 9.742624 9.760785 4.969239 7.443516 38 H 4.587935 11.772311 11.255379 6.879518 8.490207 39 H 2.672046 14.060920 13.147974 9.054615 9.897573 40 H 2.673183 13.251732 11.202830 8.614119 7.985067 41 H 4.603185 10.767600 8.885551 6.259196 6.130162 42 H 11.044855 5.193441 2.568808 4.792211 6.214301 43 H 11.292366 4.797412 3.536028 4.764027 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605421 2.255854 0.000000 39 H 8.318904 4.703387 2.462614 0.000000 40 H 6.540227 6.331027 4.957273 4.297940 0.000000 41 H 4.123417 4.781243 4.293426 4.957438 2.486199 42 H 2.492685 7.489864 8.827340 10.679809 8.921248 43 H 3.226473 6.963453 8.497816 10.548326 9.471216 41 42 43 41 H 0.000000 42 H 6.571085 0.000000 43 H 7.095886 1.782416 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): 0.3255876 0.0636695 0.0617262 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 2864.6321561690 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000037 -0.000030 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 575. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2102 373. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 575. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2418 1995. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 3 cycles NFock= 3 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 0.000001675 -0.000000369 0.000000023 2 9 -0.000000689 -0.000002218 0.000000368 3 9 -0.000001891 0.000001303 -0.000000057 4 8 0.000001103 0.000000800 -0.000000145 5 1 0.000001250 0.000000891 -0.000000252 6 7 -0.000000590 0.000002609 -0.000000557 7 7 0.000000756 0.000002083 -0.000000327 8 7 -0.000000115 0.000002066 -0.000000522 9 7 0.000000210 -0.000000222 0.000000054 10 7 -0.000000250 -0.000002078 0.000000388 11 6 0.000000178 0.000001592 -0.000000182 12 6 -0.000000769 0.000002510 0.000000076 13 6 0.000000081 0.000002074 -0.000000541 14 6 0.000000259 0.000001001 -0.000000247 15 6 -0.000000551 0.000000416 -0.000000164 16 6 -0.000000103 -0.000000762 0.000000203 17 6 -0.000000963 -0.000001435 0.000000314 18 6 -0.000001788 -0.000001252 0.000000255 19 6 -0.000001830 -0.000000327 0.000000152 20 6 -0.000001781 0.000000492 -0.000000026 21 6 -0.000000060 0.000000618 0.000000007 22 6 0.000000477 0.000000063 -0.000000121 23 6 0.000001649 -0.000000856 0.000000095 24 6 0.000000828 -0.000000763 0.000000158 25 6 0.000000652 -0.000001040 0.000000141 26 6 0.000001366 -0.000001419 0.000000162 27 6 0.000001150 -0.000001714 0.000000251 28 6 0.000000155 -0.000001561 0.000000306 29 6 -0.000000568 -0.000001132 0.000000200 30 6 -0.000000330 -0.000000850 0.000000154 31 6 -0.000000066 -0.000001960 0.000000168 32 1 0.000000675 0.000001757 -0.000000437 33 1 -0.000001407 0.000002897 -0.000000452 34 1 0.000000507 -0.000000861 0.000000109 35 1 -0.000002427 -0.000001708 0.000000454 36 1 -0.000000580 0.000001100 -0.000000134 37 1 0.000002272 -0.000001365 0.000000118 38 1 0.000002070 -0.000001644 0.000000175 39 1 0.000001659 -0.000002137 0.000000265 40 1 -0.000001260 -0.000000946 0.000000207 41 1 -0.000000849 -0.000000434 0.000000115 42 1 -0.000000659 0.000002262 -0.000000333 43 1 0.000000558 0.000002521 -0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002897 RMS 0.000001108 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 0.000000068 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= 8.64D-12 DEPred=-1.56D-11 R=-5.54D-01 Trust test=-5.54D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-7.82039462D-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= 2.24700275D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60287 0.00000 0.00000 0.00000 0.00000 2.60287 R15 2.18766 0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 -0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 -0.00000 0.00000 -0.00000 -0.00000 2.58510 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 -0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 -0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A7 2.27677 -0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90258 0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 -0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 -0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 -0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 -0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 -0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10532 0.00000 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0.00000 -0.00000 -0.00000 -0.19238 D60 -2.54930 0.00000 0.00000 -0.00000 -0.00000 -2.54931 D61 2.32753 0.00000 0.00000 0.00000 0.00000 2.32753 D62 -0.02939 0.00000 0.00000 0.00000 0.00000 -0.02939 D63 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D64 -0.20508 0.00000 0.00000 -0.00000 -0.00000 -0.20508 D65 -0.01840 0.00000 0.00000 -0.00000 -0.00000 -0.01840 D66 2.92186 0.00000 0.00000 -0.00000 -0.00000 2.92185 D67 -2.82269 0.00000 0.00000 -0.00000 -0.00000 -2.82269 D68 0.53623 0.00000 0.00000 -0.00000 -0.00000 0.53623 D69 0.51590 -0.00000 0.00000 -0.00000 -0.00000 0.51590 D70 -2.40836 -0.00000 0.00000 -0.00000 -0.00000 -2.40837 D71 -0.28212 -0.00000 0.00000 -0.00000 -0.00000 -0.28212 D72 2.62557 0.00000 0.00000 0.00000 0.00000 2.62558 D73 2.72193 0.00000 0.00000 0.00001 0.00001 2.72194 D74 -0.25477 0.00000 0.00000 0.00000 0.00000 -0.25476 D75 -0.14304 0.00000 0.00000 -0.00001 -0.00001 -0.14304 D76 2.98585 -0.00000 0.00000 -0.00001 -0.00001 2.98584 D77 1.17346 0.00000 0.00000 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-0.00600 D96 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14050 D99 3.12769 -0.00000 0.00000 -0.00001 -0.00001 3.12768 D100 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00898 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14006 -0.00000 0.00000 0.00000 0.00000 -3.14006 D103 3.13534 -0.00000 0.00000 -0.00000 -0.00000 3.13533 D104 -0.00337 -0.00000 0.00000 -0.00000 -0.00000 -0.00337 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 -0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.552028D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582844 5.331217 7.264131 2 9 0 -1.125977 7.965018 3.820196 3 9 0 3.877157 9.621361 3.832095 4 8 0 3.100022 5.639931 4.899413 5 1 0 3.275038 5.388969 3.970571 6 7 0 5.296548 7.400536 0.961298 7 7 0 4.416005 5.999718 2.488754 8 7 0 4.967713 7.072022 3.097035 9 7 0 2.037244 7.549113 8.475045 10 7 0 -0.334700 9.377294 15.478926 11 6 0 4.635372 6.244778 1.209159 12 6 0 5.483607 7.895679 2.170866 13 6 0 4.926129 7.189472 4.545754 14 6 0 3.519073 6.945273 5.055739 15 6 0 2.407042 8.020758 4.910697 16 6 0 1.047500 7.532835 4.565264 17 6 0 0.103343 8.392381 4.139244 18 6 0 0.339816 9.824249 4.264388 19 6 0 1.628930 10.191381 4.201990 20 6 0 2.656173 9.361258 4.347062 21 6 0 3.043500 7.598248 6.287088 22 6 0 2.260634 6.935970 7.350807 23 6 0 0.956752 5.544722 8.846181 24 6 0 1.298760 6.773334 9.341063 25 6 0 0.947360 7.316157 10.666790 26 6 0 0.338770 6.517154 11.643223 27 6 0 0.005332 7.042932 12.881149 28 6 0 0.283815 8.385906 13.160690 29 6 0 0.896836 9.192564 12.196402 30 6 0 1.224897 8.656970 10.959933 31 6 0 -0.058805 8.935553 14.445036 32 1 0 4.306265 5.565838 0.436135 33 1 0 5.967382 8.828018 2.423276 34 1 0 0.817120 6.480129 4.671905 35 1 0 -0.478023 10.459547 4.598581 36 1 0 3.666298 8.391668 6.688367 37 1 0 0.375551 4.764140 9.314509 38 1 0 0.130102 5.471784 11.442408 39 1 0 -0.464698 6.421748 13.635181 40 1 0 1.110803 10.231600 12.420638 41 1 0 1.699743 9.271358 10.204275 42 1 0 5.297175 8.175340 4.815684 43 1 0 5.570552 6.422078 4.984049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112271 0.000000 3 F 5.953829 5.270196 0.000000 4 O 2.826487 4.942652 4.194626 0.000000 5 H 3.703295 5.101723 4.277250 0.977936 0.000000 6 N 7.602591 7.052714 3.897205 4.840785 4.145917 7 N 5.592667 6.028989 3.900156 2.769934 1.967385 8 N 5.643795 6.201085 2.868580 2.964408 2.541826 9 N 2.567461 5.643276 5.407076 4.190420 5.146711 10 N 9.355777 11.770583 12.387412 11.734193 12.703510 11 C 6.842164 6.555141 4.342349 4.042413 3.195045 12 C 6.908963 6.812613 2.884153 4.267885 3.794774 13 C 4.692573 6.144583 2.742943 2.420912 2.509730 14 C 3.351291 4.913546 2.964283 1.379839 1.912909 15 C 3.667640 3.697908 2.426221 2.479654 2.926357 16 C 3.523861 2.337929 3.592553 2.812043 3.148292 17 C 4.617853 1.340022 3.980754 4.139314 4.371337 18 C 5.543547 2.408858 3.569429 5.052772 5.326685 19 C 5.744565 3.562580 2.348674 4.833860 5.081967 20 C 5.089456 4.065924 1.350425 3.788188 4.037799 21 C 2.868373 4.858459 3.288611 2.400801 3.209482 22 C 1.744174 4.999329 4.712304 2.897175 3.853339 23 C 1.714776 5.954505 7.091460 4.492177 5.400951 24 C 2.544416 6.146498 6.716258 4.925181 5.887642 25 C 3.990228 7.183008 7.785290 6.380152 7.346529 26 C 4.704318 8.089595 9.119759 7.339823 8.292409 27 C 6.080247 9.177744 10.174709 8.674885 9.634571 28 C 6.766684 9.455659 10.072792 9.149869 10.118662 29 C 6.301421 8.703992 8.889759 8.409595 9.369497 30 C 4.984748 7.548594 7.666199 7.024851 7.983363 31 C 8.200710 10.722314 11.340046 10.581032 11.550202 32 H 7.354835 6.834997 5.306971 4.623998 3.686048 33 H 7.408487 7.280927 2.642575 4.951455 4.633562 34 H 2.937000 2.589581 4.465025 2.443222 2.779184 35 H 6.136131 2.692286 4.500850 6.010125 6.339608 36 H 3.746818 5.601280 3.116873 3.330628 4.068869 37 H 2.446055 6.533582 8.118541 5.261448 6.111883 38 H 4.425857 8.117393 9.443319 7.187453 8.107146 39 H 6.780263 9.957556 11.188821 9.467424 10.414266 40 H 7.129246 9.171052 9.043682 9.033784 9.976905 41 H 4.917603 7.102654 6.743019 6.579483 7.510896 42 H 5.280169 6.503239 2.252748 3.356007 3.545012 43 H 4.721289 6.969844 3.798683 2.592766 2.713639 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191552 6.625315 6.143146 0.000000 10 N 15.696498 14.238040 13.665323 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431802 12 C 1.320307 2.198976 1.342515 7.193065 14.599738 13 C 3.609721 2.430430 1.454067 4.890227 12.328711 14 C 4.486773 2.878884 2.439496 3.775194 11.375813 15 C 4.932715 3.739832 3.278186 3.614384 11.002036 16 C 5.573193 4.243720 4.211426 4.033143 11.154395 17 C 6.168669 5.200770 5.147003 4.821850 11.390799 18 C 6.430706 5.864745 5.509527 5.078103 11.243691 19 C 5.634033 5.317237 4.700935 5.040565 11.475533 20 C 4.720107 4.224958 3.485166 4.550515 11.526664 21 C 5.786135 4.343549 3.762439 2.408758 9.953246 22 C 7.089318 5.400162 5.043943 1.299907 8.874803 23 C 9.189627 7.251919 7.174477 2.307117 7.768511 24 C 9.305706 7.567684 7.248332 1.377382 6.864558 25 C 10.635748 8.980245 8.574615 2.458835 5.389676 26 C 11.809464 10.034734 9.735107 3.739934 4.831830 27 C 13.046367 11.337734 10.970640 4.878385 3.509033 28 C 13.225869 11.690129 11.177761 5.072476 2.596079 29 C 12.198213 10.808203 10.191526 4.224921 3.510807 30 C 10.868748 9.434248 8.851321 2.839353 4.834512 31 C 14.589286 13.099455 12.550527 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585214 16.197262 33 H 2.150605 3.226506 2.129980 7.328403 14.507513 34 H 5.889060 4.236616 4.478613 4.134647 11.247753 35 H 7.478840 6.949313 6.586805 5.461150 10.934977 36 H 6.036504 4.890832 4.041387 2.560455 9.708417 37 H 10.047036 8.027631 8.066675 3.349926 7.732119 38 H 11.843391 9.940603 9.777959 4.093621 5.635825 39 H 13.956264 12.175476 11.873772 5.844457 3.485906 40 H 12.524052 11.290506 10.572997 4.860220 3.488902 41 H 10.093047 8.809709 8.125857 2.463792 5.654390 42 H 3.931490 3.305207 2.068721 4.940671 12.118887 43 H 4.149094 2.781702 2.084865 5.093282 12.399505 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479921 2.539607 0.000000 14 C 4.066078 3.617341 1.516419 0.000000 15 C 4.671289 4.121598 2.677689 1.553808 0.000000 16 C 5.078912 5.054091 3.893847 2.587366 1.485176 17 C 5.808346 5.750518 4.987134 3.821164 2.457696 18 C 6.371722 5.878843 5.296743 4.361469 2.818460 19 C 5.794084 4.924860 4.472265 3.852109 2.412329 20 C 4.845215 3.857218 3.147831 2.661542 1.475362 21 C 5.491020 4.794358 2.596851 1.472674 1.574181 22 C 6.620949 6.175790 3.877815 2.617459 2.674386 23 C 8.505670 8.401145 6.079048 4.784817 4.870537 24 C 8.805692 8.377609 6.027103 4.829426 4.734185 25 C 10.207648 9.648529 7.301626 6.183459 5.979946 26 C 11.287367 10.867162 8.477613 7.327520 7.201769 27 C 12.582116 12.060217 9.680626 8.578633 8.381674 28 C 12.898045 12.167761 9.858988 8.844917 8.526653 29 C 11.974372 11.100980 8.875809 7.931930 7.532287 30 C 10.607903 9.796116 7.549461 6.561453 6.196410 31 C 14.299090 13.507587 11.220256 10.243111 9.890443 32 H 1.080202 3.134259 4.461994 4.885002 5.445675 33 H 3.149835 1.080281 2.876449 4.058179 4.417573 34 H 5.159946 5.480427 4.171695 2.768436 2.226749 35 H 7.443068 6.928798 6.316727 5.341899 3.790608 36 H 5.964056 4.894531 2.761022 2.186140 2.209844 37 H 9.275509 9.323648 7.023604 5.725050 5.841753 38 H 11.207781 10.977102 8.574156 7.378742 7.371904 39 H 13.433095 12.999436 10.595664 9.473718 9.323108 40 H 12.410262 11.385771 9.264181 8.416737 7.935193 41 H 9.934294 8.985865 6.838323 5.935323 5.485093 42 H 4.143920 2.666089 1.087415 2.175394 2.895823 43 H 3.893044 3.176958 1.093744 2.118358 3.545272 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456649 0.000000 19 C 2.745524 2.359609 1.341825 0.000000 20 C 2.445112 2.738403 2.363621 1.328675 0.000000 21 C 2.636850 3.726715 4.044293 3.615658 2.649893 22 C 3.096319 4.133905 4.643025 4.572942 3.880846 23 C 4.720920 5.567111 6.299825 6.603921 6.139711 24 C 4.842338 5.577567 6.000024 6.180787 5.786188 25 C 6.106194 6.669294 6.902926 7.108101 6.858677 26 C 7.185500 7.738320 8.086043 8.398595 8.166594 27 C 8.395241 8.845989 9.060694 9.374252 9.232131 28 C 8.671349 9.023253 9.012001 9.237282 9.179294 29 C 7.810997 8.135583 7.976600 8.089760 8.045860 30 C 6.495148 6.917347 6.853921 6.941719 6.802547 31 C 10.039991 10.321369 10.227134 10.456842 10.465248 32 H 5.615899 6.274305 6.965795 6.537999 5.694152 33 H 5.520041 6.125461 6.004304 4.883108 3.866446 34 H 1.082884 2.109482 3.402504 3.827957 3.433446 35 H 3.300602 2.195940 1.088186 2.160659 3.330568 36 H 3.478974 4.380944 4.358147 3.684007 2.728034 37 H 5.538278 6.326262 7.149105 7.560672 7.142147 38 H 7.237725 7.865545 8.397136 8.771814 8.476614 39 H 9.262001 9.714879 10.001801 10.372006 10.229844 40 H 8.306278 8.542786 8.202730 8.235062 8.266094 41 H 5.936862 6.332905 6.118607 6.072798 5.935468 42 H 4.305259 5.242191 5.253402 4.230492 2.932729 43 H 4.676233 5.872492 6.281184 5.509596 4.187856 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540214 1.475022 0.000000 26 C 6.096926 4.721631 3.025057 2.507418 1.400788 27 C 7.281516 5.973484 4.408038 3.778603 2.421869 28 C 7.448669 6.305939 5.209622 4.268495 2.793598 29 C 6.486139 5.516516 4.953213 3.763931 2.421398 30 C 5.124811 4.130422 3.771729 2.484810 1.400264 31 C 8.829767 7.726979 6.623916 5.706900 4.232015 32 H 6.321307 7.339929 9.052544 9.476332 10.909270 33 H 4.999047 6.449837 8.782947 8.594972 9.769436 34 H 2.969138 3.077018 4.280077 4.703083 6.054301 35 H 4.841406 5.243147 6.652533 6.263886 6.981102 36 H 1.085548 2.129266 4.483625 3.906538 4.937327 37 H 4.931065 3.482314 1.080016 2.211307 2.944218 38 H 6.291825 4.839855 2.725631 2.734125 2.161297 39 H 8.227155 6.869149 5.071905 4.655410 3.406643 40 H 6.949122 6.155199 5.896381 4.634513 3.406245 41 H 4.466467 3.729734 4.035377 2.673209 2.145417 42 H 2.752656 4.145295 6.481074 6.199355 7.341290 43 H 3.076894 4.101364 6.080540 6.111887 7.380165 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722482 2.455986 1.438417 2.456758 3.724438 32 H 11.926644 13.249837 13.639911 12.770326 11.392991 33 H 11.046664 12.169621 12.156910 11.016230 9.767033 34 H 6.987808 8.268460 8.716414 7.998857 6.666650 35 H 8.113976 8.972615 8.842517 7.824473 6.827593 36 H 6.255944 7.319310 7.302889 6.216896 4.927180 37 H 2.915015 4.248632 5.283816 5.309235 4.310792 38 H 1.084743 2.134022 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874003 40 H 3.872664 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873315 3.395478 2.149288 1.083500 42 H 8.599456 9.712758 9.737415 8.652903 7.386962 43 H 8.469071 9.680977 9.932958 9.029797 7.719498 31 32 33 34 35 31 C 0.000000 32 H 15.055169 0.000000 33 H 13.448019 4.165316 0.000000 34 H 10.114862 5.563435 6.090494 0.000000 35 H 9.972511 8.010227 6.995504 4.185516 0.000000 36 H 8.621955 6.890956 4.865840 3.979688 5.081213 37 H 6.626586 9.742626 9.760778 4.969243 7.443536 38 H 4.587936 11.772307 11.255349 6.879568 8.490322 39 H 2.672045 14.060920 13.147951 9.054655 9.897684 40 H 2.673183 13.251741 11.202842 8.614097 7.985043 41 H 4.603185 10.767608 8.885563 6.259161 6.130112 42 H 11.044857 5.193443 2.568810 4.792213 6.214310 43 H 11.292364 4.797405 3.536041 4.764024 7.282513 36 37 38 39 40 36 H 0.000000 37 H 5.557391 0.000000 38 H 6.605399 2.255871 0.000000 39 H 8.318890 4.703391 2.462615 0.000000 40 H 6.540248 6.331015 4.957274 4.297940 0.000000 41 H 4.123445 4.781232 4.293426 4.957439 2.486199 42 H 2.492689 7.489866 8.827305 10.679784 8.921281 43 H 3.226479 6.963453 8.497761 10.548285 9.471255 41 42 43 41 H 0.000000 42 H 6.571125 0.000000 43 H 7.095936 1.782416 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): 0.3255873 0.0636695 0.0617261 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 2864.6318051713 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000063 0.000048 -0.000032 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2457. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2860 1784. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2457. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2304 1639. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 4 cycles NFock= 4 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 0.000001596 -0.000000548 -0.000000028 2 9 -0.000000599 -0.000002213 0.000000443 3 9 -0.000001744 0.000001352 -0.000000203 4 8 0.000001264 0.000000665 -0.000000358 5 1 0.000001158 0.000000915 -0.000000078 6 7 -0.000000467 0.000002328 -0.000000331 7 7 0.000000560 0.000001627 -0.000000292 8 7 -0.000000086 0.000002127 -0.000000288 9 7 0.000000184 0.000000011 -0.000000007 10 7 -0.000000304 -0.000002113 0.000000393 11 6 0.000000300 0.000002272 -0.000000499 12 6 -0.000000803 0.000002542 -0.000000624 13 6 -0.000000054 0.000002064 -0.000000151 14 6 0.000000091 0.000000979 -0.000000110 15 6 -0.000000490 0.000000199 0.000000249 16 6 -0.000000324 -0.000000668 0.000000074 17 6 -0.000000770 -0.000001366 0.000000189 18 6 -0.000002021 -0.000000891 0.000000350 19 6 -0.000002597 -0.000000430 0.000000217 20 6 -0.000001286 0.000000462 -0.000000000 21 6 -0.000000008 0.000000757 -0.000000296 22 6 0.000000509 0.000000004 0.000000077 23 6 0.000001716 -0.000001066 0.000000029 24 6 0.000000944 -0.000000644 -0.000000048 25 6 0.000000623 -0.000000964 0.000000086 26 6 0.000001257 -0.000001609 0.000000224 27 6 0.000001016 -0.000001794 0.000000244 28 6 0.000000141 -0.000001523 0.000000326 29 6 -0.000000484 -0.000001076 0.000000267 30 6 -0.000000223 -0.000000744 0.000000147 31 6 0.000000010 -0.000001845 0.000000267 32 1 0.000000676 0.000001783 -0.000000224 33 1 -0.000001406 0.000002837 -0.000000365 34 1 0.000000532 -0.000000860 0.000000118 35 1 -0.000002176 -0.000001906 0.000000377 36 1 -0.000000627 0.000000985 -0.000000140 37 1 0.000002313 -0.000001338 0.000000063 38 1 0.000002008 -0.000001567 0.000000135 39 1 0.000001593 -0.000002107 0.000000242 40 1 -0.000001200 -0.000000994 0.000000227 41 1 -0.000000767 -0.000000487 0.000000121 42 1 -0.000000696 0.000002339 -0.000000360 43 1 0.000000641 0.000002506 -0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002837 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 0.000000273 RMS 0.000000071 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= -6.68D-11 DEPred=-3.55D-11 R= 1.88D+00 Trust test= 1.88D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52126 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-8.72244236D-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: 0.46952 0.53048 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 -0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 -0.00000 0.00000 -0.00000 2.53227 R4 2.55193 0.00000 -0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 -0.00000 0.00000 2.60752 R7 2.55942 -0.00000 -0.00000 0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 -0.00000 0.00000 -0.00000 2.49502 R9 2.55234 0.00000 -0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 -0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 -0.00000 0.00000 2.74779 R13 2.45647 -0.00000 -0.00000 0.00000 -0.00000 2.45647 R14 2.60287 -0.00000 -0.00000 0.00000 -0.00000 2.60287 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 -0.00000 -0.00000 0.00000 -0.00000 2.04129 R17 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 -0.00000 -0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 0.00000 0.00000 -0.00000 0.00000 2.05492 R20 2.06688 0.00000 0.00000 -0.00000 0.00000 2.06688 R21 2.93627 0.00000 -0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 -0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 -0.00000 0.00000 2.78803 R25 2.97477 -0.00000 -0.00000 0.00000 -0.00000 2.97477 R26 2.54359 -0.00000 -0.00000 0.00000 -0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 0.00000 2.04635 R28 2.75267 -0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 -0.00000 -0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 -0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 0.00000 -0.00000 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1.79418 -0.00000 -0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 -0.00000 0.00000 -0.00000 1.79374 A5 1.91066 -0.00000 -0.00000 0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 -0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 0.00000 -0.00000 0.00000 1.95007 A9 2.00048 0.00000 0.00000 -0.00000 0.00000 2.00048 A10 2.15810 0.00000 0.00000 -0.00000 0.00000 2.15810 A11 2.12460 -0.00000 -0.00000 0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 -0.00000 0.00000 1.92569 A13 2.21575 0.00000 0.00000 -0.00000 0.00000 2.21575 A14 2.14170 -0.00000 -0.00000 0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 -0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 -0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 -0.00000 -0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 -0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 0.00000 1.91302 A21 1.97799 -0.00000 0.00000 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0.00000 -0.00133 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 0.00000 -0.00000 0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 -0.00000 0.00000 -0.00000 0.00091 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 0.000021 0.000004 NO Predicted change in Energy=-3.085118D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582861 5.331210 7.264136 2 9 0 -1.125985 7.965001 3.820215 3 9 0 3.877142 9.621360 3.832080 4 8 0 3.100032 5.639930 4.899413 5 1 0 3.275043 5.388969 3.970570 6 7 0 5.296555 7.400540 0.961295 7 7 0 4.416001 5.999727 2.488750 8 7 0 4.967713 7.072029 3.097032 9 7 0 2.037246 7.549113 8.475043 10 7 0 -0.334707 9.377302 15.478919 11 6 0 4.635371 6.244786 1.209156 12 6 0 5.483613 7.895683 2.170863 13 6 0 4.926130 7.189480 4.545751 14 6 0 3.519075 6.945273 5.055737 15 6 0 2.407041 8.020754 4.910698 16 6 0 1.047499 7.532825 4.565270 17 6 0 0.103336 8.392368 4.139257 18 6 0 0.339804 9.824238 4.264402 19 6 0 1.628916 10.191373 4.201997 20 6 0 2.656164 9.361255 4.347060 21 6 0 3.043503 7.598248 6.287088 22 6 0 2.260641 6.935967 7.350808 23 6 0 0.956767 5.544716 8.846185 24 6 0 1.298765 6.773332 9.341064 25 6 0 0.947361 7.316157 10.666789 26 6 0 0.338737 6.517166 11.643209 27 6 0 0.005297 7.042946 12.881134 28 6 0 0.283812 8.385911 13.160686 29 6 0 0.896868 9.192557 12.196410 30 6 0 1.224930 8.656961 10.959942 31 6 0 -0.058809 8.935560 14.445030 32 1 0 4.306262 5.565847 0.436132 33 1 0 5.967392 8.828020 2.423273 34 1 0 0.817123 6.480118 4.671910 35 1 0 -0.478035 10.459532 4.598602 36 1 0 3.666299 8.391669 6.688365 37 1 0 0.375572 4.764130 9.314516 38 1 0 0.130039 5.471804 11.442385 39 1 0 -0.464761 6.421771 13.635156 40 1 0 1.110860 10.231587 12.420655 41 1 0 1.699802 9.271341 10.204293 42 1 0 5.297169 8.175351 4.815679 43 1 0 5.570558 6.422092 4.984047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112269 0.000000 3 F 5.953833 5.270193 0.000000 4 O 2.826488 4.942655 4.194626 0.000000 5 H 3.703295 5.101724 4.277246 0.977936 0.000000 6 N 7.602595 7.052733 3.897201 4.840789 4.145921 7 N 5.592666 6.028989 3.900144 2.769932 1.967385 8 N 5.643796 6.201092 2.868576 2.964409 2.541828 9 N 2.567461 5.643263 5.407082 4.190421 5.146711 10 N 9.355778 11.770561 12.387417 11.734195 12.703511 11 C 6.842166 6.555150 4.342338 4.042415 3.195047 12 C 6.908967 6.812631 2.884156 4.267888 3.794778 13 C 4.692572 6.144585 2.742944 2.420913 2.509733 14 C 3.351291 4.913547 2.964286 1.379840 1.912909 15 C 3.667641 3.697909 2.426222 2.479655 2.926355 16 C 3.523862 2.337929 3.592551 2.812045 3.148291 17 C 4.617852 1.340022 3.980752 4.139316 4.371337 18 C 5.543546 2.408858 3.569429 5.052775 5.326685 19 C 5.744563 3.562578 2.348674 4.833860 5.081965 20 C 5.089458 4.065924 1.350424 3.788189 4.037797 21 C 2.868373 4.858457 3.288617 2.400802 3.209482 22 C 1.744174 4.999323 4.712309 2.897176 3.853339 23 C 1.714776 5.954495 7.091464 4.492178 5.400952 24 C 2.544416 6.146484 6.716263 4.925183 5.887642 25 C 3.990228 7.182989 7.785295 6.380153 7.346530 26 C 4.704319 8.089553 9.119763 7.339828 8.292412 27 C 6.080247 9.177703 10.174713 8.674889 9.634574 28 C 6.766685 9.455638 10.072797 9.149871 10.118663 29 C 6.301422 8.703992 8.889765 8.409593 9.369495 30 C 4.984749 7.548597 7.666206 7.024849 7.983361 31 C 8.200711 10.722292 11.340051 10.581033 11.550203 32 H 7.354836 6.835003 5.306957 4.623998 3.686049 33 H 7.408492 7.280951 2.642588 4.951459 4.633567 34 H 2.937002 2.589582 4.465023 2.443224 2.779182 35 H 6.136127 2.692287 4.500850 6.010126 6.339607 36 H 3.746817 5.601278 3.116883 3.330628 4.068869 37 H 2.446054 6.533574 8.118545 5.261448 6.111882 38 H 4.425858 8.117334 9.443322 7.187462 8.107152 39 H 6.780263 9.957502 11.188824 9.467430 10.414270 40 H 7.129247 9.171066 9.043689 9.033781 9.976901 41 H 4.917604 7.102679 6.743028 6.579479 7.510892 42 H 5.280168 6.503238 2.252751 3.356008 3.545014 43 H 4.721288 6.969847 3.798685 2.592767 2.713645 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191555 6.625313 6.143147 0.000000 10 N 15.696500 14.238038 13.665323 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431801 12 C 1.320307 2.198975 1.342515 7.193069 14.599740 13 C 3.609721 2.430431 1.454067 4.890227 12.328711 14 C 4.486776 2.878881 2.439497 3.775194 11.375813 15 C 4.932721 3.739826 3.278186 3.614381 11.002032 16 C 5.573205 4.243717 4.211429 4.033137 11.154386 17 C 6.168686 5.200768 5.147008 4.821839 11.390782 18 C 6.430724 5.864743 5.509533 5.078090 11.243669 19 C 5.634045 5.317231 4.700938 5.040555 11.475517 20 C 4.720113 4.224951 3.485166 4.550513 11.526658 21 C 5.786138 4.343546 3.762439 2.408758 9.953246 22 C 7.089322 5.400160 5.043943 1.299907 8.874803 23 C 9.189632 7.251918 7.174478 2.307117 7.768513 24 C 9.305710 7.567683 7.248333 1.377382 6.864558 25 C 10.635752 8.980243 8.574616 2.458834 5.389677 26 C 11.809471 10.034737 9.735114 3.739936 4.831830 27 C 13.046372 11.337736 10.970646 4.878387 3.509033 28 C 13.225872 11.690127 11.177761 5.072476 2.596079 29 C 12.198212 10.808197 10.191521 4.224919 3.510808 30 C 10.868748 9.434242 8.851316 2.839350 4.834512 31 C 14.589288 13.099453 12.550527 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585213 16.197260 33 H 2.150605 3.226506 2.129980 7.328409 14.507517 34 H 5.889070 4.236613 4.478615 4.134642 11.247748 35 H 7.478858 6.949311 6.586810 5.461133 10.934946 36 H 6.036506 4.890829 4.041387 2.560455 9.708416 37 H 10.047040 8.027630 8.066676 3.349926 7.732123 38 H 11.843401 9.940611 9.777971 4.093625 5.635825 39 H 13.956271 12.175480 11.873781 5.844459 3.485906 40 H 12.524048 11.290497 10.572987 4.860217 3.488903 41 H 10.093044 8.809699 8.125846 2.463786 5.654390 42 H 3.931489 3.305207 2.068721 4.940670 12.118886 43 H 4.149093 2.781708 2.084866 5.093283 12.399507 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617345 1.516419 0.000000 15 C 4.671288 4.121606 2.677688 1.553807 0.000000 16 C 5.078915 5.054103 3.893847 2.587367 1.485176 17 C 5.808352 5.750535 4.987135 3.821164 2.457697 18 C 6.371727 5.878861 5.296744 4.361470 2.818461 19 C 5.794085 4.924874 4.472264 3.852108 2.412327 20 C 4.845212 3.857227 3.147829 2.661542 1.475362 21 C 5.491020 4.794362 2.596850 1.472674 1.574181 22 C 6.620949 6.175794 3.877815 2.617460 2.674385 23 C 8.505671 8.401149 6.079048 4.784818 4.870536 24 C 8.805693 8.377613 6.027103 4.829427 4.734182 25 C 10.207648 9.648533 7.301627 6.183459 5.979942 26 C 11.287370 10.867171 8.477623 7.327524 7.201761 27 C 12.582119 12.060224 9.680634 8.578637 8.381666 28 C 12.898045 12.167763 9.858989 8.844917 8.526649 29 C 11.974369 11.100978 8.875801 7.931927 7.532287 30 C 10.607900 9.796114 7.549452 6.561449 6.196411 31 C 14.299090 13.507589 11.220256 10.243111 9.890439 32 H 1.080202 3.134259 4.461994 4.885001 5.445673 33 H 3.149835 1.080281 2.876448 4.058184 4.417586 34 H 5.159948 5.480437 4.171696 2.768436 2.226750 35 H 7.443074 6.928816 6.316726 5.341898 3.790607 36 H 5.964055 4.894534 2.761020 2.186141 2.209844 37 H 9.275510 9.323651 7.023604 5.725049 5.841752 38 H 11.207787 10.977115 8.574174 7.378750 7.371894 39 H 13.433099 12.999445 10.595676 9.473723 9.323098 40 H 12.410257 11.385765 9.264168 8.416731 7.935195 41 H 9.934289 8.985859 6.838306 5.935316 5.485099 42 H 4.143919 2.666088 1.087416 2.175393 2.895820 43 H 3.893047 3.176954 1.093744 2.118358 3.545271 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745521 2.359608 1.341824 0.000000 20 C 2.445112 2.738404 2.363622 1.328675 0.000000 21 C 2.636849 3.726713 4.044290 3.615654 2.649893 22 C 3.096317 4.133900 4.643019 4.572937 3.880846 23 C 4.720916 5.567103 6.299816 6.603914 6.139711 24 C 4.842331 5.577555 6.000010 6.180777 5.786186 25 C 6.106186 6.669279 6.902908 7.108088 6.858674 26 C 7.185481 7.738287 8.086007 8.398571 8.166585 27 C 8.395222 8.845957 9.060659 9.374228 9.232122 28 C 8.671341 9.023236 9.011980 9.237267 9.179289 29 C 7.810999 8.135583 7.976596 8.089757 8.045861 30 C 6.495152 6.917350 6.853922 6.941718 6.802549 31 C 10.039982 10.321352 10.227112 10.456826 10.465242 32 H 5.615899 6.274309 6.965798 6.537997 5.694146 33 H 5.520057 6.125484 6.004328 4.883131 3.866462 34 H 1.082884 2.109482 3.402504 3.827955 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380943 4.358144 3.684004 2.728036 37 H 5.538275 6.326257 7.149099 7.560666 7.142147 38 H 7.237697 7.865500 8.397090 8.771783 8.476602 39 H 9.261976 9.714838 10.001756 10.371975 10.229832 40 H 8.306287 8.542796 8.202738 8.235067 8.266098 41 H 5.936878 6.332927 6.118627 6.072812 5.935478 42 H 4.305258 5.242189 5.253399 4.230488 2.932726 43 H 4.676235 5.872494 6.281185 5.509594 4.187855 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540215 1.475022 0.000000 26 C 6.096928 4.721633 3.025056 2.507419 1.400788 27 C 7.281518 5.973485 4.408038 3.778604 2.421870 28 C 7.448668 6.305939 5.209624 4.268496 2.793599 29 C 6.486136 5.516515 4.953216 3.763931 2.421398 30 C 5.124808 4.130420 3.771731 2.484810 1.400264 31 C 8.829766 7.726979 6.623918 5.706900 4.232015 32 H 6.321305 7.339928 9.052544 9.476332 10.909269 33 H 4.999053 6.449843 8.782952 8.594978 9.769442 34 H 2.969138 3.077017 4.280075 4.703078 6.054295 35 H 4.841401 5.243137 6.652521 6.263867 6.981077 36 H 1.085548 2.129266 4.483625 3.906538 4.937327 37 H 4.931064 3.482313 1.080016 2.211308 2.944219 38 H 6.291830 4.839859 2.725628 2.734126 2.161297 39 H 8.227157 6.869151 5.071904 4.655411 3.406643 40 H 6.949117 6.155197 5.896384 4.634514 3.406246 41 H 4.466461 3.729730 4.035380 2.673208 2.145417 42 H 2.752654 4.145294 6.481073 6.199355 7.341290 43 H 3.076892 4.101363 6.080540 6.111888 7.380167 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926644 13.249838 13.639910 12.770323 11.392989 33 H 11.046675 12.169631 12.156915 11.016229 9.767033 34 H 6.987792 8.268445 8.716408 7.998861 6.666656 35 H 8.113929 8.972569 8.842488 7.824465 6.827591 36 H 6.255950 7.319315 7.302888 6.216890 4.927173 37 H 2.915013 4.248631 5.283819 5.309240 4.310797 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874003 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083500 42 H 8.599465 9.712766 9.737414 8.652893 7.386952 43 H 8.469087 9.680990 9.932960 9.029786 7.719485 31 32 33 34 35 31 C 0.000000 32 H 15.055167 0.000000 33 H 13.448022 4.165316 0.000000 34 H 10.114857 5.563434 6.090507 0.000000 35 H 9.972481 8.010231 6.995529 4.185516 0.000000 36 H 8.621954 6.890954 4.865845 3.979688 5.081207 37 H 6.626590 9.742627 9.760782 4.969242 7.443526 38 H 4.587936 11.772310 11.255365 6.879543 8.490262 39 H 2.672045 14.060921 13.147963 9.054634 9.897625 40 H 2.673183 13.251736 11.202836 8.614107 7.985051 41 H 4.603185 10.767604 8.885558 6.259178 6.130134 42 H 11.044855 5.193442 2.568809 4.792212 6.214305 43 H 11.292365 4.797409 3.536033 4.764025 7.282511 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605410 2.255862 0.000000 39 H 8.318897 4.703389 2.462615 0.000000 40 H 6.540237 6.331021 4.957273 4.297940 0.000000 41 H 4.123430 4.781238 4.293426 4.957438 2.486199 42 H 2.492687 7.489865 8.827323 10.679797 8.921264 43 H 3.226475 6.963453 8.497789 10.548306 9.471235 41 42 43 41 H 0.000000 42 H 6.571104 0.000000 43 H 7.095910 1.782416 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): 0.3255874 0.0636695 0.0617262 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 2864.6319323797 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000033 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 418. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2297 1572. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 418. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3329 327. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 3 cycles NFock= 3 Conv=0.96D-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 0.000001642 -0.000000446 -0.000000056 2 9 -0.000000594 -0.000002207 0.000000409 3 9 -0.000001762 0.000001338 -0.000000135 4 8 0.000001128 0.000000707 -0.000000156 5 1 0.000001234 0.000000903 -0.000000242 6 7 -0.000000647 0.000002390 -0.000000251 7 7 0.000000577 0.000001598 -0.000000343 8 7 -0.000000087 0.000002191 -0.000000212 9 7 0.000000216 -0.000000176 0.000000089 10 7 -0.000000259 -0.000002105 0.000000374 11 6 0.000000394 0.000002148 -0.000000457 12 6 -0.000000755 0.000002551 -0.000000639 13 6 0.000000004 0.000002062 -0.000000279 14 6 0.000000214 0.000000973 -0.000000205 15 6 -0.000000522 0.000000316 0.000000067 16 6 -0.000000256 -0.000000718 0.000000133 17 6 -0.000000921 -0.000001353 0.000000251 18 6 -0.000001862 -0.000001132 0.000000289 19 6 -0.000002185 -0.000000401 0.000000201 20 6 -0.000001625 0.000000541 -0.000000036 21 6 -0.000000073 0.000000668 -0.000000144 22 6 0.000000490 0.000000041 -0.000000039 23 6 0.000001675 -0.000000890 0.000000091 24 6 0.000000871 -0.000000678 0.000000075 25 6 0.000000629 -0.000001026 0.000000124 26 6 0.000001394 -0.000001470 0.000000093 27 6 0.000001090 -0.000002013 0.000000180 28 6 0.000000193 -0.000001607 0.000000163 29 6 -0.000000446 -0.000000972 0.000000001 30 6 -0.000000319 -0.000000885 0.000000091 31 6 -0.000000154 -0.000001735 0.000000613 32 1 0.000000683 0.000001775 -0.000000272 33 1 -0.000001421 0.000002872 -0.000000375 34 1 0.000000520 -0.000000896 0.000000128 35 1 -0.000002311 -0.000001801 0.000000405 36 1 -0.000000585 0.000001073 -0.000000136 37 1 0.000002290 -0.000001351 0.000000086 38 1 0.000002078 -0.000001606 0.000000192 39 1 0.000001644 -0.000002141 0.000000335 40 1 -0.000001273 -0.000000905 0.000000245 41 1 -0.000000860 -0.000000443 0.000000127 42 1 -0.000000665 0.000002332 -0.000000350 43 1 0.000000619 0.000002477 -0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002872 RMS 0.000001107 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 0.000000064 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= 6.73D-11 DEPred=-3.09D-11 R=-2.18D+00 Trust test=-2.18D+00 RLast= 8.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-8.43036343D-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: 0.51034 0.48966 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 -0.00000 0.00000 0.00000 3.29601 R2 3.24046 0.00000 0.00000 -0.00000 0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60752 0.00000 -0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 0.00000 -0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 -0.00000 0.00000 -0.00000 2.74779 R13 2.45647 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D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.787358D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582850 5.331213 7.264133 2 9 0 -1.125982 7.965011 3.820204 3 9 0 3.877148 9.621360 3.832085 4 8 0 3.100026 5.639930 4.899412 5 1 0 3.275040 5.388969 3.970570 6 7 0 5.296557 7.400536 0.961298 7 7 0 4.416005 5.999722 2.488753 8 7 0 4.967714 7.072025 3.097035 9 7 0 2.037243 7.549114 8.475043 10 7 0 -0.334698 9.377297 15.478924 11 6 0 4.635376 6.244781 1.209158 12 6 0 5.483612 7.895680 2.170866 13 6 0 4.926128 7.189477 4.545754 14 6 0 3.519072 6.945273 5.055738 15 6 0 2.407040 8.020756 4.910696 16 6 0 1.047498 7.532830 4.565265 17 6 0 0.103338 8.392375 4.139250 18 6 0 0.339809 9.824244 4.264396 19 6 0 1.628922 10.191377 4.201994 20 6 0 2.656167 9.361257 4.347060 21 6 0 3.043500 7.598248 6.287087 22 6 0 2.260635 6.935969 7.350807 23 6 0 0.956758 5.544719 8.846182 24 6 0 1.298761 6.773333 9.341063 25 6 0 0.947359 7.316157 10.666789 26 6 0 0.338754 6.517159 11.643216 27 6 0 0.005317 7.042938 12.881142 28 6 0 0.283815 8.385908 13.160688 29 6 0 0.896852 9.192561 12.196406 30 6 0 1.224912 8.656966 10.959937 31 6 0 -0.058803 8.935556 14.445034 32 1 0 4.306269 5.565841 0.436134 33 1 0 5.967389 8.828019 2.423276 34 1 0 0.817120 6.480124 4.671905 35 1 0 -0.478030 10.459540 4.598593 36 1 0 3.666296 8.391668 6.688366 37 1 0 0.375560 4.764136 9.314512 38 1 0 0.130071 5.471794 11.442397 39 1 0 -0.464726 6.421759 13.635170 40 1 0 1.110832 10.231594 12.420646 41 1 0 1.699770 9.271350 10.204282 42 1 0 5.297170 8.175347 4.815682 43 1 0 5.570554 6.422086 4.984050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112270 0.000000 3 F 5.953832 5.270194 0.000000 4 O 2.826488 4.942654 4.194626 0.000000 5 H 3.703295 5.101725 4.277247 0.977936 0.000000 6 N 7.602594 7.052729 3.897204 4.840787 4.145920 7 N 5.592667 6.028992 3.900150 2.769933 1.967385 8 N 5.643796 6.201091 2.868578 2.964409 2.541827 9 N 2.567461 5.643269 5.407080 4.190420 5.146711 10 N 9.355778 11.770575 12.387416 11.734195 12.703511 11 C 6.842166 6.555151 4.342343 4.042414 3.195046 12 C 6.908966 6.812625 2.884155 4.267887 3.794776 13 C 4.692573 6.144585 2.742944 2.420913 2.509732 14 C 3.351292 4.913547 2.964285 1.379840 1.912909 15 C 3.667641 3.697909 2.426222 2.479654 2.926357 16 C 3.523862 2.337929 3.592552 2.812044 3.148293 17 C 4.617852 1.340022 3.980753 4.139316 4.371338 18 C 5.543546 2.408858 3.569429 5.052774 5.326686 19 C 5.744563 3.562578 2.348675 4.833860 5.081967 20 C 5.089457 4.065924 1.350425 3.788189 4.037799 21 C 2.868373 4.858457 3.288615 2.400801 3.209482 22 C 1.744174 4.999326 4.712308 2.897176 3.853339 23 C 1.714776 5.954500 7.091463 4.492177 5.400952 24 C 2.544416 6.146491 6.716262 4.925182 5.887642 25 C 3.990228 7.182999 7.785294 6.380153 7.346530 26 C 4.704319 8.089576 9.119762 7.339826 8.292411 27 C 6.080247 9.177726 10.174712 8.674887 9.634573 28 C 6.766685 9.455651 10.072796 9.149870 10.118663 29 C 6.301421 8.703993 8.889763 8.409594 9.369496 30 C 4.984748 7.548595 7.666204 7.024850 7.983362 31 C 8.200711 10.722306 11.340050 10.581033 11.550203 32 H 7.354837 6.835005 5.306963 4.623998 3.686049 33 H 7.408490 7.280941 2.642582 4.951457 4.633565 34 H 2.937002 2.589581 4.465023 2.443223 2.779183 35 H 6.136127 2.692286 4.500850 6.010125 6.339608 36 H 3.746817 5.601278 3.116880 3.330628 4.068869 37 H 2.446054 6.533578 8.118544 5.261448 6.111883 38 H 4.425858 8.117365 9.443322 7.187458 8.107150 39 H 6.780263 9.957532 11.188825 9.467427 10.414269 40 H 7.129247 9.171059 9.043687 9.033783 9.976903 41 H 4.917604 7.102665 6.743025 6.579481 7.510894 42 H 5.280168 6.503238 2.252750 3.356008 3.545013 43 H 4.721289 6.969846 3.798684 2.592767 2.713643 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191554 6.625315 6.143146 0.000000 10 N 15.696499 14.238039 13.665323 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431802 12 C 1.320307 2.198976 1.342515 7.193067 14.599738 13 C 3.609721 2.430431 1.454067 4.890226 12.328709 14 C 4.486775 2.878883 2.439497 3.775194 11.375813 15 C 4.932720 3.739830 3.278187 3.614383 11.002035 16 C 5.573202 4.243721 4.211429 4.033140 11.154393 17 C 6.168682 5.200772 5.147008 4.821844 11.390793 18 C 6.430721 5.864747 5.509532 5.078095 11.243681 19 C 5.634044 5.317237 4.700938 5.040558 11.475526 20 C 4.720113 4.224956 3.485167 4.550513 11.526662 21 C 5.786138 4.343548 3.762439 2.408758 9.953246 22 C 7.089320 5.400162 5.043943 1.299907 8.874803 23 C 9.189631 7.251919 7.174478 2.307117 7.768512 24 C 9.305708 7.567684 7.248332 1.377382 6.864558 25 C 10.635751 8.980244 8.574615 2.458834 5.389677 26 C 11.809468 10.034736 9.735110 3.739935 4.831830 27 C 13.046370 11.337735 10.970642 4.878386 3.509033 28 C 13.225871 11.690128 11.177760 5.072476 2.596079 29 C 12.198213 10.808200 10.191523 4.224920 3.510808 30 C 10.868748 9.434245 8.851318 2.839351 4.834512 31 C 14.589287 13.099454 12.550526 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585214 16.197262 33 H 2.150605 3.226506 2.129980 7.328405 14.507514 34 H 5.889067 4.236616 4.478615 4.134646 11.247754 35 H 7.478855 6.949315 6.586809 5.461139 10.934962 36 H 6.036506 4.890831 4.041387 2.560454 9.708416 37 H 10.047039 8.027631 8.066676 3.349926 7.732122 38 H 11.843397 9.940608 9.777965 4.093623 5.635825 39 H 13.956268 12.175478 11.873775 5.844458 3.485906 40 H 12.524050 11.290501 10.572991 4.860218 3.488903 41 H 10.093046 8.809704 8.125851 2.463789 5.654391 42 H 3.931489 3.305207 2.068721 4.940669 12.118884 43 H 4.149093 2.781706 2.084866 5.093281 12.399502 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617344 1.516419 0.000000 15 C 4.671290 4.121603 2.677688 1.553807 0.000000 16 C 5.078916 5.054099 3.893847 2.587367 1.485176 17 C 5.808353 5.750530 4.987135 3.821164 2.457697 18 C 6.371729 5.878856 5.296744 4.361470 2.818461 19 C 5.794088 4.924870 4.472265 3.852108 2.412327 20 C 4.845216 3.857225 3.147830 2.661542 1.475362 21 C 5.491021 4.794361 2.596850 1.472674 1.574181 22 C 6.620950 6.175793 3.877814 2.617459 2.674385 23 C 8.505671 8.401148 6.079047 4.784817 4.870536 24 C 8.805693 8.377611 6.027102 4.829426 4.734183 25 C 10.207648 9.648531 7.301625 6.183459 5.979944 26 C 11.287369 10.867166 8.477617 7.327522 7.201766 27 C 12.582118 12.060220 9.680628 8.578635 8.381671 28 C 12.898045 12.167761 9.858987 8.844916 8.526652 29 C 11.974371 11.100978 8.875803 7.931928 7.532287 30 C 10.607902 9.796114 7.549455 6.561451 6.196410 31 C 14.299091 13.507588 11.220254 10.243111 9.890442 32 H 1.080202 3.134259 4.461994 4.885002 5.445676 33 H 3.149835 1.080281 2.876448 4.058182 4.417580 34 H 5.159949 5.480433 4.171695 2.768436 2.226750 35 H 7.443076 6.928811 6.316726 5.341898 3.790607 36 H 5.964055 4.894533 2.761020 2.186140 2.209844 37 H 9.275510 9.323650 7.023603 5.725049 5.841753 38 H 11.207785 10.977109 8.574163 7.378745 7.371900 39 H 13.433098 12.999440 10.595668 9.473720 9.323104 40 H 12.410260 11.385767 9.264173 8.416733 7.935194 41 H 9.934292 8.985862 6.838313 5.935319 5.485095 42 H 4.143919 2.666089 1.087416 2.175394 2.895820 43 H 3.893046 3.176955 1.093744 2.118358 3.545271 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417007 1.456650 0.000000 19 C 2.745522 2.359608 1.341825 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636849 3.726714 4.044290 3.615655 2.649893 22 C 3.096318 4.133902 4.643021 4.572938 3.880846 23 C 4.720918 5.567107 6.299820 6.603917 6.139711 24 C 4.842335 5.577561 6.000016 6.180781 5.786187 25 C 6.106191 6.669287 6.902916 7.108093 6.858676 26 C 7.185492 7.738305 8.086025 8.398583 8.166590 27 C 8.395233 8.845975 9.060677 9.374240 9.232127 28 C 8.671347 9.023246 9.011990 9.237274 9.179292 29 C 7.810999 8.135583 7.976597 8.089757 8.045861 30 C 6.495151 6.917348 6.853920 6.941717 6.802548 31 C 10.039989 10.321363 10.227124 10.456834 10.465246 32 H 5.615902 6.274312 6.965802 6.538002 5.694151 33 H 5.520051 6.125475 6.004319 4.883122 3.866455 34 H 1.082884 2.109482 3.402504 3.827955 3.433445 35 H 3.300602 2.195940 1.088186 2.160659 3.330568 36 H 3.478974 4.380943 4.358145 3.684005 2.728035 37 H 5.538277 6.326260 7.149101 7.560668 7.142148 38 H 7.237712 7.865524 8.397113 8.771798 8.476608 39 H 9.261991 9.714861 10.001779 10.371991 10.229839 40 H 8.306283 8.542791 8.202733 8.235064 8.266096 41 H 5.936870 6.332915 6.118614 6.072803 5.935473 42 H 4.305258 5.242189 5.253400 4.230489 2.932726 43 H 4.676235 5.872493 6.281185 5.509594 4.187855 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540215 1.475022 0.000000 26 C 6.096927 4.721632 3.025057 2.507419 1.400788 27 C 7.281516 5.973484 4.408038 3.778604 2.421870 28 C 7.448668 6.305939 5.209623 4.268496 2.793599 29 C 6.486137 5.516515 4.953215 3.763931 2.421398 30 C 5.124809 4.130421 3.771730 2.484810 1.400264 31 C 8.829766 7.726979 6.623918 5.706901 4.232015 32 H 6.321307 7.339929 9.052545 9.476333 10.909270 33 H 4.999050 6.449840 8.782950 8.594975 9.769438 34 H 2.969138 3.077018 4.280078 4.703082 6.054300 35 H 4.841402 5.243140 6.652525 6.263874 6.981088 36 H 1.085548 2.129266 4.483625 3.906537 4.937326 37 H 4.931064 3.482313 1.080016 2.211307 2.944218 38 H 6.291827 4.839857 2.725630 2.734126 2.161297 39 H 8.227156 6.869150 5.071905 4.655411 3.406643 40 H 6.949119 6.155198 5.896382 4.634514 3.406246 41 H 4.466463 3.729732 4.035379 2.673208 2.145417 42 H 2.752654 4.145293 6.481073 6.199353 7.341288 43 H 3.076892 4.101363 6.080539 6.111886 7.380163 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398694 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926645 13.249839 13.639912 12.770325 11.392991 33 H 11.046669 12.169625 12.156911 11.016229 9.767032 34 H 6.987802 8.268456 8.716414 7.998861 6.666654 35 H 8.113951 8.972592 8.842501 7.824467 6.827590 36 H 6.255946 7.319311 7.302887 6.216892 4.927175 37 H 2.915015 4.248632 5.283818 5.309238 4.310795 38 H 1.084743 2.134022 3.386477 3.873060 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874003 40 H 3.872664 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873315 3.395478 2.149288 1.083500 42 H 8.599459 9.712760 9.737412 8.652895 7.386955 43 H 8.469077 9.680980 9.932956 9.029789 7.719489 31 32 33 34 35 31 C 0.000000 32 H 15.055169 0.000000 33 H 13.448019 4.165316 0.000000 34 H 10.114863 5.563436 6.090502 0.000000 35 H 9.972496 8.010235 6.995519 4.185516 0.000000 36 H 8.621953 6.890956 4.865842 3.979688 5.081209 37 H 6.626589 9.742628 9.760780 4.969244 7.443529 38 H 4.587936 11.772310 11.255357 6.879558 8.490291 39 H 2.672046 14.060922 13.147956 9.054648 9.897655 40 H 2.673183 13.251739 11.202838 8.614103 7.985045 41 H 4.603185 10.767607 8.885560 6.259170 6.130119 42 H 11.044853 5.193442 2.568809 4.792212 6.214306 43 H 11.292361 4.797407 3.536036 4.764025 7.282512 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605404 2.255868 0.000000 39 H 8.318892 4.703391 2.462615 0.000000 40 H 6.540241 6.331018 4.957274 4.297940 0.000000 41 H 4.123437 4.781235 4.293426 4.957439 2.486199 42 H 2.492687 7.489865 8.827313 10.679788 8.921270 43 H 3.226475 6.963452 8.497773 10.548293 9.471242 41 42 43 41 H 0.000000 42 H 6.571113 0.000000 43 H 7.095921 1.782416 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): 0.3255872 0.0636695 0.0617262 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 2864.6317189825 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000020 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 418. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3149 2966. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1461. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3278 3184. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 4 cycles NFock= 4 Conv=0.21D-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 0.000001684 -0.000000419 -0.000000018 2 9 -0.000000582 -0.000002204 0.000000420 3 9 -0.000001803 0.000001353 -0.000000154 4 8 0.000001177 0.000000740 -0.000000221 5 1 0.000001204 0.000000907 -0.000000185 6 7 -0.000000586 0.000002429 -0.000000350 7 7 0.000000573 0.000001778 -0.000000311 8 7 -0.000000088 0.000002155 -0.000000320 9 7 0.000000222 -0.000000130 -0.000000014 10 7 -0.000000269 -0.000002100 0.000000362 11 6 0.000000331 0.000002034 -0.000000413 12 6 -0.000000743 0.000002514 -0.000000432 13 6 0.000000022 0.000002056 -0.000000310 14 6 0.000000195 0.000000924 -0.000000184 15 6 -0.000000537 0.000000276 0.000000096 16 6 -0.000000263 -0.000000694 0.000000091 17 6 -0.000000897 -0.000001378 0.000000270 18 6 -0.000001997 -0.000001157 0.000000299 19 6 -0.000002189 -0.000000300 0.000000191 20 6 -0.000001490 0.000000447 -0.000000019 21 6 -0.000000088 0.000000670 -0.000000174 22 6 0.000000491 0.000000041 -0.000000023 23 6 0.000001677 -0.000000969 0.000000073 24 6 0.000000860 -0.000000705 0.000000047 25 6 0.000000643 -0.000001002 0.000000133 26 6 0.000001269 -0.000001489 0.000000230 27 6 0.000001071 -0.000001709 0.000000240 28 6 0.000000169 -0.000001559 0.000000256 29 6 -0.000000520 -0.000001146 0.000000265 30 6 -0.000000257 -0.000000774 0.000000192 31 6 -0.000000039 -0.000001914 0.000000225 32 1 0.000000661 0.000001760 -0.000000313 33 1 -0.000001404 0.000002860 -0.000000385 34 1 0.000000531 -0.000000860 0.000000122 35 1 -0.000002279 -0.000001811 0.000000416 36 1 -0.000000587 0.000001069 -0.000000135 37 1 0.000002287 -0.000001357 0.000000101 38 1 0.000002016 -0.000001612 0.000000138 39 1 0.000001605 -0.000002106 0.000000238 40 1 -0.000001211 -0.000000984 0.000000225 41 1 -0.000000787 -0.000000469 0.000000125 42 1 -0.000000673 0.000002320 -0.000000349 43 1 0.000000599 0.000002517 -0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002860 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 0.000000165 RMS 0.000000035 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= 2.73D-11 DEPred=-1.79D-11 R=-1.53D+00 Trust test=-1.53D+00 RLast= 4.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-3.10962429D-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= 2.24700264D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 -0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60287 0.00000 0.00000 0.00000 0.00000 2.60287 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 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2.58511 R35 2.04093 -0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 -0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 0.00000 0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10533 -0.00000 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0.00000 0.00000 0.00000 -0.19238 D60 -2.54931 -0.00000 0.00000 0.00000 0.00000 -2.54930 D61 2.32753 -0.00000 0.00000 -0.00000 -0.00000 2.32753 D62 -0.02939 -0.00000 0.00000 -0.00000 -0.00000 -0.02939 D63 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D64 -0.20508 -0.00000 0.00000 0.00000 0.00000 -0.20508 D65 -0.01840 -0.00000 0.00000 0.00000 0.00000 -0.01840 D66 2.92185 -0.00000 0.00000 0.00000 0.00000 2.92186 D67 -2.82269 -0.00000 0.00000 0.00000 0.00000 -2.82269 D68 0.53623 -0.00000 0.00000 0.00000 0.00000 0.53623 D69 0.51590 0.00000 0.00000 0.00000 0.00000 0.51590 D70 -2.40836 0.00000 0.00000 0.00000 0.00000 -2.40836 D71 -0.28212 0.00000 0.00000 0.00000 0.00000 -0.28212 D72 2.62557 -0.00000 0.00000 -0.00000 -0.00000 2.62557 D73 2.72194 -0.00000 0.00000 -0.00001 -0.00001 2.72193 D74 -0.25477 -0.00000 0.00000 -0.00000 -0.00000 -0.25477 D75 -0.14304 -0.00000 0.00000 0.00001 0.00001 -0.14303 D76 2.98585 0.00000 0.00000 0.00001 0.00001 2.98586 D77 1.17346 -0.00000 0.00000 0.00001 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-0.00599 D96 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12768 0.00000 0.00000 0.00000 0.00000 3.12769 D100 -0.00898 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14006 D103 3.13533 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00337 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.663332D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582877 5.331203 7.264141 2 9 0 -1.125991 7.964988 3.820234 3 9 0 3.877129 9.621359 3.832066 4 8 0 3.100040 5.639928 4.899412 5 1 0 3.275047 5.388970 3.970569 6 7 0 5.296559 7.400544 0.961292 7 7 0 4.415997 5.999736 2.488746 8 7 0 4.967713 7.072035 3.097028 9 7 0 2.037248 7.549112 8.475042 10 7 0 -0.334714 9.377310 15.478912 11 6 0 4.635370 6.244793 1.209152 12 6 0 5.483618 7.895686 2.170860 13 6 0 4.926131 7.189487 4.545748 14 6 0 3.519078 6.945274 5.055736 15 6 0 2.407040 8.020750 4.910699 16 6 0 1.047498 7.532818 4.565276 17 6 0 0.103330 8.392358 4.139270 18 6 0 0.339794 9.824229 4.264417 19 6 0 1.628905 10.191365 4.202004 20 6 0 2.656157 9.361252 4.347058 21 6 0 3.043507 7.598247 6.287087 22 6 0 2.260648 6.935964 7.350809 23 6 0 0.956780 5.544710 8.846188 24 6 0 1.298770 6.773330 9.341064 25 6 0 0.947362 7.316157 10.666787 26 6 0 0.338709 6.517175 11.643197 27 6 0 0.005267 7.042958 12.881120 28 6 0 0.283809 8.385916 13.160681 29 6 0 0.896892 9.192553 12.196415 30 6 0 1.224956 8.656954 10.959949 31 6 0 -0.058815 8.935567 14.445024 32 1 0 4.306257 5.565856 0.436128 33 1 0 5.967402 8.828020 2.423271 34 1 0 0.817127 6.480109 4.671916 35 1 0 -0.478044 10.459520 4.598624 36 1 0 3.666301 8.391670 6.688364 37 1 0 0.375591 4.764122 9.314521 38 1 0 0.129988 5.471819 11.442366 39 1 0 -0.464813 6.421790 13.635135 40 1 0 1.110904 10.231577 12.420667 41 1 0 1.699849 9.271327 10.204308 42 1 0 5.297164 8.175360 4.815673 43 1 0 5.570564 6.422103 4.984044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112268 0.000000 3 F 5.953837 5.270191 0.000000 4 O 2.826488 4.942658 4.194626 0.000000 5 H 3.703295 5.101725 4.277242 0.977936 0.000000 6 N 7.602599 7.052751 3.897198 4.840791 4.145925 7 N 5.592665 6.028989 3.900134 2.769931 1.967385 8 N 5.643797 6.201099 2.868573 2.964410 2.541830 9 N 2.567461 5.643251 5.407087 4.190422 5.146711 10 N 9.355780 11.770538 12.387421 11.734197 12.703511 11 C 6.842167 6.555158 4.342327 4.042416 3.195049 12 C 6.908970 6.812648 2.884158 4.267891 3.794781 13 C 4.692572 6.144587 2.742945 2.420913 2.509735 14 C 3.351291 4.913548 2.964288 1.379840 1.912909 15 C 3.667642 3.697909 2.426223 2.479655 2.926354 16 C 3.523863 2.337929 3.592550 2.812047 3.148291 17 C 4.617851 1.340022 3.980751 4.139319 4.371337 18 C 5.543544 2.408859 3.569429 5.052777 5.326685 19 C 5.744561 3.562577 2.348675 4.833860 5.081963 20 C 5.089459 4.065924 1.350424 3.788189 4.037795 21 C 2.868373 4.858454 3.288622 2.400802 3.209482 22 C 1.744174 4.999317 4.712315 2.897177 3.853339 23 C 1.714776 5.954485 7.091468 4.492178 5.400952 24 C 2.544417 6.146469 6.716268 4.925184 5.887643 25 C 3.990229 7.182970 7.785300 6.380155 7.346530 26 C 4.704319 8.089516 9.119767 7.339833 8.292415 27 C 6.080248 9.177666 10.174716 8.674893 9.634576 28 C 6.766686 9.455616 10.072802 9.149873 10.118664 29 C 6.301423 8.703987 8.889771 8.409593 9.369494 30 C 4.984750 7.548596 7.666213 7.024848 7.983360 31 C 8.200712 10.722270 11.340055 10.581035 11.550204 32 H 7.354837 6.835008 5.306944 4.623998 3.686049 33 H 7.408497 7.280973 2.642600 4.951462 4.633571 34 H 2.937003 2.589582 4.465021 2.443226 2.779181 35 H 6.136123 2.692288 4.500850 6.010127 6.339607 36 H 3.746816 5.601276 3.116893 3.330628 4.068869 37 H 2.446053 6.533566 8.118548 5.261448 6.111882 38 H 4.425858 8.117282 9.443326 7.187469 8.107158 39 H 6.780264 9.957454 11.188827 9.467435 10.414274 40 H 7.129248 9.171072 9.043695 9.033779 9.976899 41 H 4.917605 7.102696 6.743036 6.579476 7.510888 42 H 5.280166 6.503236 2.252753 3.356008 3.545015 43 H 4.721287 6.969849 3.798686 2.592769 2.713650 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191558 6.625312 6.143147 0.000000 10 N 15.696501 14.238037 13.665324 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431800 12 C 1.320307 2.198975 1.342515 7.193073 14.599742 13 C 3.609721 2.430432 1.454067 4.890228 12.328712 14 C 4.486779 2.878879 2.439497 3.775195 11.375813 15 C 4.932727 3.739822 3.278187 3.614378 11.002027 16 C 5.573215 4.243714 4.211433 4.033130 11.154376 17 C 6.168702 5.200767 5.147014 4.821828 11.390763 18 C 6.430739 5.864741 5.509538 5.078078 11.243647 19 C 5.634056 5.317226 4.700940 5.040546 11.475502 20 C 4.720119 4.224944 3.485166 4.550511 11.526653 21 C 5.786141 4.343543 3.762439 2.408758 9.953245 22 C 7.089325 5.400159 5.043944 1.299907 8.874803 23 C 9.189635 7.251917 7.174479 2.307117 7.768514 24 C 9.305713 7.567682 7.248334 1.377382 6.864559 25 C 10.635755 8.980242 8.574618 2.458834 5.389677 26 C 11.809476 10.034740 9.735120 3.739938 4.831830 27 C 13.046377 11.337738 10.970651 4.878388 3.509033 28 C 13.225874 11.690126 11.177762 5.072475 2.596079 29 C 12.198212 10.808192 10.191517 4.224917 3.510808 30 C 10.868748 9.434238 8.851312 2.839348 4.834512 31 C 14.589290 13.099452 12.550528 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585211 16.197258 33 H 2.150605 3.226506 2.129979 7.328414 14.507521 34 H 5.889079 4.236610 4.478618 4.134638 11.247741 35 H 7.478874 6.949309 6.586814 5.461116 10.934917 36 H 6.036508 4.890827 4.041386 2.560456 9.708416 37 H 10.047043 8.027629 8.066676 3.349925 7.732126 38 H 11.843410 9.940618 9.777982 4.093629 5.635824 39 H 13.956277 12.175484 11.873788 5.844461 3.485906 40 H 12.524046 11.290490 10.572980 4.860214 3.488904 41 H 10.093042 8.809691 8.125838 2.463782 5.654391 42 H 3.931488 3.305206 2.068721 4.940670 12.118886 43 H 4.149092 2.781714 2.084866 5.093284 12.399509 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617349 1.516418 0.000000 15 C 4.671288 4.121613 2.677687 1.553806 0.000000 16 C 5.078918 5.054115 3.893848 2.587367 1.485177 17 C 5.808357 5.750551 4.987137 3.821165 2.457697 18 C 6.371732 5.878877 5.296744 4.361470 2.818461 19 C 5.794085 4.924887 4.472263 3.852107 2.412325 20 C 4.845210 3.857236 3.147828 2.661542 1.475363 21 C 5.491019 4.794366 2.596848 1.472674 1.574180 22 C 6.620950 6.175798 3.877814 2.617460 2.674384 23 C 8.505672 8.401153 6.079048 4.784818 4.870534 24 C 8.805693 8.377617 6.027104 4.829427 4.734179 25 C 10.207648 9.648537 7.301628 6.183460 5.979938 26 C 11.287373 10.867178 8.477631 7.327528 7.201754 27 C 12.582121 12.060231 9.680641 8.578639 8.381659 28 C 12.898044 12.167766 9.858990 8.844917 8.526644 29 C 11.974367 11.100977 8.875796 7.931925 7.532286 30 C 10.607898 9.796113 7.549446 6.561447 6.196411 31 C 14.299089 13.507592 11.220256 10.243111 9.890434 32 H 1.080202 3.134259 4.461995 4.885000 5.445670 33 H 3.149835 1.080281 2.876447 4.058189 4.417597 34 H 5.159951 5.480446 4.171696 2.768436 2.226750 35 H 7.443080 6.928832 6.316725 5.341897 3.790607 36 H 5.964054 4.894537 2.761018 2.186141 2.209845 37 H 9.275511 9.323654 7.023603 5.725049 5.841751 38 H 11.207793 10.977127 8.574188 7.378756 7.371885 39 H 13.433103 12.999454 10.595687 9.473727 9.323089 40 H 12.410252 11.385761 9.264157 8.416727 7.935196 41 H 9.934285 8.985855 6.838293 5.935310 5.485103 42 H 4.143919 2.666088 1.087416 2.175393 2.895817 43 H 3.893050 3.176950 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636848 3.726711 4.044287 3.615651 2.649894 22 C 3.096314 4.133895 4.643013 4.572932 3.880846 23 C 4.720912 5.567096 6.299808 6.603908 6.139710 24 C 4.842324 5.577543 5.999997 6.180768 5.786184 25 C 6.106177 6.669263 6.902891 7.108076 6.858670 26 C 7.185463 7.738258 8.085976 8.398550 8.166577 27 C 8.395205 8.845928 9.060627 9.374206 9.232113 28 C 8.671331 9.023218 9.011959 9.237253 9.179285 29 C 7.810998 8.135579 7.976589 8.089752 8.045861 30 C 6.495153 6.917349 6.853919 6.941716 6.802551 31 C 10.039973 10.321334 10.227091 10.456811 10.465237 32 H 5.615899 6.274311 6.965800 6.537995 5.694141 33 H 5.520073 6.125505 6.004351 4.883151 3.866477 34 H 1.082884 2.109482 3.402505 3.827953 3.433445 35 H 3.300602 2.195941 1.088185 2.160659 3.330569 36 H 3.478974 4.380941 4.358142 3.684003 2.728038 37 H 5.538272 6.326250 7.149092 7.560661 7.142147 38 H 7.237672 7.865460 8.397050 8.771756 8.476591 39 H 9.261954 9.714801 10.001717 10.371948 10.229821 40 H 8.306291 8.542801 8.202741 8.235069 8.266101 41 H 5.936889 6.332941 6.118640 6.072821 5.935485 42 H 4.305256 5.242187 5.253397 4.230484 2.932722 43 H 4.676236 5.872495 6.281185 5.509592 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540215 1.475023 0.000000 26 C 6.096930 4.721634 3.025055 2.507419 1.400788 27 C 7.281519 5.973486 4.408038 3.778604 2.421870 28 C 7.448668 6.305939 5.209625 4.268496 2.793599 29 C 6.486133 5.516513 4.953217 3.763931 2.421398 30 C 5.124805 4.130418 3.771733 2.484810 1.400264 31 C 8.829766 7.726979 6.623919 5.706901 4.232016 32 H 6.321304 7.339927 9.052544 9.476331 10.909268 33 H 4.999059 6.449848 8.782957 8.594983 9.769447 34 H 2.969138 3.077015 4.280072 4.703073 6.054289 35 H 4.841396 5.243129 6.652509 6.263849 6.981054 36 H 1.085548 2.129266 4.483624 3.906538 4.937328 37 H 4.931064 3.482313 1.080016 2.211308 2.944220 38 H 6.291835 4.839862 2.725626 2.734127 2.161297 39 H 8.227160 6.869153 5.071904 4.655411 3.406643 40 H 6.949113 6.155195 5.896386 4.634514 3.406246 41 H 4.466456 3.729727 4.035383 2.673208 2.145416 42 H 2.752652 4.145293 6.481073 6.199355 7.341290 43 H 3.076891 4.101363 6.080541 6.111890 7.380169 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926645 13.249837 13.639908 12.770320 11.392986 33 H 11.046685 12.169639 12.156919 11.016230 9.767033 34 H 6.987776 8.268431 8.716402 7.998862 6.666659 35 H 8.113888 8.972527 8.842459 7.824455 6.827585 36 H 6.255955 7.319319 7.302888 6.216886 4.927168 37 H 2.915011 4.248631 5.283821 5.309244 4.310801 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874003 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083499 42 H 8.599473 9.712772 9.737414 8.652885 7.386944 43 H 8.469101 9.681002 9.932962 9.029779 7.719476 31 32 33 34 35 31 C 0.000000 32 H 15.055165 0.000000 33 H 13.448027 4.165316 0.000000 34 H 10.114850 5.563434 6.090520 0.000000 35 H 9.972452 8.010235 6.995551 4.185516 0.000000 36 H 8.621954 6.890953 4.865849 3.979688 5.081202 37 H 6.626593 9.742627 9.760786 4.969240 7.443517 38 H 4.587935 11.772313 11.255379 6.879520 8.490210 39 H 2.672045 14.060922 13.147974 9.054615 9.897574 40 H 2.673183 13.251732 11.202833 8.614113 7.985053 41 H 4.603185 10.767600 8.885554 6.259189 6.130148 42 H 11.044855 5.193441 2.568808 4.792211 6.214300 43 H 11.292367 4.797413 3.536026 4.764027 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605420 2.255855 0.000000 39 H 8.318903 4.703387 2.462614 0.000000 40 H 6.540230 6.331026 4.957273 4.297940 0.000000 41 H 4.123419 4.781242 4.293426 4.957438 2.486199 42 H 2.492684 7.489864 8.827338 10.679808 8.921251 43 H 3.226472 6.963453 8.497813 10.548324 9.471220 41 42 43 41 H 0.000000 42 H 6.571088 0.000000 43 H 7.095891 1.782416 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): 0.3255876 0.0636695 0.0617262 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 2864.6320825485 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000048 -0.000036 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1466. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 2637 2496. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3005. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2492 2416. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001688 -0.000000369 -0.000000044 2 9 -0.000000810 -0.000002246 0.000000332 3 9 -0.000001941 0.000001292 -0.000000045 4 8 0.000001069 0.000000789 -0.000000046 5 1 0.000001273 0.000000879 -0.000000333 6 7 -0.000000682 0.000002462 -0.000000324 7 7 0.000000613 0.000001759 -0.000000398 8 7 -0.000000095 0.000002161 -0.000000273 9 7 0.000000190 -0.000000253 0.000000120 10 7 -0.000000245 -0.000002073 0.000000423 11 6 0.000000347 0.000001895 -0.000000292 12 6 -0.000000731 0.000002562 -0.000000411 13 6 0.000000010 0.000002066 -0.000000386 14 6 0.000000261 0.000001106 -0.000000265 15 6 -0.000000603 0.000000430 -0.000000191 16 6 -0.000000035 -0.000000767 0.000000254 17 6 -0.000000873 -0.000001539 0.000000365 18 6 -0.000001721 -0.000001159 0.000000217 19 6 -0.000001718 -0.000000392 0.000000154 20 6 -0.000001823 0.000000500 -0.000000043 21 6 -0.000000096 0.000000605 -0.000000019 22 6 0.000000525 0.000000058 -0.000000164 23 6 0.000001658 -0.000000786 0.000000111 24 6 0.000000807 -0.000000730 0.000000210 25 6 0.000000637 -0.000001055 0.000000135 26 6 0.000001405 -0.000001369 0.000000069 27 6 0.000001146 -0.000001787 0.000000216 28 6 0.000000169 -0.000001553 0.000000299 29 6 -0.000000534 -0.000001102 0.000000139 30 6 -0.000000346 -0.000000935 0.000000134 31 6 -0.000000095 -0.000001932 0.000000206 32 1 0.000000692 0.000001778 -0.000000346 33 1 -0.000001414 0.000002902 -0.000000404 34 1 0.000000503 -0.000000843 0.000000100 35 1 -0.000002488 -0.000001673 0.000000481 36 1 -0.000000587 0.000001097 -0.000000141 37 1 0.000002279 -0.000001376 0.000000118 38 1 0.000002069 -0.000001639 0.000000190 39 1 0.000001646 -0.000002147 0.000000291 40 1 -0.000001254 -0.000000933 0.000000222 41 1 -0.000000847 -0.000000429 0.000000128 42 1 -0.000000652 0.000002275 -0.000000349 43 1 0.000000603 0.000002472 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002902 RMS 0.000001107 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 0.000000071 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= -6.87D-11 DEPred=-1.66D-11 R= 4.13D+00 Trust test= 4.13D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-7.96323593D-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= 2.24700277D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 -0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60287 0.00000 0.00000 -0.00000 -0.00000 2.60287 R15 2.18766 0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 -0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 -0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 -0.00000 0.00000 -0.00000 -0.00000 2.58510 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 -0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A7 2.27677 0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90258 -0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 -0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 -0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 -0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11907 A25 2.10532 0.00000 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1.17346 D78 -1.98083 -0.00000 0.00000 -0.00001 -0.00001 -1.98084 D79 -2.75550 0.00000 0.00000 -0.00001 -0.00001 -2.75551 D80 0.37339 0.00000 0.00000 -0.00001 -0.00001 0.37338 D81 0.01167 -0.00000 0.00000 0.00000 0.00000 0.01168 D82 -3.13821 0.00000 0.00000 0.00000 0.00000 -3.13821 D83 -3.12471 -0.00000 0.00000 0.00001 0.00001 -3.12470 D84 0.00860 0.00000 0.00000 0.00001 0.00001 0.00860 D85 -3.00728 0.00000 0.00000 0.00007 0.00007 -3.00721 D86 0.13501 0.00000 0.00000 0.00007 0.00007 0.13508 D87 0.14295 0.00000 0.00000 0.00007 0.00007 0.14302 D88 -2.99794 0.00000 0.00000 0.00007 0.00007 -2.99787 D89 -3.13341 -0.00000 0.00000 0.00000 0.00000 -3.13341 D90 0.01837 0.00000 0.00000 0.00001 0.00001 0.01838 D91 0.00748 -0.00000 0.00000 0.00000 0.00000 0.00749 D92 -3.12392 0.00000 0.00000 0.00001 0.00001 -3.12391 D93 3.13491 -0.00000 0.00000 -0.00000 -0.00000 3.13491 D94 -0.00544 0.00000 0.00000 -0.00000 -0.00000 -0.00545 D95 -0.00599 -0.00000 0.00000 -0.00000 -0.00000 -0.00600 D96 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14050 D99 3.12769 -0.00000 0.00000 -0.00001 -0.00001 3.12768 D100 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00898 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14006 -0.00000 0.00000 0.00000 0.00000 -3.14006 D103 3.13534 -0.00000 0.00000 -0.00000 -0.00000 3.13533 D104 -0.00337 -0.00000 0.00000 -0.00000 -0.00000 -0.00337 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.543703D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582835 5.331223 7.264127 2 9 0 -1.125981 7.965021 3.820191 3 9 0 3.877153 9.621360 3.832085 4 8 0 3.100019 5.639935 4.899413 5 1 0 3.275040 5.388970 3.970573 6 7 0 5.296559 7.400526 0.961302 7 7 0 4.416015 5.999711 2.488760 8 7 0 4.967716 7.072020 3.097039 9 7 0 2.037239 7.549117 8.475043 10 7 0 -0.334685 9.377283 15.478935 11 6 0 4.635386 6.244767 1.209165 12 6 0 5.483611 7.895675 2.170868 13 6 0 4.926126 7.189476 4.545758 14 6 0 3.519068 6.945276 5.055738 15 6 0 2.407038 8.020761 4.910693 16 6 0 1.047496 7.532838 4.565260 17 6 0 0.103339 8.392384 4.139240 18 6 0 0.339813 9.824253 4.264382 19 6 0 1.628927 10.191383 4.201983 20 6 0 2.656170 9.361260 4.347055 21 6 0 3.043494 7.598254 6.287086 22 6 0 2.260627 6.935975 7.350804 23 6 0 0.956745 5.544727 8.846177 24 6 0 1.298755 6.773338 9.341061 25 6 0 0.947358 7.316158 10.666790 26 6 0 0.338773 6.517152 11.643223 27 6 0 0.005339 7.042927 12.881152 28 6 0 0.283821 8.385901 13.160694 29 6 0 0.896838 9.192562 12.196405 30 6 0 1.224895 8.656970 10.959935 31 6 0 -0.058794 8.935545 14.445043 32 1 0 4.306285 5.565822 0.436143 33 1 0 5.967381 8.828017 2.423276 34 1 0 0.817116 6.480132 4.671901 35 1 0 -0.478026 10.459551 4.598574 36 1 0 3.666291 8.391673 6.688365 37 1 0 0.375543 4.764145 9.314505 38 1 0 0.130106 5.471782 11.442407 39 1 0 -0.464687 6.421742 13.635185 40 1 0 1.110804 10.231598 12.420643 41 1 0 1.699737 9.271360 10.204275 42 1 0 5.297169 8.175345 4.815685 43 1 0 5.570549 6.422085 4.984058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112266 0.000000 3 F 5.953829 5.270195 0.000000 4 O 2.826486 4.942654 4.194625 0.000000 5 H 3.703294 5.101730 4.277248 0.977936 0.000000 6 N 7.602589 7.052725 3.897206 4.840784 4.145915 7 N 5.592666 6.029003 3.900158 2.769933 1.967384 8 N 5.643794 6.201092 2.868580 2.964407 2.541825 9 N 2.567461 5.643278 5.407082 4.190419 5.146711 10 N 9.355777 11.770596 12.387424 11.734192 12.703509 11 C 6.842162 6.555157 4.342350 4.042413 3.195044 12 C 6.908961 6.812619 2.884153 4.267884 3.794772 13 C 4.692572 6.144585 2.742943 2.420913 2.509730 14 C 3.351290 4.913547 2.964284 1.379839 1.912910 15 C 3.667639 3.697908 2.426222 2.479654 2.926359 16 C 3.523858 2.337929 3.592552 2.812044 3.148297 17 C 4.617849 1.340022 3.980753 4.139315 4.371342 18 C 5.543544 2.408858 3.569429 5.052773 5.326689 19 C 5.744562 3.562579 2.348674 4.833860 5.081969 20 C 5.089455 4.065924 1.350425 3.788188 4.037800 21 C 2.868372 4.858458 3.288614 2.400801 3.209483 22 C 1.744174 4.999328 4.712307 2.897175 3.853339 23 C 1.714776 5.954503 7.091463 4.492175 5.400950 24 C 2.544416 6.146500 6.716263 4.925180 5.887641 25 C 3.990227 7.183013 7.785298 6.380150 7.346528 26 C 4.704318 8.089602 9.119766 7.339821 8.292407 27 C 6.080246 9.177753 10.174717 8.674882 9.634569 28 C 6.766684 9.455669 10.072803 9.149867 10.118662 29 C 6.301421 8.704000 8.889770 8.409594 9.369497 30 C 4.984748 7.548599 7.666209 7.024850 7.983364 31 C 8.200710 10.722326 11.340057 10.581030 11.550201 32 H 7.354833 6.835017 5.306973 4.623997 3.686047 33 H 7.408485 7.280929 2.642572 4.951454 4.633560 34 H 2.936996 2.589582 4.465023 2.443223 2.779188 35 H 6.136128 2.692286 4.500850 6.010126 6.339612 36 H 3.746818 5.601279 3.116879 3.330628 4.068870 37 H 2.446055 6.533580 8.118543 5.261446 6.111881 38 H 4.425856 8.117399 9.443324 7.187450 8.107143 39 H 6.780262 9.957566 11.188829 9.467421 10.414264 40 H 7.129246 9.171060 9.043695 9.033784 9.976906 41 H 4.917603 7.102657 6.743030 6.579484 7.510897 42 H 5.280168 6.503238 2.252748 3.356008 3.545012 43 H 4.721288 6.969846 3.798683 2.592768 2.713640 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350639 0.000000 9 N 8.191554 6.625316 6.143146 0.000000 10 N 15.696501 14.238040 13.665322 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825898 15.431804 12 C 1.320307 2.198976 1.342515 7.193066 14.599739 13 C 3.609721 2.430431 1.454067 4.890224 12.328706 14 C 4.486773 2.878886 2.439497 3.775194 11.375812 15 C 4.932719 3.739838 3.278188 3.614386 11.002042 16 C 5.573199 4.243730 4.211430 4.033145 11.154403 17 C 6.168679 5.200782 5.147009 4.821852 11.390811 18 C 6.430717 5.864757 5.509533 5.078106 11.243706 19 C 5.634041 5.317246 4.700940 5.040568 11.475547 20 C 4.720112 4.224965 3.485169 4.550519 11.526674 21 C 5.786137 4.343551 3.762439 2.408759 9.953247 22 C 7.089318 5.400163 5.043943 1.299907 8.874803 23 C 9.189627 7.251918 7.174475 2.307117 7.768511 24 C 9.305706 7.567684 7.248331 1.377382 6.864558 25 C 10.635750 8.980244 8.574614 2.458834 5.389676 26 C 11.809464 10.034732 9.735104 3.739934 4.831830 27 C 13.046367 11.337732 10.970637 4.878385 3.509033 28 C 13.225872 11.690129 11.177759 5.072476 2.596079 29 C 12.198217 10.808204 10.191526 4.224922 3.510808 30 C 10.868751 9.434250 8.851322 2.839353 4.834512 31 C 14.589289 13.099455 12.550526 6.477379 1.157662 32 H 2.150017 2.100842 3.128337 8.585216 16.197266 33 H 2.150605 3.226506 2.129980 7.328403 14.507514 34 H 5.889065 4.236624 4.478616 4.134648 11.247760 35 H 7.478851 6.949325 6.586810 5.461153 10.934994 36 H 6.036506 4.890834 4.041388 2.560454 9.708416 37 H 10.047035 8.027629 8.066673 3.349925 7.732119 38 H 11.843389 9.940599 9.777954 4.093620 5.635825 39 H 13.956263 12.175473 11.873768 5.844457 3.485906 40 H 12.524057 11.290509 10.572998 4.860221 3.488903 41 H 10.093053 8.809712 8.125859 2.463793 5.654390 42 H 3.931490 3.305207 2.068721 4.940669 12.118884 43 H 4.149094 2.781701 2.084865 5.093276 12.399493 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539608 0.000000 14 C 4.066079 3.617341 1.516419 0.000000 15 C 4.671295 4.121600 2.677689 1.553807 0.000000 16 C 5.078922 5.054095 3.893848 2.587367 1.485176 17 C 5.808360 5.750524 4.987135 3.821164 2.457697 18 C 6.371736 5.878849 5.296744 4.361469 2.818461 19 C 5.794095 4.924864 4.472265 3.852108 2.412328 20 C 4.845223 3.857221 3.147830 2.661542 1.475362 21 C 5.491022 4.794359 2.596850 1.472674 1.574181 22 C 6.620950 6.175791 3.877813 2.617459 2.674386 23 C 8.505669 8.401144 6.079045 4.784816 4.870537 24 C 8.805693 8.377609 6.027100 4.829425 4.734186 25 C 10.207649 9.648530 7.301622 6.183458 5.979949 26 C 11.287366 10.867161 8.477608 7.327518 7.201772 27 C 12.582117 12.060216 9.680620 8.578632 8.381678 28 C 12.898047 12.167761 9.858984 8.844916 8.526658 29 C 11.974376 11.100982 8.875806 7.931930 7.532292 30 C 10.607906 9.796118 7.549458 6.561453 6.196414 31 C 14.299093 13.507588 11.220251 10.243110 9.890449 32 H 1.080202 3.134259 4.461994 4.885004 5.445683 33 H 3.149835 1.080281 2.876449 4.058178 4.417573 34 H 5.159954 5.480429 4.171696 2.768436 2.226749 35 H 7.443083 6.928804 6.316727 5.341899 3.790608 36 H 5.964058 4.894532 2.761020 2.186140 2.209844 37 H 9.275507 9.323646 7.023602 5.725048 5.841753 38 H 11.207778 10.977099 8.574150 7.378739 7.371906 39 H 13.433094 12.999434 10.595658 9.473716 9.323112 40 H 12.410267 11.385775 9.264179 8.416738 7.935198 41 H 9.934300 8.985869 6.838322 5.935324 5.485097 42 H 4.143920 2.666089 1.087415 2.175394 2.895821 43 H 3.893043 3.176958 1.093744 2.118358 3.545271 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745523 2.359609 1.341825 0.000000 20 C 2.445112 2.738403 2.363621 1.328675 0.000000 21 C 2.636849 3.726714 4.044292 3.615657 2.649893 22 C 3.096319 4.133904 4.643024 4.572942 3.880847 23 C 4.720919 5.567110 6.299825 6.603922 6.139713 24 C 4.842340 5.577569 6.000027 6.180790 5.786192 25 C 6.106198 6.669299 6.902933 7.108107 6.858683 26 C 7.185505 7.738326 8.086051 8.398602 8.166600 27 C 8.395247 8.845997 9.060705 9.374261 9.232138 28 C 8.671356 9.023262 9.012012 9.237293 9.179303 29 C 7.811003 8.135591 7.976610 8.089770 8.045869 30 C 6.495153 6.917353 6.853929 6.941727 6.802555 31 C 10.039999 10.321380 10.227148 10.456854 10.465258 32 H 5.615911 6.274323 6.965812 6.538013 5.694160 33 H 5.520041 6.125463 6.004305 4.883109 3.866445 34 H 1.082884 2.109482 3.402504 3.827956 3.433445 35 H 3.300603 2.195940 1.088186 2.160659 3.330568 36 H 3.478974 4.380943 4.358146 3.684006 2.728036 37 H 5.538277 6.326261 7.149105 7.560672 7.142149 38 H 7.237728 7.865550 8.397144 8.771820 8.476618 39 H 9.262007 9.714889 10.001812 10.372015 10.229852 40 H 8.306285 8.542794 8.202741 8.235074 8.266103 41 H 5.936866 6.332910 6.118613 6.072805 5.935476 42 H 4.305258 5.242190 5.253400 4.230489 2.932727 43 H 4.676235 5.872493 6.281184 5.509594 4.187855 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540214 1.475022 0.000000 26 C 6.096925 4.721630 3.025056 2.507418 1.400788 27 C 7.281516 5.973483 4.408038 3.778603 2.421869 28 C 7.448669 6.305939 5.209622 4.268495 2.793598 29 C 6.486139 5.516516 4.953213 3.763930 2.421398 30 C 5.124812 4.130422 3.771728 2.484810 1.400264 31 C 8.829767 7.726979 6.623916 5.706900 4.232015 32 H 6.321310 7.339930 9.052543 9.476334 10.909271 33 H 4.999046 6.449836 8.782946 8.594972 9.769436 34 H 2.969138 3.077018 4.280077 4.703084 6.054304 35 H 4.841404 5.243145 6.652533 6.263889 6.981109 36 H 1.085548 2.129266 4.483625 3.906537 4.937327 37 H 4.931065 3.482313 1.080016 2.211307 2.944217 38 H 6.291824 4.839855 2.725631 2.734125 2.161296 39 H 8.227154 6.869149 5.071905 4.655410 3.406643 40 H 6.949123 6.155200 5.896380 4.634513 3.406245 41 H 4.466468 3.729734 4.035377 2.673209 2.145417 42 H 2.752655 4.145294 6.481073 6.199353 7.341287 43 H 3.076892 4.101360 6.080535 6.111880 7.380156 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455986 1.438417 2.456758 3.724438 32 H 11.926643 13.249838 13.639914 12.770330 11.392996 33 H 11.046663 12.169620 12.156911 11.016232 9.767035 34 H 6.987812 8.268465 8.716419 7.998862 6.666654 35 H 8.113985 8.972628 8.842530 7.824484 6.827601 36 H 6.255943 7.319309 7.302888 6.216896 4.927180 37 H 2.915015 4.248631 5.283815 5.309234 4.310792 38 H 1.084743 2.134022 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874003 40 H 3.872664 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873315 3.395478 2.149288 1.083500 42 H 8.599452 9.712754 9.737411 8.652900 7.386961 43 H 8.469061 9.680965 9.932948 9.029788 7.719490 31 32 33 34 35 31 C 0.000000 32 H 15.055172 0.000000 33 H 13.448019 4.165316 0.000000 34 H 10.114868 5.563444 6.090494 0.000000 35 H 9.972527 8.010246 6.995505 4.185516 0.000000 36 H 8.621954 6.890959 4.865840 3.979688 5.081211 37 H 6.626586 9.742624 9.760776 4.969242 7.443536 38 H 4.587936 11.772305 11.255346 6.879571 8.490330 39 H 2.672045 14.060920 13.147949 9.054660 9.897697 40 H 2.673183 13.251747 11.202845 8.614102 7.985055 41 H 4.603185 10.767614 8.885566 6.259164 6.130117 42 H 11.044853 5.193443 2.568810 4.792213 6.214307 43 H 11.292352 4.797404 3.536042 4.764026 7.282512 36 37 38 39 40 36 H 0.000000 37 H 5.557391 0.000000 38 H 6.605398 2.255872 0.000000 39 H 8.318888 4.703391 2.462615 0.000000 40 H 6.540248 6.331014 4.957274 4.297940 0.000000 41 H 4.123446 4.781231 4.293426 4.957439 2.486199 42 H 2.492688 7.489865 8.827301 10.679779 8.921279 43 H 3.226475 6.963449 8.497751 10.548273 9.471247 41 42 43 41 H 0.000000 42 H 6.571124 0.000000 43 H 7.095930 1.782416 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): 0.3255869 0.0636695 0.0617261 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 2864.6314676076 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000074 0.000054 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 418. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2413 1999. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 418. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3180 1068. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001562 -0.000000545 0.000000038 2 9 -0.000000569 -0.000002212 0.000000452 3 9 -0.000001736 0.000001359 -0.000000185 4 8 0.000001296 0.000000673 -0.000000425 5 1 0.000001145 0.000000924 -0.000000018 6 7 -0.000000386 0.000002445 -0.000000441 7 7 0.000000627 0.000001831 -0.000000246 8 7 -0.000000066 0.000002113 -0.000000513 9 7 0.000000208 -0.000000017 -0.000000086 10 7 -0.000000306 -0.000002120 0.000000338 11 6 0.000000186 0.000002037 -0.000000397 12 6 -0.000000837 0.000002514 -0.000000281 13 6 0.000000010 0.000002042 -0.000000253 14 6 0.000000113 0.000000949 -0.000000129 15 6 -0.000000447 0.000000205 0.000000179 16 6 -0.000000354 -0.000000659 0.000000059 17 6 -0.000000794 -0.000001291 0.000000170 18 6 -0.000002048 -0.000001029 0.000000388 19 6 -0.000002610 -0.000000300 0.000000173 20 6 -0.000001298 0.000000399 0.000000036 21 6 -0.000000027 0.000000752 -0.000000208 22 6 0.000000521 0.000000047 0.000000128 23 6 0.000001721 -0.000001110 0.000000022 24 6 0.000000949 -0.000000659 -0.000000082 25 6 0.000000638 -0.000000940 0.000000102 26 6 0.000001242 -0.000001621 0.000000259 27 6 0.000001018 -0.000001740 0.000000282 28 6 0.000000137 -0.000001569 0.000000286 29 6 -0.000000502 -0.000001080 0.000000305 30 6 -0.000000217 -0.000000733 0.000000141 31 6 0.000000010 -0.000001835 0.000000323 32 1 0.000000648 0.000001753 -0.000000317 33 1 -0.000001415 0.000002832 -0.000000395 34 1 0.000000527 -0.000000869 0.000000116 35 1 -0.000002160 -0.000001909 0.000000366 36 1 -0.000000626 0.000001004 -0.000000145 37 1 0.000002302 -0.000001344 0.000000068 38 1 0.000002003 -0.000001582 0.000000133 39 1 0.000001597 -0.000002100 0.000000227 40 1 -0.000001205 -0.000000992 0.000000222 41 1 -0.000000767 -0.000000481 0.000000114 42 1 -0.000000692 0.000002324 -0.000000355 43 1 0.000000601 0.000002535 -0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002832 RMS 0.000001103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000071 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= 4.55D-12 DEPred=-3.54D-11 R=-1.28D-01 Trust test=-1.28D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52126 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-8.65996105D-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: 0.47604 0.52396 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 -0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 -0.00000 0.00000 -0.00000 2.53227 R4 2.55193 0.00000 -0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 0.00000 -0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 -0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 -0.00000 0.00000 2.49668 R11 2.53699 -0.00000 -0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 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-0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 -0.00000 0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 -0.00000 0.00000 -0.00000 0.00091 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 0.000022 0.000004 NO Predicted change in Energy=-3.025186D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582857 5.331212 7.264134 2 9 0 -1.125987 7.965005 3.820213 3 9 0 3.877140 9.621359 3.832074 4 8 0 3.100029 5.639931 4.899412 5 1 0 3.275043 5.388970 3.970571 6 7 0 5.296561 7.400534 0.961297 7 7 0 4.416005 5.999724 2.488753 8 7 0 4.967715 7.072028 3.097034 9 7 0 2.037243 7.549115 8.475042 10 7 0 -0.334700 9.377297 15.478923 11 6 0 4.635378 6.244780 1.209158 12 6 0 5.483616 7.895680 2.170864 13 6 0 4.926128 7.189481 4.545753 14 6 0 3.519073 6.945275 5.055737 15 6 0 2.407039 8.020756 4.910696 16 6 0 1.047496 7.532828 4.565268 17 6 0 0.103334 8.392371 4.139255 18 6 0 0.339803 9.824241 4.264399 19 6 0 1.628915 10.191374 4.201993 20 6 0 2.656163 9.361256 4.347056 21 6 0 3.043500 7.598250 6.287087 22 6 0 2.260637 6.935970 7.350807 23 6 0 0.956763 5.544718 8.846183 24 6 0 1.298763 6.773334 9.341063 25 6 0 0.947360 7.316157 10.666789 26 6 0 0.338740 6.517164 11.643210 27 6 0 0.005303 7.042943 12.881136 28 6 0 0.283815 8.385909 13.160688 29 6 0 0.896866 9.192557 12.196411 30 6 0 1.224926 8.656962 10.959942 31 6 0 -0.058804 8.935556 14.445034 32 1 0 4.306271 5.565840 0.436135 33 1 0 5.967394 8.828018 2.423274 34 1 0 0.817121 6.480121 4.671909 35 1 0 -0.478035 10.459536 4.598600 36 1 0 3.666296 8.391671 6.688365 37 1 0 0.375569 4.764133 9.314514 38 1 0 0.130046 5.471801 11.442386 39 1 0 -0.464751 6.421767 13.635159 40 1 0 1.110855 10.231587 12.420655 41 1 0 1.699794 9.271343 10.204292 42 1 0 5.297166 8.175353 4.815679 43 1 0 5.570556 6.422094 4.984051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112268 0.000000 3 F 5.953833 5.270193 0.000000 4 O 2.826487 4.942656 4.194625 0.000000 5 H 3.703295 5.101728 4.277244 0.977936 0.000000 6 N 7.602595 7.052741 3.897202 4.840788 4.145921 7 N 5.592666 6.028996 3.900145 2.769932 1.967384 8 N 5.643796 6.201096 2.868576 2.964409 2.541828 9 N 2.567461 5.643263 5.407085 4.190421 5.146711 10 N 9.355778 11.770566 12.387424 11.734194 12.703510 11 C 6.842165 6.555159 4.342338 4.042414 3.195047 12 C 6.908966 6.812636 2.884156 4.267888 3.794777 13 C 4.692571 6.144586 2.742944 2.420913 2.509733 14 C 3.351291 4.913547 2.964285 1.379840 1.912909 15 C 3.667641 3.697909 2.426222 2.479655 2.926357 16 C 3.523861 2.337929 3.592551 2.812045 3.148294 17 C 4.617851 1.340022 3.980752 4.139317 4.371340 18 C 5.543545 2.408859 3.569429 5.052775 5.326687 19 C 5.744562 3.562578 2.348674 4.833860 5.081966 20 C 5.089458 4.065924 1.350424 3.788188 4.037798 21 C 2.868373 4.858456 3.288618 2.400802 3.209483 22 C 1.744174 4.999322 4.712311 2.897176 3.853339 23 C 1.714776 5.954495 7.091466 4.492177 5.400951 24 C 2.544416 6.146484 6.716266 4.925182 5.887642 25 C 3.990228 7.182991 7.785299 6.380153 7.346529 26 C 4.704318 8.089558 9.119767 7.339827 8.292411 27 C 6.080247 9.177708 10.174717 8.674888 9.634573 28 C 6.766685 9.455642 10.072803 9.149870 10.118663 29 C 6.301422 8.703993 8.889771 8.409593 9.369495 30 C 4.984749 7.548597 7.666212 7.024849 7.983362 31 C 8.200711 10.722297 11.340057 10.581033 11.550203 32 H 7.354836 6.835014 5.306957 4.623998 3.686048 33 H 7.408491 7.280954 2.642588 4.951458 4.633566 34 H 2.937000 2.589582 4.465022 2.443225 2.779185 35 H 6.136126 2.692287 4.500850 6.010126 6.339610 36 H 3.746817 5.601277 3.116887 3.330628 4.068869 37 H 2.446054 6.533574 8.118546 5.261447 6.111882 38 H 4.425857 8.117339 9.443325 7.187459 8.107151 39 H 6.780263 9.957509 11.188829 9.467428 10.414269 40 H 7.129247 9.171066 9.043696 9.033782 9.976902 41 H 4.917604 7.102677 6.743034 6.579480 7.510893 42 H 5.280167 6.503237 2.252751 3.356008 3.545014 43 H 4.721287 6.969848 3.798685 2.592768 2.713645 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191557 6.625314 6.143147 0.000000 10 N 15.696502 14.238038 13.665323 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825897 15.431803 12 C 1.320307 2.198976 1.342515 7.193070 14.599741 13 C 3.609721 2.430431 1.454067 4.890226 12.328709 14 C 4.486777 2.878882 2.439497 3.775194 11.375813 15 C 4.932724 3.739830 3.278188 3.614382 11.002035 16 C 5.573209 4.243722 4.211432 4.033137 11.154389 17 C 6.168693 5.200775 5.147012 4.821839 11.390787 18 C 6.430730 5.864749 5.509536 5.078092 11.243676 19 C 5.634050 5.317236 4.700940 5.040557 11.475524 20 C 4.720117 4.224954 3.485168 4.550515 11.526664 21 C 5.786140 4.343547 3.762439 2.408758 9.953246 22 C 7.089322 5.400161 5.043943 1.299907 8.874803 23 C 9.189632 7.251918 7.174477 2.307117 7.768512 24 C 9.305710 7.567683 7.248332 1.377382 6.864558 25 C 10.635753 8.980243 8.574616 2.458834 5.389677 26 C 11.809471 10.034736 9.735112 3.739936 4.831830 27 C 13.046373 11.337735 10.970644 4.878386 3.509033 28 C 13.225873 11.690127 11.177761 5.072476 2.596079 29 C 12.198215 10.808198 10.191522 4.224920 3.510808 30 C 10.868750 9.434244 8.851317 2.839351 4.834512 31 C 14.589290 13.099454 12.550527 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585214 16.197262 33 H 2.150605 3.226506 2.129980 7.328409 14.507518 34 H 5.889074 4.236617 4.478618 4.134642 11.247750 35 H 7.478865 6.949317 6.586813 5.461134 10.934955 36 H 6.036507 4.890830 4.041387 2.560455 9.708416 37 H 10.047040 8.027629 8.066675 3.349925 7.732122 38 H 11.843400 9.940609 9.777969 4.093625 5.635825 39 H 13.956271 12.175479 11.873778 5.844459 3.485906 40 H 12.524052 11.290499 10.572989 4.860217 3.488903 41 H 10.093048 8.809702 8.125848 2.463787 5.654390 42 H 3.931489 3.305207 2.068721 4.940669 12.118885 43 H 4.149093 2.781708 2.084866 5.093279 12.399501 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066079 3.617346 1.516419 0.000000 15 C 4.671292 4.121608 2.677688 1.553807 0.000000 16 C 5.078921 5.054106 3.893848 2.587367 1.485176 17 C 5.808360 5.750539 4.987136 3.821164 2.457697 18 C 6.371735 5.878865 5.296744 4.361470 2.818461 19 C 5.794090 4.924877 4.472264 3.852107 2.412326 20 C 4.845216 3.857229 3.147829 2.661542 1.475362 21 C 5.491021 4.794363 2.596849 1.472674 1.574181 22 C 6.620950 6.175795 3.877814 2.617459 2.674385 23 C 8.505671 8.401149 6.079046 4.784817 4.870536 24 C 8.805694 8.377613 6.027102 4.829426 4.734183 25 C 10.207649 9.648534 7.301625 6.183459 5.979943 26 C 11.287370 10.867170 8.477620 7.327523 7.201763 27 C 12.582119 12.060224 9.680631 8.578636 8.381668 28 C 12.898046 12.167764 9.858987 8.844917 8.526651 29 C 11.974372 11.100980 8.875801 7.931927 7.532289 30 C 10.607902 9.796116 7.549452 6.561450 6.196412 31 C 14.299091 13.507591 11.220254 10.243111 9.890441 32 H 1.080202 3.134259 4.461994 4.885002 5.445677 33 H 3.149835 1.080281 2.876448 4.058184 4.417587 34 H 5.159954 5.480439 4.171696 2.768436 2.226750 35 H 7.443082 6.928820 6.316726 5.341898 3.790607 36 H 5.964056 4.894535 2.761019 2.186141 2.209844 37 H 9.275510 9.323651 7.023602 5.725049 5.841753 38 H 11.207786 10.977114 8.574170 7.378748 7.371895 39 H 13.433099 12.999445 10.595673 9.473722 9.323100 40 H 12.410260 11.385768 9.264168 8.416732 7.935197 41 H 9.934292 8.985862 6.838307 5.935317 5.485100 42 H 4.143919 2.666088 1.087416 2.175393 2.895819 43 H 3.893047 3.176954 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745521 2.359607 1.341824 0.000000 20 C 2.445112 2.738404 2.363622 1.328675 0.000000 21 C 2.636848 3.726712 4.044289 3.615654 2.649894 22 C 3.096316 4.133899 4.643019 4.572937 3.880847 23 C 4.720916 5.567103 6.299817 6.603916 6.139712 24 C 4.842332 5.577556 6.000012 6.180779 5.786188 25 C 6.106187 6.669281 6.902912 7.108092 6.858677 26 C 7.185483 7.738291 8.086013 8.398576 8.166588 27 C 8.395225 8.845962 9.060665 9.374233 9.232126 28 C 8.671343 9.023240 9.011985 9.237273 9.179294 29 C 7.811000 8.135585 7.976600 8.089761 8.045865 30 C 6.495153 6.917351 6.853924 6.941722 6.802553 31 C 10.039985 10.321356 10.227119 10.456833 10.465248 32 H 5.615906 6.274318 6.965807 6.538004 5.694150 33 H 5.520059 6.125486 6.004331 4.883132 3.866463 34 H 1.082884 2.109482 3.402504 3.827954 3.433445 35 H 3.300603 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380942 4.358144 3.684005 2.728037 37 H 5.538275 6.326257 7.149100 7.560667 7.142148 38 H 7.237699 7.865504 8.397096 8.771788 8.476605 39 H 9.261980 9.714844 10.001764 10.371982 10.229837 40 H 8.306288 8.542798 8.202741 8.235072 8.266102 41 H 5.936878 6.332925 6.118627 6.072814 5.935481 42 H 4.305257 5.242189 5.253398 4.230486 2.932725 43 H 4.676235 5.872494 6.281185 5.509593 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540215 1.475022 0.000000 26 C 6.096928 4.721632 3.025056 2.507419 1.400788 27 C 7.281517 5.973485 4.408038 3.778604 2.421870 28 C 7.448668 6.305939 5.209623 4.268496 2.793599 29 C 6.486136 5.516515 4.953215 3.763931 2.421398 30 C 5.124808 4.130420 3.771731 2.484810 1.400264 31 C 8.829766 7.726979 6.623918 5.706900 4.232015 32 H 6.321307 7.339929 9.052545 9.476333 10.909270 33 H 4.999053 6.449843 8.782952 8.594978 9.769442 34 H 2.969137 3.077016 4.280075 4.703078 6.054296 35 H 4.841400 5.243137 6.652522 6.263869 6.981081 36 H 1.085548 2.129266 4.483625 3.906538 4.937327 37 H 4.931064 3.482313 1.080016 2.211308 2.944219 38 H 6.291829 4.839858 2.725628 2.734126 2.161297 39 H 8.227157 6.869151 5.071904 4.655411 3.406643 40 H 6.949118 6.155197 5.896383 4.634514 3.406246 41 H 4.466462 3.729731 4.035380 2.673208 2.145417 42 H 2.752653 4.145293 6.481073 6.199354 7.341288 43 H 3.076891 4.101361 6.080538 6.111885 7.380162 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926645 13.249838 13.639912 12.770325 11.392991 33 H 11.046674 12.169630 12.156915 11.016231 9.767035 34 H 6.987793 8.268447 8.716410 7.998862 6.666656 35 H 8.113936 8.972577 8.842494 7.824469 6.827593 36 H 6.255949 7.319314 7.302888 6.216891 4.927174 37 H 2.915013 4.248631 5.283818 5.309239 4.310796 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874003 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083500 42 H 8.599463 9.712763 9.737412 8.652892 7.386952 43 H 8.469081 9.680984 9.932955 9.029783 7.719482 31 32 33 34 35 31 C 0.000000 32 H 15.055169 0.000000 33 H 13.448023 4.165316 0.000000 34 H 10.114859 5.563440 6.090509 0.000000 35 H 9.972489 8.010241 6.995531 4.185516 0.000000 36 H 8.621954 6.890956 4.865845 3.979688 5.081207 37 H 6.626589 9.742626 9.760782 4.969241 7.443527 38 H 4.587936 11.772309 11.255364 6.879545 8.490269 39 H 2.672045 14.060921 13.147962 9.054637 9.897634 40 H 2.673183 13.251740 11.202839 8.614107 7.985054 41 H 4.603185 10.767607 8.885560 6.259177 6.130133 42 H 11.044854 5.193442 2.568809 4.792212 6.214303 43 H 11.292359 4.797409 3.536033 4.764027 7.282511 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605409 2.255863 0.000000 39 H 8.318896 4.703389 2.462615 0.000000 40 H 6.540239 6.331020 4.957273 4.297940 0.000000 41 H 4.123432 4.781237 4.293426 4.957438 2.486199 42 H 2.492686 7.489864 8.827320 10.679794 8.921264 43 H 3.226473 6.963450 8.497782 10.548299 9.471233 41 42 43 41 H 0.000000 42 H 6.571106 0.000000 43 H 7.095909 1.782416 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): 0.3255872 0.0636695 0.0617262 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 2864.6317194438 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000038 -0.000028 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2169 437. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3229 3105. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 3 cycles NFock= 3 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 0.000001622 -0.000000448 -0.000000033 2 9 -0.000000450 -0.000002179 0.000000449 3 9 -0.000001688 0.000001342 -0.000000164 4 8 0.000001105 0.000000704 -0.000000139 5 1 0.000001242 0.000000912 -0.000000259 6 7 -0.000000636 0.000002379 -0.000000313 7 7 0.000000597 0.000001634 -0.000000369 8 7 -0.000000124 0.000002147 -0.000000204 9 7 0.000000217 -0.000000152 0.000000102 10 7 -0.000000251 -0.000002113 0.000000364 11 6 0.000000367 0.000002106 -0.000000398 12 6 -0.000000757 0.000002572 -0.000000584 13 6 0.000000027 0.000002047 -0.000000333 14 6 0.000000285 0.000000953 -0.000000235 15 6 -0.000000459 0.000000192 0.000000119 16 6 -0.000000416 -0.000000683 0.000000059 17 6 -0.000001011 -0.000001230 0.000000208 18 6 -0.000001856 -0.000001263 0.000000334 19 6 -0.000002376 -0.000000335 0.000000187 20 6 -0.000001566 0.000000611 -0.000000024 21 6 -0.000000102 0.000000656 -0.000000098 22 6 0.000000475 0.000000017 -0.000000051 23 6 0.000001687 -0.000000875 0.000000076 24 6 0.000000859 -0.000000725 0.000000066 25 6 0.000000634 -0.000001025 0.000000119 26 6 0.000001372 -0.000001467 0.000000118 27 6 0.000001094 -0.000001944 0.000000192 28 6 0.000000199 -0.000001615 0.000000149 29 6 -0.000000466 -0.000001005 0.000000062 30 6 -0.000000316 -0.000000867 0.000000120 31 6 -0.000000148 -0.000001749 0.000000570 32 1 0.000000689 0.000001774 -0.000000287 33 1 -0.000001412 0.000002904 -0.000000372 34 1 0.000000528 -0.000000950 0.000000137 35 1 -0.000002254 -0.000001830 0.000000386 36 1 -0.000000556 0.000001122 -0.000000129 37 1 0.000002297 -0.000001348 0.000000084 38 1 0.000002067 -0.000001610 0.000000185 39 1 0.000001640 -0.000002137 0.000000317 40 1 -0.000001262 -0.000000920 0.000000240 41 1 -0.000000844 -0.000000439 0.000000117 42 1 -0.000000657 0.000002359 -0.000000338 43 1 0.000000606 0.000002478 -0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002904 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 0.000000289 RMS 0.000000056 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= 4.14D-11 DEPred=-3.03D-11 R=-1.37D+00 Trust test=-1.37D+00 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-5.39174417D-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: 0.56286 0.43714 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 -0.00000 0.00000 0.00000 3.29601 R2 3.24046 0.00000 0.00000 -0.00000 0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60752 0.00000 -0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 -0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 -0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 0.00000 -0.00000 0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 -0.00000 0.00000 -0.00000 2.74779 R13 2.45647 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-0.00000 -0.00000 -0.00133 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 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=-1.244408D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582845 5.331216 7.264131 2 9 0 -1.125985 7.965013 3.820203 3 9 0 3.877145 9.621360 3.832079 4 8 0 3.100024 5.639932 4.899411 5 1 0 3.275041 5.388969 3.970570 6 7 0 5.296563 7.400532 0.961300 7 7 0 4.416011 5.999719 2.488755 8 7 0 4.967716 7.072025 3.097036 9 7 0 2.037240 7.549115 8.475042 10 7 0 -0.334691 9.377293 15.478928 11 6 0 4.635384 6.244775 1.209161 12 6 0 5.483615 7.895678 2.170867 13 6 0 4.926127 7.189479 4.545755 14 6 0 3.519070 6.945275 5.055737 15 6 0 2.407038 8.020757 4.910695 16 6 0 1.047496 7.532832 4.565263 17 6 0 0.103336 8.392377 4.139249 18 6 0 0.339806 9.824246 4.264395 19 6 0 1.628919 10.191378 4.201992 20 6 0 2.656165 9.361258 4.347057 21 6 0 3.043496 7.598250 6.287086 22 6 0 2.260631 6.935971 7.350805 23 6 0 0.956754 5.544721 8.846180 24 6 0 1.298758 6.773335 9.341062 25 6 0 0.947358 7.316157 10.666789 26 6 0 0.338755 6.517159 11.643216 27 6 0 0.005320 7.042937 12.881143 28 6 0 0.283819 8.385907 13.160690 29 6 0 0.896853 9.192560 12.196407 30 6 0 1.224911 8.656966 10.959937 31 6 0 -0.058798 8.935553 14.445037 32 1 0 4.306280 5.565833 0.436137 33 1 0 5.967390 8.828018 2.423277 34 1 0 0.817118 6.480125 4.671903 35 1 0 -0.478032 10.459541 4.598594 36 1 0 3.666293 8.391670 6.688365 37 1 0 0.375555 4.764138 9.314510 38 1 0 0.130073 5.471793 11.442397 39 1 0 -0.464721 6.421757 13.635172 40 1 0 1.110832 10.231593 12.420647 41 1 0 1.699767 9.271351 10.204282 42 1 0 5.297166 8.175350 4.815682 43 1 0 5.570553 6.422090 4.984055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112267 0.000000 3 F 5.953833 5.270193 0.000000 4 O 2.826488 4.942656 4.194626 0.000000 5 H 3.703296 5.101729 4.277247 0.977936 0.000000 6 N 7.602595 7.052737 3.897204 4.840787 4.145919 7 N 5.592668 6.029001 3.900151 2.769933 1.967385 8 N 5.643797 6.201095 2.868579 2.964408 2.541827 9 N 2.567461 5.643269 5.407084 4.190421 5.146712 10 N 9.355778 11.770580 12.387422 11.734195 12.703511 11 C 6.842167 6.555161 4.342344 4.042414 3.195046 12 C 6.908966 6.812630 2.884155 4.267886 3.794775 13 C 4.692573 6.144586 2.742945 2.420913 2.509732 14 C 3.351292 4.913547 2.964286 1.379840 1.912909 15 C 3.667641 3.697909 2.426222 2.479655 2.926358 16 C 3.523861 2.337929 3.592551 2.812045 3.148295 17 C 4.617850 1.340022 3.980752 4.139317 4.371341 18 C 5.543544 2.408858 3.569429 5.052775 5.326689 19 C 5.744561 3.562578 2.348675 4.833860 5.081968 20 C 5.089457 4.065924 1.350425 3.788189 4.037800 21 C 2.868373 4.858457 3.288617 2.400802 3.209483 22 C 1.744174 4.999324 4.712310 2.897176 3.853340 23 C 1.714776 5.954499 7.091466 4.492178 5.400953 24 C 2.544416 6.146491 6.716265 4.925182 5.887643 25 C 3.990228 7.183000 7.785298 6.380153 7.346530 26 C 4.704318 8.089578 9.119766 7.339826 8.292411 27 C 6.080247 9.177729 10.174717 8.674887 9.634573 28 C 6.766685 9.455654 10.072801 9.149870 10.118663 29 C 6.301421 8.703995 8.889769 8.409594 9.369496 30 C 4.984748 7.548597 7.666209 7.024850 7.983363 31 C 8.200711 10.722310 11.340056 10.581033 11.550203 32 H 7.354838 6.835018 5.306965 4.623998 3.686048 33 H 7.408490 7.280944 2.642582 4.951456 4.633564 34 H 2.937001 2.589582 4.465022 2.443224 2.779186 35 H 6.136124 2.692287 4.500850 6.010126 6.339611 36 H 3.746817 5.601278 3.116884 3.330628 4.068869 37 H 2.446054 6.533577 8.118546 5.261449 6.111884 38 H 4.425858 8.117367 9.443325 7.187457 8.107150 39 H 6.780263 9.957536 11.188829 9.467427 10.414269 40 H 7.129247 9.171062 9.043693 9.033783 9.976904 41 H 4.917604 7.102665 6.743030 6.579482 7.510895 42 H 5.280169 6.503237 2.252750 3.356008 3.545013 43 H 4.721289 6.969848 3.798685 2.592768 2.713644 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191556 6.625316 6.143146 0.000000 10 N 15.696501 14.238040 13.665322 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825898 15.431804 12 C 1.320307 2.198976 1.342515 7.193068 14.599739 13 C 3.609721 2.430431 1.454067 4.890225 12.328707 14 C 4.486776 2.878884 2.439497 3.775194 11.375813 15 C 4.932723 3.739834 3.278188 3.614384 11.002038 16 C 5.573207 4.243726 4.211432 4.033141 11.154397 17 C 6.168690 5.200780 5.147012 4.821844 11.390797 18 C 6.430729 5.864755 5.509537 5.078095 11.243685 19 C 5.634050 5.317242 4.700942 5.040559 11.475530 20 C 4.720117 4.224960 3.485169 4.550515 11.526666 21 C 5.786139 4.343549 3.762439 2.408758 9.953246 22 C 7.089322 5.400163 5.043944 1.299907 8.874804 23 C 9.189632 7.251920 7.174478 2.307117 7.768512 24 C 9.305710 7.567685 7.248332 1.377382 6.864558 25 C 10.635752 8.980245 8.574615 2.458834 5.389677 26 C 11.809469 10.034736 9.735109 3.739935 4.831830 27 C 13.046371 11.337735 10.970641 4.878386 3.509033 28 C 13.225873 11.690129 11.177760 5.072476 2.596080 29 C 12.198215 10.808201 10.191523 4.224920 3.510808 30 C 10.868750 9.434247 8.851318 2.839352 4.834512 31 C 14.589289 13.099455 12.550526 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585216 16.197265 33 H 2.150605 3.226506 2.129980 7.328406 14.507514 34 H 5.889071 4.236620 4.478617 4.134647 11.247758 35 H 7.478864 6.949323 6.586813 5.461138 10.934966 36 H 6.036507 4.890832 4.041387 2.560454 9.708415 37 H 10.047040 8.027632 8.066676 3.349925 7.732122 38 H 11.843397 9.940607 9.777963 4.093623 5.635825 39 H 13.956269 12.175478 11.873774 5.844458 3.485906 40 H 12.524053 11.290503 10.572991 4.860219 3.488903 41 H 10.093049 8.809706 8.125852 2.463789 5.654391 42 H 3.931489 3.305207 2.068721 4.940668 12.118882 43 H 4.149093 2.781705 2.084866 5.093277 12.399496 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066079 3.617344 1.516419 0.000000 15 C 4.671294 4.121605 2.677688 1.553807 0.000000 16 C 5.078923 5.054102 3.893848 2.587367 1.485177 17 C 5.808362 5.750534 4.987136 3.821164 2.457697 18 C 6.371739 5.878861 5.296744 4.361470 2.818461 19 C 5.794095 4.924875 4.472264 3.852108 2.412327 20 C 4.845221 3.857227 3.147830 2.661542 1.475362 21 C 5.491022 4.794362 2.596849 1.472674 1.574181 22 C 6.620951 6.175794 3.877814 2.617460 2.674385 23 C 8.505673 8.401148 6.079047 4.784818 4.870537 24 C 8.805695 8.377612 6.027101 4.829426 4.734184 25 C 10.207650 9.648532 7.301623 6.183459 5.979945 26 C 11.287370 10.867167 8.477615 7.327522 7.201767 27 C 12.582120 12.060220 9.680626 8.578634 8.381673 28 C 12.898047 12.167762 9.858984 8.844916 8.526654 29 C 11.974374 11.100979 8.875801 7.931928 7.532289 30 C 10.607904 9.796116 7.549454 6.561451 6.196412 31 C 14.299093 13.507588 11.220251 10.243110 9.890444 32 H 1.080202 3.134259 4.461994 4.885003 5.445681 33 H 3.149835 1.080281 2.876448 4.058182 4.417581 34 H 5.159954 5.480435 4.171696 2.768436 2.226750 35 H 7.443086 6.928816 6.316726 5.341898 3.790607 36 H 5.964057 4.894534 2.761019 2.186141 2.209844 37 H 9.275511 9.323650 7.023603 5.725050 5.841753 38 H 11.207785 10.977108 8.574161 7.378745 7.371901 39 H 13.433099 12.999440 10.595666 9.473720 9.323106 40 H 12.410262 11.385769 9.264171 8.416734 7.935196 41 H 9.934295 8.985864 6.838313 5.935319 5.485097 42 H 4.143919 2.666088 1.087416 2.175393 2.895819 43 H 3.893046 3.176955 1.093744 2.118358 3.545271 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745521 2.359607 1.341824 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636849 3.726713 4.044289 3.615654 2.649893 22 C 3.096318 4.133901 4.643019 4.572938 3.880846 23 C 4.720918 5.567106 6.299818 6.603916 6.139712 24 C 4.842336 5.577561 6.000016 6.180781 5.786189 25 C 6.106193 6.669288 6.902917 7.108095 6.858678 26 C 7.185494 7.738307 8.086027 8.398585 8.166592 27 C 8.395236 8.845977 9.060679 9.374242 9.232130 28 C 8.671350 9.023249 9.011993 9.237277 9.179296 29 C 7.811001 8.135586 7.976599 8.089760 8.045864 30 C 6.495153 6.917350 6.853921 6.941719 6.802551 31 C 10.039993 10.321366 10.227127 10.456838 10.465250 32 H 5.615910 6.274323 6.965813 6.538011 5.694157 33 H 5.520052 6.125478 6.004322 4.883125 3.866456 34 H 1.082884 2.109482 3.402504 3.827954 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380943 4.358144 3.684004 2.728036 37 H 5.538277 6.326259 7.149100 7.560667 7.142148 38 H 7.237714 7.865526 8.397115 8.771800 8.476610 39 H 9.261994 9.714864 10.001782 10.371993 10.229842 40 H 8.306286 8.542794 8.202735 8.235067 8.266099 41 H 5.936872 6.332916 6.118615 6.072804 5.935475 42 H 4.305257 5.242188 5.253398 4.230487 2.932725 43 H 4.676235 5.872494 6.281185 5.509594 4.187855 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540214 1.475022 0.000000 26 C 6.096927 4.721632 3.025057 2.507419 1.400788 27 C 7.281516 5.973484 4.408038 3.778604 2.421870 28 C 7.448668 6.305939 5.209623 4.268495 2.793599 29 C 6.486137 5.516515 4.953214 3.763931 2.421398 30 C 5.124809 4.130421 3.771730 2.484810 1.400264 31 C 8.829766 7.726979 6.623918 5.706901 4.232015 32 H 6.321309 7.339931 9.052547 9.476335 10.909272 33 H 4.999050 6.449840 8.782950 8.594975 9.769439 34 H 2.969138 3.077019 4.280079 4.703084 6.054302 35 H 4.841400 5.243138 6.652523 6.263873 6.981088 36 H 1.085548 2.129266 4.483624 3.906537 4.937326 37 H 4.931065 3.482313 1.080016 2.211307 2.944218 38 H 6.291827 4.839857 2.725630 2.734126 2.161297 39 H 8.227156 6.869150 5.071905 4.655411 3.406643 40 H 6.949119 6.155198 5.896382 4.634514 3.406246 41 H 4.466464 3.729732 4.035378 2.673208 2.145417 42 H 2.752653 4.145293 6.481073 6.199353 7.341287 43 H 3.076891 4.101361 6.080537 6.111883 7.380159 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398694 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926647 13.249840 13.639914 12.770328 11.392994 33 H 11.046668 12.169625 12.156911 11.016229 9.767033 34 H 6.987805 8.268459 8.716417 7.998864 6.666657 35 H 8.113953 8.972594 8.842504 7.824469 6.827590 36 H 6.255945 7.319310 7.302887 6.216892 4.927175 37 H 2.915015 4.248632 5.283818 5.309238 4.310794 38 H 1.084743 2.134022 3.386477 3.873060 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874003 40 H 3.872664 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873315 3.395478 2.149288 1.083500 42 H 8.599457 9.712758 9.737410 8.652894 7.386954 43 H 8.469072 9.680975 9.932950 9.029784 7.719485 31 32 33 34 35 31 C 0.000000 32 H 15.055172 0.000000 33 H 13.448019 4.165316 0.000000 34 H 10.114866 5.563442 6.090502 0.000000 35 H 9.972500 8.010248 6.995522 4.185516 0.000000 36 H 8.621953 6.890957 4.865843 3.979689 5.081207 37 H 6.626589 9.742629 9.760780 4.969245 7.443527 38 H 4.587936 11.772311 11.255356 6.879561 8.490292 39 H 2.672046 14.060924 13.147955 9.054652 9.897658 40 H 2.673183 13.251743 11.202839 8.614106 7.985047 41 H 4.603185 10.767610 8.885561 6.259172 6.130118 42 H 11.044851 5.193442 2.568809 4.792211 6.214304 43 H 11.292355 4.797407 3.536036 4.764026 7.282511 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605403 2.255868 0.000000 39 H 8.318891 4.703391 2.462615 0.000000 40 H 6.540241 6.331018 4.957274 4.297940 0.000000 41 H 4.123437 4.781234 4.293426 4.957439 2.486199 42 H 2.492686 7.489865 8.827311 10.679786 8.921268 43 H 3.226473 6.963451 8.497769 10.548287 9.471237 41 42 43 41 H 0.000000 42 H 6.571112 0.000000 43 H 7.095917 1.782416 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): 0.3255869 0.0636695 0.0617261 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 2864.6314580564 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000019 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2642 2482. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3229 3105. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001693 -0.000000411 -0.000000037 2 9 -0.000000628 -0.000002220 0.000000403 3 9 -0.000001810 0.000001355 -0.000000144 4 8 0.000001175 0.000000769 -0.000000230 5 1 0.000001194 0.000000898 -0.000000170 6 7 -0.000000538 0.000002498 -0.000000406 7 7 0.000000592 0.000001839 -0.000000249 8 7 -0.000000082 0.000002141 -0.000000402 9 7 0.000000233 -0.000000130 -0.000000057 10 7 -0.000000266 -0.000002108 0.000000335 11 6 0.000000273 0.000001959 -0.000000373 12 6 -0.000000766 0.000002493 -0.000000302 13 6 0.000000022 0.000002069 -0.000000334 14 6 0.000000192 0.000000948 -0.000000135 15 6 -0.000000547 0.000000272 0.000000038 16 6 -0.000000200 -0.000000719 0.000000122 17 6 -0.000000906 -0.000001362 0.000000293 18 6 -0.000002005 -0.000001183 0.000000280 19 6 -0.000002137 -0.000000236 0.000000178 20 6 -0.000001520 0.000000375 0.000000012 21 6 -0.000000078 0.000000650 -0.000000177 22 6 0.000000510 0.000000072 0.000000004 23 6 0.000001667 -0.000001004 0.000000057 24 6 0.000000885 -0.000000684 0.000000016 25 6 0.000000636 -0.000000997 0.000000152 26 6 0.000001256 -0.000001503 0.000000251 27 6 0.000001072 -0.000001685 0.000000242 28 6 0.000000166 -0.000001562 0.000000258 29 6 -0.000000528 -0.000001156 0.000000281 30 6 -0.000000244 -0.000000745 0.000000188 31 6 -0.000000043 -0.000001907 0.000000242 32 1 0.000000663 0.000001763 -0.000000336 33 1 -0.000001408 0.000002845 -0.000000410 34 1 0.000000536 -0.000000840 0.000000121 35 1 -0.000002289 -0.000001802 0.000000421 36 1 -0.000000611 0.000001053 -0.000000151 37 1 0.000002287 -0.000001365 0.000000108 38 1 0.000002016 -0.000001619 0.000000131 39 1 0.000001602 -0.000002108 0.000000234 40 1 -0.000001208 -0.000000986 0.000000222 41 1 -0.000000783 -0.000000476 0.000000124 42 1 -0.000000672 0.000002293 -0.000000350 43 1 0.000000600 0.000002517 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002845 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 0.000000188 RMS 0.000000040 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= -3.00D-11 DEPred=-1.24D-11 R= 2.41D+00 Trust test= 2.41D+00 RLast= 3.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-3.81286803D-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= 2.24700267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 -0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60287 0.00000 0.00000 0.00000 0.00000 2.60287 R15 2.18766 -0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 -0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 -0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 -0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 -0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 -0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 -0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 -0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 -0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04093 0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 -0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 -0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 -0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 -0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 -0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 -0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10532 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.998906D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582881 5.331202 7.264142 2 9 0 -1.125992 7.964987 3.820238 3 9 0 3.877127 9.621358 3.832063 4 8 0 3.100040 5.639928 4.899412 5 1 0 3.275046 5.388970 3.970568 6 7 0 5.296560 7.400543 0.961291 7 7 0 4.415995 5.999737 2.488745 8 7 0 4.967713 7.072035 3.097028 9 7 0 2.037249 7.549112 8.475042 10 7 0 -0.334718 9.377311 15.478911 11 6 0 4.635368 6.244794 1.209151 12 6 0 5.483620 7.895685 2.170859 13 6 0 4.926131 7.189487 4.545747 14 6 0 3.519078 6.945274 5.055735 15 6 0 2.407040 8.020750 4.910700 16 6 0 1.047497 7.532817 4.565279 17 6 0 0.103329 8.392358 4.139273 18 6 0 0.339793 9.824229 4.264418 19 6 0 1.628904 10.191365 4.202004 20 6 0 2.656156 9.361251 4.347058 21 6 0 3.043508 7.598247 6.287087 22 6 0 2.260649 6.935964 7.350809 23 6 0 0.956783 5.544709 8.846189 24 6 0 1.298772 6.773330 9.341064 25 6 0 0.947362 7.316157 10.666787 26 6 0 0.338707 6.517176 11.643196 27 6 0 0.005264 7.042958 12.881119 28 6 0 0.283807 8.385916 13.160681 29 6 0 0.896893 9.192552 12.196415 30 6 0 1.224958 8.656954 10.959950 31 6 0 -0.058817 8.935567 14.445023 32 1 0 4.306254 5.565858 0.436127 33 1 0 5.967406 8.828019 2.423270 34 1 0 0.817126 6.480109 4.671920 35 1 0 -0.478044 10.459520 4.598626 36 1 0 3.666303 8.391670 6.688364 37 1 0 0.375596 4.764120 9.314522 38 1 0 0.129985 5.471820 11.442364 39 1 0 -0.464818 6.421792 13.635132 40 1 0 1.110906 10.231576 12.420667 41 1 0 1.699853 9.271326 10.204309 42 1 0 5.297164 8.175361 4.815672 43 1 0 5.570564 6.422103 4.984043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112268 0.000000 3 F 5.953837 5.270191 0.000000 4 O 2.826487 4.942658 4.194626 0.000000 5 H 3.703294 5.101725 4.277241 0.977936 0.000000 6 N 7.602600 7.052755 3.897196 4.840792 4.145925 7 N 5.592664 6.028988 3.900131 2.769931 1.967384 8 N 5.643796 6.201100 2.868571 2.964410 2.541831 9 N 2.567461 5.643248 5.407089 4.190422 5.146711 10 N 9.355780 11.770532 12.387423 11.734197 12.703511 11 C 6.842167 6.555159 4.342324 4.042416 3.195049 12 C 6.908970 6.812652 2.884158 4.267891 3.794782 13 C 4.692570 6.144587 2.742945 2.420913 2.509736 14 C 3.351291 4.913548 2.964288 1.379840 1.912909 15 C 3.667642 3.697909 2.426223 2.479655 2.926354 16 C 3.523863 2.337929 3.592550 2.812047 3.148291 17 C 4.617851 1.340022 3.980751 4.139319 4.371337 18 C 5.543546 2.408859 3.569429 5.052777 5.326685 19 C 5.744562 3.562577 2.348675 4.833859 5.081962 20 C 5.089460 4.065924 1.350424 3.788189 4.037795 21 C 2.868373 4.858454 3.288623 2.400802 3.209482 22 C 1.744174 4.999316 4.712315 2.897177 3.853339 23 C 1.714776 5.954484 7.091469 4.492178 5.400951 24 C 2.544417 6.146466 6.716269 4.925184 5.887642 25 C 3.990229 7.182966 7.785302 6.380155 7.346530 26 C 4.704319 8.089510 9.119768 7.339832 8.292415 27 C 6.080248 9.177660 10.174718 8.674893 9.634576 28 C 6.766686 9.455611 10.072803 9.149873 10.118664 29 C 6.301423 8.703983 8.889773 8.409593 9.369493 30 C 4.984750 7.548593 7.666214 7.024848 7.983359 31 C 8.200712 10.722264 11.340057 10.581035 11.550203 32 H 7.354836 6.835008 5.306940 4.623998 3.686049 33 H 7.408497 7.280978 2.642603 4.951463 4.633572 34 H 2.937002 2.589582 4.465021 2.443226 2.779181 35 H 6.136125 2.692288 4.500850 6.010127 6.339607 36 H 3.746816 5.601276 3.116895 3.330628 4.068869 37 H 2.446053 6.533564 8.118549 5.261447 6.111881 38 H 4.425858 8.117275 9.443327 7.187469 8.107158 39 H 6.780264 9.957447 11.188828 9.467435 10.414274 40 H 7.129248 9.171069 9.043698 9.033779 9.976898 41 H 4.917605 7.102695 6.743038 6.579476 7.510888 42 H 5.280165 6.503236 2.252754 3.356008 3.545016 43 H 4.721286 6.969849 3.798686 2.592769 2.713651 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191559 6.625311 6.143147 0.000000 10 N 15.696502 14.238036 13.665325 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431800 12 C 1.320307 2.198975 1.342515 7.193074 14.599744 13 C 3.609721 2.430432 1.454067 4.890228 12.328713 14 C 4.486779 2.878878 2.439497 3.775195 11.375813 15 C 4.932729 3.739820 3.278187 3.614377 11.002026 16 C 5.573218 4.243713 4.211433 4.033128 11.154373 17 C 6.168705 5.200765 5.147015 4.821826 11.390759 18 C 6.430742 5.864739 5.509538 5.078077 11.243645 19 C 5.634058 5.317224 4.700940 5.040546 11.475501 20 C 4.720119 4.224942 3.485166 4.550511 11.526653 21 C 5.786142 4.343542 3.762439 2.408758 9.953245 22 C 7.089325 5.400158 5.043944 1.299907 8.874803 23 C 9.189635 7.251916 7.174478 2.307117 7.768514 24 C 9.305713 7.567681 7.248334 1.377382 6.864559 25 C 10.635755 8.980241 8.574618 2.458834 5.389677 26 C 11.809477 10.034739 9.735120 3.739938 4.831830 27 C 13.046378 11.337737 10.970651 4.878388 3.509033 28 C 13.225875 11.690125 11.177762 5.072475 2.596079 29 C 12.198213 10.808192 10.191517 4.224917 3.510808 30 C 10.868748 9.434237 8.851312 2.839348 4.834513 31 C 14.589291 13.099451 12.550528 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585211 16.197257 33 H 2.150605 3.226506 2.129979 7.328416 14.507523 34 H 5.889082 4.236610 4.478619 4.134635 11.247736 35 H 7.478877 6.949307 6.586814 5.461115 10.934913 36 H 6.036509 4.890826 4.041386 2.560456 9.708417 37 H 10.047044 8.027627 8.066675 3.349925 7.732126 38 H 11.843410 9.940617 9.777983 4.093629 5.635824 39 H 13.956278 12.175484 11.873789 5.844461 3.485906 40 H 12.524047 11.290489 10.572980 4.860214 3.488904 41 H 10.093043 8.809690 8.125838 2.463782 5.654391 42 H 3.931488 3.305206 2.068721 4.940670 12.118887 43 H 4.149091 2.781715 2.084867 5.093284 12.399510 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617350 1.516418 0.000000 15 C 4.671288 4.121615 2.677687 1.553806 0.000000 16 C 5.078919 5.054118 3.893848 2.587367 1.485177 17 C 5.808358 5.750554 4.987137 3.821165 2.457697 18 C 6.371732 5.878880 5.296744 4.361470 2.818461 19 C 5.794084 4.924889 4.472263 3.852107 2.412325 20 C 4.845208 3.857237 3.147828 2.661542 1.475363 21 C 5.491019 4.794367 2.596848 1.472674 1.574180 22 C 6.620950 6.175799 3.877814 2.617460 2.674383 23 C 8.505672 8.401153 6.079047 4.784817 4.870534 24 C 8.805693 8.377617 6.027104 4.829427 4.734178 25 C 10.207648 9.648537 7.301628 6.183460 5.979937 26 C 11.287373 10.867179 8.477632 7.327528 7.201753 27 C 12.582121 12.060232 9.680642 8.578640 8.381658 28 C 12.898044 12.167767 9.858990 8.844917 8.526643 29 C 11.974367 11.100978 8.875796 7.931925 7.532285 30 C 10.607897 9.796114 7.549446 6.561447 6.196410 31 C 14.299089 13.507593 11.220257 10.243111 9.890433 32 H 1.080202 3.134259 4.461995 4.884999 5.445669 33 H 3.149835 1.080281 2.876447 4.058190 4.417600 34 H 5.159952 5.480449 4.171697 2.768436 2.226750 35 H 7.443080 6.928834 6.316725 5.341897 3.790607 36 H 5.964054 4.894537 2.761018 2.186141 2.209845 37 H 9.275510 9.323654 7.023602 5.725048 5.841751 38 H 11.207793 10.977128 8.574189 7.378756 7.371883 39 H 13.433102 12.999455 10.595688 9.473728 9.323088 40 H 12.410252 11.385762 9.264158 8.416727 7.935195 41 H 9.934284 8.985856 6.838293 5.935310 5.485103 42 H 4.143918 2.666088 1.087416 2.175393 2.895816 43 H 3.893050 3.176949 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745519 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328674 0.000000 21 C 2.636847 3.726710 4.044287 3.615652 2.649894 22 C 3.096313 4.133894 4.643013 4.572933 3.880846 23 C 4.720910 5.567095 6.299809 6.603909 6.139710 24 C 4.842322 5.577541 5.999997 6.180768 5.786184 25 C 6.106175 6.669260 6.902890 7.108075 6.858670 26 C 7.185459 7.738253 8.085973 8.398548 8.166576 27 C 8.395202 8.845923 9.060624 9.374204 9.232113 28 C 8.671328 9.023215 9.011957 9.237252 9.179285 29 C 7.810995 8.135576 7.976588 8.089752 8.045861 30 C 6.495151 6.917347 6.853918 6.941716 6.802551 31 C 10.039970 10.321330 10.227088 10.456810 10.465237 32 H 5.615899 6.274311 6.965799 6.537993 5.694139 33 H 5.520077 6.125509 6.004355 4.883155 3.866480 34 H 1.082884 2.109482 3.402505 3.827952 3.433445 35 H 3.300602 2.195941 1.088185 2.160659 3.330569 36 H 3.478974 4.380941 4.358142 3.684004 2.728039 37 H 5.538271 6.326250 7.149093 7.560662 7.142148 38 H 7.237668 7.865455 8.397046 8.771754 8.476591 39 H 9.261950 9.714796 10.001713 10.371946 10.229821 40 H 8.306290 8.542799 8.202740 8.235069 8.266101 41 H 5.936888 6.332940 6.118641 6.072822 5.935486 42 H 4.305256 5.242187 5.253397 4.230484 2.932722 43 H 4.676236 5.872495 6.281185 5.509592 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540215 1.475023 0.000000 26 C 6.096931 4.721634 3.025055 2.507419 1.400788 27 C 7.281519 5.973486 4.408038 3.778604 2.421870 28 C 7.448668 6.305939 5.209625 4.268496 2.793599 29 C 6.486133 5.516513 4.953218 3.763931 2.421398 30 C 5.124805 4.130418 3.771733 2.484810 1.400264 31 C 8.829766 7.726979 6.623919 5.706901 4.232016 32 H 6.321303 7.339927 9.052544 9.476331 10.909267 33 H 4.999060 6.449849 8.782958 8.594984 9.769449 34 H 2.969137 3.077013 4.280070 4.703070 6.054285 35 H 4.841396 5.243129 6.652510 6.263848 6.981052 36 H 1.085548 2.129266 4.483624 3.906539 4.937328 37 H 4.931064 3.482313 1.080016 2.211308 2.944220 38 H 6.291835 4.839862 2.725625 2.734127 2.161297 39 H 8.227160 6.869153 5.071903 4.655411 3.406643 40 H 6.949113 6.155195 5.896386 4.634514 3.406246 41 H 4.466456 3.729727 4.035383 2.673208 2.145416 42 H 2.752651 4.145292 6.481072 6.199355 7.341290 43 H 3.076890 4.101362 6.080540 6.111890 7.380170 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926644 13.249837 13.639908 12.770319 11.392985 33 H 11.046686 12.169641 12.156921 11.016231 9.767035 34 H 6.987772 8.268426 8.716398 7.998859 6.666656 35 H 8.113885 8.972523 8.842456 7.824453 6.827584 36 H 6.255956 7.319319 7.302889 6.216886 4.927168 37 H 2.915011 4.248631 5.283822 5.309244 4.310801 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874003 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083499 42 H 8.599474 9.712773 9.737415 8.652886 7.386944 43 H 8.469102 9.681004 9.932963 9.029779 7.719476 31 32 33 34 35 31 C 0.000000 32 H 15.055164 0.000000 33 H 13.448029 4.165316 0.000000 34 H 10.114846 5.563435 6.090524 0.000000 35 H 9.972449 8.010233 6.995555 4.185516 0.000000 36 H 8.621955 6.890952 4.865850 3.979688 5.081203 37 H 6.626593 9.742626 9.760787 4.969238 7.443518 38 H 4.587935 11.772312 11.255381 6.879515 8.490206 39 H 2.672045 14.060921 13.147976 9.054610 9.897569 40 H 2.673183 13.251731 11.202835 8.614110 7.985052 41 H 4.603185 10.767600 8.885555 6.259187 6.130149 42 H 11.044856 5.193441 2.568808 4.792211 6.214300 43 H 11.292368 4.797414 3.536024 4.764028 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605421 2.255854 0.000000 39 H 8.318904 4.703387 2.462614 0.000000 40 H 6.540230 6.331027 4.957273 4.297940 0.000000 41 H 4.123419 4.781243 4.293426 4.957438 2.486199 42 H 2.492684 7.489863 8.827339 10.679809 8.921251 43 H 3.226471 6.963451 8.497815 10.548326 9.471220 41 42 43 41 H 0.000000 42 H 6.571088 0.000000 43 H 7.095890 1.782416 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): 0.3255877 0.0636695 0.0617262 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 2864.6321469952 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000059 -0.000042 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3251. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 2856 2061. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3251. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3145 470. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001669 -0.000000351 0.000000002 2 9 -0.000000666 -0.000002218 0.000000374 3 9 -0.000001847 0.000001305 -0.000000073 4 8 0.000001031 0.000000790 0.000000045 5 1 0.000001302 0.000000890 -0.000000420 6 7 -0.000000758 0.000002352 -0.000000261 7 7 0.000000571 0.000001617 -0.000000539 8 7 -0.000000109 0.000002153 -0.000000098 9 7 0.000000184 -0.000000217 0.000000179 10 7 -0.000000241 -0.000002067 0.000000446 11 6 0.000000408 0.000002000 -0.000000294 12 6 -0.000000681 0.000002627 -0.000000651 13 6 -0.000000044 0.000002053 -0.000000344 14 6 0.000000339 0.000001133 -0.000000298 15 6 -0.000000579 0.000000258 -0.000000127 16 6 -0.000000224 -0.000000705 0.000000158 17 6 -0.000000909 -0.000001401 0.000000315 18 6 -0.000001726 -0.000001313 0.000000282 19 6 -0.000001968 -0.000000299 0.000000143 20 6 -0.000001727 0.000000543 -0.000000025 21 6 -0.000000103 0.000000593 -0.000000002 22 6 0.000000505 -0.000000007 -0.000000258 23 6 0.000001672 -0.000000726 0.000000094 24 6 0.000000749 -0.000000824 0.000000271 25 6 0.000000641 -0.000001070 0.000000119 26 6 0.000001403 -0.000001352 0.000000068 27 6 0.000001164 -0.000001720 0.000000219 28 6 0.000000171 -0.000001538 0.000000323 29 6 -0.000000567 -0.000001142 0.000000193 30 6 -0.000000359 -0.000000937 0.000000166 31 6 -0.000000080 -0.000001975 0.000000095 32 1 0.000000709 0.000001800 -0.000000304 33 1 -0.000001395 0.000002944 -0.000000372 34 1 0.000000513 -0.000000894 0.000000107 35 1 -0.000002414 -0.000001708 0.000000454 36 1 -0.000000547 0.000001150 -0.000000128 37 1 0.000002292 -0.000001362 0.000000119 38 1 0.000002071 -0.000001640 0.000000189 39 1 0.000001649 -0.000002149 0.000000280 40 1 -0.000001248 -0.000000942 0.000000213 41 1 -0.000000836 -0.000000417 0.000000113 42 1 -0.000000638 0.000002324 -0.000000340 43 1 0.000000621 0.000002443 -0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002944 RMS 0.000001107 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 0.000000067 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= 2.23D-11 DEPred=-2.00D-11 R=-1.11D+00 Trust test=-1.11D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-7.54128103D-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= 2.24700278D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60287 0.00000 0.00000 -0.00000 -0.00000 2.60287 R15 2.18766 0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 -0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 -0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 -0.00000 0.00000 -0.00000 -0.00000 2.58510 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 -0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 -0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 -0.00000 -0.00000 2.09573 A7 2.27677 0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 -0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90258 -0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 -0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 -0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 -0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11907 A25 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A26 2.03695 0.00000 0.00000 -0.00000 -0.00000 2.03695 A27 2.14564 -0.00000 0.00000 -0.00000 -0.00000 2.14564 A28 1.94359 0.00000 0.00000 0.00000 0.00000 1.94359 A29 2.07750 -0.00000 0.00000 0.00000 0.00000 2.07750 A30 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A31 2.10126 -0.00000 0.00000 -0.00000 -0.00000 2.10126 A32 2.08428 0.00000 0.00000 0.00000 0.00000 2.08428 A33 2.09755 0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11204 0.00000 0.00000 -0.00000 -0.00000 2.11204 A35 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A36 2.07906 -0.00000 0.00000 -0.00000 -0.00000 2.07906 A37 2.00525 0.00000 0.00000 0.00000 0.00000 2.00525 A38 2.06947 -0.00000 0.00000 -0.00000 -0.00000 2.06947 A39 2.18534 -0.00000 0.00000 -0.00000 -0.00000 2.18534 A40 2.17335 -0.00000 0.00000 -0.00000 -0.00000 2.17335 A41 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 A42 2.13774 0.00000 0.00000 -0.00000 -0.00000 2.13774 A43 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 A44 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D59 -0.19238 0.00000 0.00000 -0.00000 -0.00000 -0.19238 D60 -2.54930 0.00000 0.00000 -0.00000 -0.00000 -2.54931 D61 2.32753 0.00000 0.00000 0.00000 0.00000 2.32753 D62 -0.02939 0.00000 0.00000 -0.00000 -0.00000 -0.02939 D63 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D64 -0.20508 0.00000 0.00000 -0.00000 -0.00000 -0.20508 D65 -0.01840 0.00000 0.00000 0.00000 0.00000 -0.01840 D66 2.92186 0.00000 0.00000 0.00000 0.00000 2.92186 D67 -2.82269 0.00000 0.00000 0.00000 0.00000 -2.82269 D68 0.53623 0.00000 0.00000 -0.00000 -0.00000 0.53623 D69 0.51590 -0.00000 0.00000 -0.00000 -0.00000 0.51590 D70 -2.40836 -0.00000 0.00000 -0.00000 -0.00000 -2.40836 D71 -0.28212 -0.00000 0.00000 -0.00000 -0.00000 -0.28212 D72 2.62557 0.00000 0.00000 0.00000 0.00000 2.62557 D73 2.72193 0.00000 0.00000 0.00001 0.00001 2.72194 D74 -0.25477 0.00000 0.00000 0.00000 0.00000 -0.25477 D75 -0.14303 0.00000 0.00000 -0.00002 -0.00002 -0.14305 D76 2.98586 -0.00000 0.00000 -0.00002 -0.00002 2.98584 D77 1.17347 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-0.00000 -0.00600 D96 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14050 D99 3.12769 -0.00000 0.00000 -0.00001 -0.00001 3.12768 D100 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00898 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14006 -0.00000 0.00000 0.00000 0.00000 -3.14006 D103 3.13534 -0.00000 0.00000 -0.00000 -0.00000 3.13533 D104 -0.00337 -0.00000 0.00000 -0.00000 -0.00000 -0.00337 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.752093D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582828 5.331225 7.264124 2 9 0 -1.125984 7.965021 3.820189 3 9 0 3.877148 9.621361 3.832079 4 8 0 3.100018 5.639936 4.899412 5 1 0 3.275042 5.388970 3.970573 6 7 0 5.296567 7.400522 0.961304 7 7 0 4.416023 5.999708 2.488763 8 7 0 4.967718 7.072020 3.097041 9 7 0 2.037236 7.549118 8.475042 10 7 0 -0.334674 9.377281 15.478939 11 6 0 4.635397 6.244761 1.209168 12 6 0 5.483613 7.895674 2.170869 13 6 0 4.926125 7.189479 4.545760 14 6 0 3.519066 6.945278 5.055737 15 6 0 2.407035 8.020762 4.910691 16 6 0 1.047494 7.532837 4.565256 17 6 0 0.103336 8.392384 4.139238 18 6 0 0.339809 9.824252 4.264383 19 6 0 1.628923 10.191383 4.201984 20 6 0 2.656166 9.361261 4.347053 21 6 0 3.043490 7.598255 6.287085 22 6 0 2.260622 6.935976 7.350802 23 6 0 0.956739 5.544729 8.846175 24 6 0 1.298751 6.773339 9.341060 25 6 0 0.947356 7.316158 10.666790 26 6 0 0.338771 6.517153 11.643223 27 6 0 0.005340 7.042927 12.881152 28 6 0 0.283825 8.385900 13.160696 29 6 0 0.896843 9.192560 12.196408 30 6 0 1.224897 8.656970 10.959936 31 6 0 -0.058786 8.935543 14.445046 32 1 0 4.306300 5.565814 0.436146 33 1 0 5.967380 8.828019 2.423277 34 1 0 0.817114 6.480131 4.671895 35 1 0 -0.478030 10.459550 4.598578 36 1 0 3.666286 8.391675 6.688365 37 1 0 0.375536 4.764147 9.314503 38 1 0 0.130100 5.471784 11.442405 39 1 0 -0.464687 6.421742 13.635185 40 1 0 1.110813 10.231596 12.420646 41 1 0 1.699741 9.271359 10.204277 42 1 0 5.297165 8.175350 4.815685 43 1 0 5.570548 6.422091 4.984063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112263 0.000000 3 F 5.953831 5.270193 0.000000 4 O 2.826488 4.942655 4.194625 0.000000 5 H 3.703296 5.101734 4.277248 0.977936 0.000000 6 N 7.602591 7.052733 3.897207 4.840783 4.145914 7 N 5.592668 6.029012 3.900161 2.769934 1.967384 8 N 5.643795 6.201096 2.868582 2.964407 2.541824 9 N 2.567461 5.643278 5.407085 4.190419 5.146712 10 N 9.355777 11.770604 12.387428 11.734192 12.703510 11 C 6.842164 6.555168 4.342353 4.042413 3.195043 12 C 6.908963 6.812623 2.884154 4.267883 3.794771 13 C 4.692573 6.144586 2.742944 2.420913 2.509730 14 C 3.351292 4.913547 2.964285 1.379839 1.912910 15 C 3.667638 3.697909 2.426222 2.479654 2.926360 16 C 3.523857 2.337929 3.592551 2.812044 3.148299 17 C 4.617846 1.340022 3.980752 4.139316 4.371346 18 C 5.543540 2.408858 3.569429 5.052774 5.326692 19 C 5.744559 3.562578 2.348674 4.833860 5.081971 20 C 5.089455 4.065923 1.350425 3.788188 4.037802 21 C 2.868373 4.858457 3.288616 2.400801 3.209483 22 C 1.744174 4.999326 4.712310 2.897175 3.853340 23 C 1.714776 5.954502 7.091465 4.492177 5.400953 24 C 2.544416 6.146501 6.716267 4.925181 5.887643 25 C 3.990227 7.183015 7.785301 6.380151 7.346529 26 C 4.704318 8.089604 9.119769 7.339822 8.292409 27 C 6.080246 9.177756 10.174721 8.674883 9.634571 28 C 6.766684 9.455675 10.072806 9.149868 10.118663 29 C 6.301421 8.704006 8.889774 8.409594 9.369498 30 C 4.984748 7.548604 7.666213 7.024850 7.983364 31 C 8.200709 10.722332 11.340061 10.581030 11.550202 32 H 7.354836 6.835031 5.306976 4.623997 3.686046 33 H 7.408486 7.280930 2.642572 4.951453 4.633559 34 H 2.936997 2.589582 4.465022 2.443224 2.779190 35 H 6.136121 2.692287 4.500850 6.010125 6.339615 36 H 3.746818 5.601278 3.116883 3.330628 4.068870 37 H 2.446055 6.533578 8.118545 5.261448 6.111884 38 H 4.425857 8.117399 9.443327 7.187451 8.107145 39 H 6.780263 9.957569 11.188833 9.467422 10.414265 40 H 7.129246 9.171068 9.043699 9.033784 9.976906 41 H 4.917603 7.102663 6.743034 6.579484 7.510898 42 H 5.280170 6.503237 2.252748 3.356008 3.545012 43 H 4.721290 6.969848 3.798684 2.592769 2.713641 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350639 0.000000 9 N 8.191555 6.625318 6.143146 0.000000 10 N 15.696502 14.238041 13.665320 7.617264 0.000000 11 C 1.354387 1.321188 2.087788 7.825900 15.431806 12 C 1.320307 2.198976 1.342516 7.193067 14.599738 13 C 3.609721 2.430431 1.454067 4.890223 12.328702 14 C 4.486774 2.878887 2.439497 3.775194 11.375811 15 C 4.932722 3.739843 3.278190 3.614388 11.002045 16 C 5.573203 4.243736 4.211433 4.033148 11.154409 17 C 6.168687 5.200791 5.147013 4.821852 11.390817 18 C 6.430727 5.864767 5.509538 5.078104 11.243708 19 C 5.634050 5.317254 4.700944 5.040566 11.475548 20 C 4.720117 4.224971 3.485172 4.550520 11.526676 21 C 5.786138 4.343553 3.762440 2.408759 9.953246 22 C 7.089320 5.400165 5.043943 1.299907 8.874803 23 C 9.189628 7.251920 7.174477 2.307117 7.768511 24 C 9.305708 7.567686 7.248331 1.377382 6.864558 25 C 10.635751 8.980246 8.574614 2.458834 5.389676 26 C 11.809465 10.034733 9.735104 3.739934 4.831830 27 C 13.046369 11.337733 10.970637 4.878385 3.509033 28 C 13.225873 11.690130 11.177758 5.072476 2.596079 29 C 12.198218 10.808205 10.191525 4.224921 3.510807 30 C 10.868753 9.434251 8.851321 2.839353 4.834512 31 C 14.589290 13.099456 12.550524 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585219 16.197269 33 H 2.150605 3.226506 2.129980 7.328403 14.507512 34 H 5.889066 4.236628 4.478617 4.134653 11.247768 35 H 7.478862 6.949335 6.586815 5.461149 10.934995 36 H 6.036508 4.890835 4.041388 2.560453 9.708414 37 H 10.047036 8.027631 8.066674 3.349925 7.732120 38 H 11.843390 9.940601 9.777955 4.093620 5.635825 39 H 13.956264 12.175474 11.873768 5.844456 3.485906 40 H 12.524058 11.290509 10.572996 4.860220 3.488903 41 H 10.093054 8.809713 8.125858 2.463792 5.654390 42 H 3.931490 3.305208 2.068721 4.940667 12.118879 43 H 4.149094 2.781701 2.084865 5.093272 12.399485 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539608 0.000000 14 C 4.066080 3.617342 1.516419 0.000000 15 C 4.671300 4.121601 2.677689 1.553807 0.000000 16 C 5.078928 5.054097 3.893848 2.587367 1.485176 17 C 5.808370 5.750528 4.987136 3.821164 2.457697 18 C 6.371748 5.878855 5.296744 4.361469 2.818460 19 C 5.794105 4.924870 4.472265 3.852108 2.412327 20 C 4.845229 3.857224 3.147830 2.661542 1.475362 21 C 5.491024 4.794360 2.596849 1.472674 1.574181 22 C 6.620952 6.175791 3.877813 2.617459 2.674386 23 C 8.505671 8.401145 6.079046 4.784817 4.870538 24 C 8.805695 8.377610 6.027099 4.829426 4.734188 25 C 10.207651 9.648530 7.301620 6.183458 5.979950 26 C 11.287368 10.867162 8.477607 7.327519 7.201774 27 C 12.582118 12.060216 9.680618 8.578632 8.381680 28 C 12.898049 12.167761 9.858981 8.844916 8.526660 29 C 11.974378 11.100981 8.875802 7.931929 7.532295 30 C 10.607908 9.796117 7.549455 6.561452 6.196416 31 C 14.299095 13.507587 11.220247 10.243110 9.890451 32 H 1.080202 3.134259 4.461994 4.885005 5.445688 33 H 3.149835 1.080281 2.876449 4.058178 4.417573 34 H 5.159957 5.480429 4.171696 2.768436 2.226750 35 H 7.443095 6.928810 6.316727 5.341898 3.790607 36 H 5.964060 4.894534 2.761019 2.186141 2.209844 37 H 9.275509 9.323648 7.023603 5.725049 5.841753 38 H 11.207780 10.977100 8.574150 7.378740 7.371907 39 H 13.433096 12.999434 10.595656 9.473716 9.323114 40 H 12.410269 11.385773 9.264174 8.416737 7.935201 41 H 9.934302 8.985869 6.838318 5.935323 5.485099 42 H 4.143920 2.666089 1.087416 2.175394 2.895819 43 H 3.893043 3.176958 1.093744 2.118358 3.545271 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745522 2.359608 1.341825 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636849 3.726713 4.044289 3.615654 2.649893 22 C 3.096319 4.133903 4.643021 4.572939 3.880847 23 C 4.720920 5.567108 6.299821 6.603919 6.139713 24 C 4.842342 5.577569 6.000025 6.180788 5.786193 25 C 6.106201 6.669300 6.902932 7.108106 6.858685 26 C 7.185508 7.738327 8.086049 8.398601 8.166601 27 C 8.395250 8.845999 9.060704 9.374260 9.232140 28 C 8.671361 9.023266 9.012013 9.237293 9.179305 29 C 7.811008 8.135596 7.976612 8.089771 8.045871 30 C 6.495158 6.917357 6.853930 6.941727 6.802557 31 C 10.040004 10.321385 10.227149 10.456855 10.465260 32 H 5.615919 6.274335 6.965827 6.538025 5.694168 33 H 5.520041 6.125464 6.004308 4.883111 3.866445 34 H 1.082884 2.109482 3.402504 3.827955 3.433445 35 H 3.300603 2.195941 1.088186 2.160659 3.330568 36 H 3.478975 4.380943 4.358143 3.684004 2.728036 37 H 5.538278 6.326260 7.149101 7.560669 7.142149 38 H 7.237730 7.865550 8.397140 8.771818 8.476619 39 H 9.262010 9.714890 10.001811 10.372014 10.229853 40 H 8.306291 8.542800 8.202744 8.235076 8.266106 41 H 5.936872 6.332915 6.118615 6.072807 5.935478 42 H 4.305257 5.242188 5.253398 4.230486 2.932725 43 H 4.676236 5.872495 6.281185 5.509594 4.187855 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540214 1.475022 0.000000 26 C 6.096925 4.721631 3.025057 2.507418 1.400788 27 C 7.281516 5.973483 4.408038 3.778603 2.421869 28 C 7.448669 6.305939 5.209622 4.268495 2.793598 29 C 6.486139 5.516516 4.953213 3.763930 2.421398 30 C 5.124811 4.130422 3.771728 2.484809 1.400264 31 C 8.829767 7.726979 6.623916 5.706900 4.232015 32 H 6.321312 7.339933 9.052546 9.476336 10.909274 33 H 4.999047 6.449837 8.782946 8.594972 9.769435 34 H 2.969139 3.077020 4.280080 4.703089 6.054310 35 H 4.841401 5.243140 6.652527 6.263884 6.981106 36 H 1.085548 2.129266 4.483625 3.906536 4.937325 37 H 4.931065 3.482313 1.080016 2.211307 2.944217 38 H 6.291824 4.839855 2.725631 2.734125 2.161296 39 H 8.227154 6.869149 5.071905 4.655410 3.406643 40 H 6.949122 6.155200 5.896381 4.634513 3.406245 41 H 4.466468 3.729734 4.035377 2.673208 2.145417 42 H 2.752654 4.145294 6.481073 6.199352 7.341285 43 H 3.076890 4.101359 6.080535 6.111878 7.380152 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722482 2.455986 1.438417 2.456758 3.724438 32 H 11.926646 13.249841 13.639918 12.770334 11.392999 33 H 11.046662 12.169619 12.156909 11.016230 9.767034 34 H 6.987817 8.268471 8.716427 7.998869 6.666661 35 H 8.113981 8.972625 8.842529 7.824485 6.827601 36 H 6.255942 7.319307 7.302886 6.216894 4.927177 37 H 2.915016 4.248632 5.283816 5.309235 4.310792 38 H 1.084743 2.134022 3.386477 3.873059 3.402464 39 H 2.150014 1.084141 2.154838 3.406065 3.874003 40 H 3.872664 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083500 42 H 8.599451 9.712752 9.737408 8.652896 7.386957 43 H 8.469058 9.680961 9.932941 9.029780 7.719483 31 32 33 34 35 31 C 0.000000 32 H 15.055175 0.000000 33 H 13.448017 4.165316 0.000000 34 H 10.114876 5.563448 6.090493 0.000000 35 H 9.972527 8.010262 6.995508 4.185516 0.000000 36 H 8.621952 6.890961 4.865841 3.979689 5.081207 37 H 6.626586 9.742627 9.760777 4.969245 7.443530 38 H 4.587936 11.772307 11.255347 6.879575 8.490324 39 H 2.672045 14.060923 13.147948 9.054666 9.897694 40 H 2.673183 13.251751 11.202842 8.614110 7.985058 41 H 4.603185 10.767618 8.885565 6.259172 6.130118 42 H 11.044849 5.193443 2.568810 4.792212 6.214304 43 H 11.292344 4.797403 3.536042 4.764027 7.282511 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605397 2.255872 0.000000 39 H 8.318887 4.703391 2.462615 0.000000 40 H 6.540245 6.331015 4.957273 4.297940 0.000000 41 H 4.123443 4.781231 4.293426 4.957439 2.486199 42 H 2.492687 7.489866 8.827301 10.679778 8.921273 43 H 3.226472 6.963450 8.497749 10.548269 9.471237 41 42 43 41 H 0.000000 42 H 6.571120 0.000000 43 H 7.095922 1.782416 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): 0.3255865 0.0636694 0.0617261 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 2864.6311589455 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000084 0.000058 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 111. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2642 2482. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2682. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1850 687. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001573 -0.000000540 -0.000000008 2 9 -0.000000598 -0.000002226 0.000000431 3 9 -0.000001732 0.000001365 -0.000000185 4 8 0.000001288 0.000000662 -0.000000465 5 1 0.000001128 0.000000910 0.000000029 6 7 -0.000000317 0.000002529 -0.000000418 7 7 0.000000591 0.000001859 -0.000000115 8 7 -0.000000024 0.000002151 -0.000000619 9 7 0.000000246 -0.000000015 -0.000000166 10 7 -0.000000307 -0.000002133 0.000000294 11 6 0.000000174 0.000002010 -0.000000394 12 6 -0.000000890 0.000002490 -0.000000202 13 6 0.000000060 0.000002038 -0.000000286 14 6 0.000000115 0.000000922 -0.000000079 15 6 -0.000000432 0.000000246 0.000000125 16 6 -0.000000270 -0.000000711 0.000000101 17 6 -0.000000899 -0.000001273 0.000000199 18 6 -0.000002016 -0.000001035 0.000000336 19 6 -0.000002456 -0.000000303 0.000000174 20 6 -0.000001434 0.000000405 0.000000054 21 6 -0.000000045 0.000000757 -0.000000199 22 6 0.000000546 0.000000091 0.000000223 23 6 0.000001717 -0.000001179 0.000000015 24 6 0.000000989 -0.000000619 -0.000000180 25 6 0.000000636 -0.000000925 0.000000125 26 6 0.000001214 -0.000001655 0.000000308 27 6 0.000001019 -0.000001696 0.000000302 28 6 0.000000125 -0.000001588 0.000000292 29 6 -0.000000511 -0.000001094 0.000000332 30 6 -0.000000191 -0.000000671 0.000000129 31 6 0.000000015 -0.000001831 0.000000353 32 1 0.000000626 0.000001735 -0.000000352 33 1 -0.000001434 0.000002792 -0.000000414 34 1 0.000000534 -0.000000869 0.000000121 35 1 -0.000002193 -0.000001885 0.000000388 36 1 -0.000000657 0.000000991 -0.000000167 37 1 0.000002291 -0.000001358 0.000000074 38 1 0.000001997 -0.000001593 0.000000119 39 1 0.000001594 -0.000002100 0.000000213 40 1 -0.000001203 -0.000000997 0.000000213 41 1 -0.000000770 -0.000000497 0.000000116 42 1 -0.000000686 0.000002299 -0.000000360 43 1 0.000000585 0.000002542 -0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002792 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 0.000000274 RMS 0.000000075 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= -3.91D-11 DEPred=-3.75D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.01412737D-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: 0.46008 0.53992 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 -0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 -0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 -0.00000 0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 -0.00000 0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 0.00000 2.49502 R9 2.55234 -0.00000 -0.00000 0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 -0.00000 0.00000 2.49668 R11 2.53699 -0.00000 -0.00000 0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 -0.00000 -0.00000 0.00000 -0.00000 2.45647 R14 2.60287 -0.00000 0.00000 0.00000 0.00000 2.60287 R15 2.18766 -0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R18 2.86562 0.00000 -0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 -0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 -0.00000 0.00000 -0.00000 2.06688 R21 2.93627 0.00000 -0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 -0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 -0.00000 0.00000 -0.00000 2.97477 R26 2.54359 0.00000 -0.00000 0.00000 -0.00000 2.54359 R27 2.04635 0.00000 -0.00000 0.00000 0.00000 2.04635 R28 2.75267 -0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 -0.00000 -0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 -0.00000 0.00000 -0.00000 2.05637 R31 2.51083 0.00000 -0.00000 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0.01838 D91 0.00749 0.00000 -0.00000 0.00000 -0.00000 0.00749 D92 -3.12391 -0.00000 -0.00000 -0.00000 -0.00000 -3.12391 D93 3.13491 -0.00000 0.00000 0.00000 0.00000 3.13491 D94 -0.00544 -0.00000 0.00000 -0.00000 0.00000 -0.00544 D95 -0.00600 0.00000 0.00000 0.00000 0.00000 -0.00600 D96 3.13683 -0.00000 0.00000 -0.00000 0.00000 3.13683 D97 -0.00384 -0.00000 0.00000 -0.00000 0.00000 -0.00384 D98 -3.14050 -0.00000 -0.00000 -0.00000 -0.00000 -3.14050 D99 3.12768 0.00000 0.00000 0.00000 0.00000 3.12768 D100 -0.00898 0.00000 0.00000 -0.00000 0.00000 -0.00898 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14006 0.00000 -0.00000 -0.00000 -0.00000 -3.14006 D103 3.13533 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00337 0.00000 0.00000 -0.00000 0.00000 -0.00337 D105 0.00283 0.00000 -0.00000 0.00000 -0.00000 0.00283 D106 -3.14002 0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 -0.00000 0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.643364D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582856 5.331213 7.264133 2 9 0 -1.125989 7.965003 3.820216 3 9 0 3.877137 9.621360 3.832070 4 8 0 3.100030 5.639931 4.899412 5 1 0 3.275044 5.388970 3.970570 6 7 0 5.296564 7.400533 0.961297 7 7 0 4.416008 5.999724 2.488753 8 7 0 4.967715 7.072028 3.097034 9 7 0 2.037243 7.549115 8.475042 10 7 0 -0.334697 9.377297 15.478924 11 6 0 4.635382 6.244779 1.209159 12 6 0 5.483617 7.895680 2.170864 13 6 0 4.926128 7.189483 4.545753 14 6 0 3.519072 6.945276 5.055736 15 6 0 2.407038 8.020755 4.910695 16 6 0 1.047495 7.532827 4.565268 17 6 0 0.103332 8.392370 4.139257 18 6 0 0.339800 9.824240 4.264403 19 6 0 1.628912 10.191373 4.201995 20 6 0 2.656161 9.361256 4.347055 21 6 0 3.043499 7.598251 6.287086 22 6 0 2.260636 6.935970 7.350806 23 6 0 0.956763 5.544718 8.846183 24 6 0 1.298762 6.773334 9.341062 25 6 0 0.947360 7.316158 10.666788 26 6 0 0.338737 6.517165 11.643208 27 6 0 0.005299 7.042944 12.881134 28 6 0 0.283816 8.385909 13.160688 29 6 0 0.896870 9.192556 12.196412 30 6 0 1.224930 8.656961 10.959943 31 6 0 -0.058802 8.935556 14.445033 32 1 0 4.306276 5.565837 0.436136 33 1 0 5.967394 8.828019 2.423273 34 1 0 0.817121 6.480119 4.671908 35 1 0 -0.478038 10.459534 4.598605 36 1 0 3.666294 8.391672 6.688364 37 1 0 0.375568 4.764133 9.314513 38 1 0 0.130038 5.471804 11.442383 39 1 0 -0.464757 6.421769 13.635157 40 1 0 1.110863 10.231585 12.420657 41 1 0 1.699801 9.271341 10.204294 42 1 0 5.297164 8.175356 4.815678 43 1 0 5.570557 6.422098 4.984052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112266 0.000000 3 F 5.953834 5.270192 0.000000 4 O 2.826488 4.942657 4.194626 0.000000 5 H 3.703295 5.101730 4.277244 0.977936 0.000000 6 N 7.602596 7.052746 3.897202 4.840788 4.145920 7 N 5.592666 6.029000 3.900145 2.769932 1.967384 8 N 5.643796 6.201099 2.868576 2.964408 2.541827 9 N 2.567461 5.643262 5.407087 4.190421 5.146712 10 N 9.355778 11.770564 12.387425 11.734194 12.703511 11 C 6.842166 6.555165 4.342338 4.042414 3.195046 12 C 6.908967 6.812640 2.884156 4.267888 3.794777 13 C 4.692572 6.144587 2.742945 2.420913 2.509733 14 C 3.351291 4.913548 2.964286 1.379840 1.912909 15 C 3.667641 3.697909 2.426223 2.479655 2.926357 16 C 3.523860 2.337929 3.592550 2.812046 3.148295 17 C 4.617849 1.340022 3.980751 4.139318 4.371342 18 C 5.543543 2.408859 3.569429 5.052776 5.326689 19 C 5.744560 3.562578 2.348675 4.833860 5.081967 20 C 5.089457 4.065924 1.350424 3.788189 4.037798 21 C 2.868373 4.858455 3.288620 2.400802 3.209483 22 C 1.744174 4.999321 4.712313 2.897176 3.853339 23 C 1.714776 5.954492 7.091468 4.492177 5.400952 24 C 2.544416 6.146482 6.716268 4.925182 5.887643 25 C 3.990228 7.182989 7.785302 6.380153 7.346530 26 C 4.704319 8.089553 9.119769 7.339828 8.292412 27 C 6.080247 9.177704 10.174719 8.674889 9.634574 28 C 6.766685 9.455640 10.072805 9.149870 10.118663 29 C 6.301422 8.703994 8.889774 8.409593 9.369495 30 C 4.984749 7.548598 7.666214 7.024849 7.983362 31 C 8.200711 10.722295 11.340059 10.581033 11.550203 32 H 7.354836 6.835020 5.306957 4.623998 3.686048 33 H 7.408492 7.280956 2.642589 4.951458 4.633566 34 H 2.937000 2.589582 4.465021 2.443225 2.779185 35 H 6.136123 2.692288 4.500850 6.010126 6.339611 36 H 3.746817 5.601277 3.116890 3.330628 4.068870 37 H 2.446054 6.533571 8.118548 5.261448 6.111882 38 H 4.425858 8.117332 9.443327 7.187461 8.107152 39 H 6.780263 9.957503 11.188831 9.467429 10.414270 40 H 7.129247 9.171069 9.043698 9.033781 9.976902 41 H 4.917604 7.102680 6.743036 6.579479 7.510893 42 H 5.280168 6.503237 2.252752 3.356008 3.545014 43 H 4.721288 6.969849 3.798685 2.592769 2.713646 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191557 6.625314 6.143147 0.000000 10 N 15.696502 14.238038 13.665322 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825898 15.431803 12 C 1.320307 2.198976 1.342515 7.193071 14.599741 13 C 3.609721 2.430432 1.454067 4.890225 12.328708 14 C 4.486777 2.878882 2.439497 3.775194 11.375812 15 C 4.932726 3.739831 3.278189 3.614382 11.002035 16 C 5.573212 4.243724 4.211433 4.033137 11.154390 17 C 6.168698 5.200778 5.147014 4.821838 11.390785 18 C 6.430736 5.864753 5.509539 5.078089 11.243673 19 C 5.634055 5.317238 4.700942 5.040555 11.475522 20 C 4.720119 4.224956 3.485169 4.550515 11.526664 21 C 5.786140 4.343547 3.762439 2.408758 9.953246 22 C 7.089323 5.400161 5.043944 1.299907 8.874803 23 C 9.189632 7.251918 7.174477 2.307117 7.768512 24 C 9.305711 7.567683 7.248332 1.377382 6.864558 25 C 10.635754 8.980243 8.574616 2.458834 5.389677 26 C 11.809472 10.034736 9.735113 3.739936 4.831830 27 C 13.046374 11.337735 10.970644 4.878386 3.509033 28 C 13.225874 11.690127 11.177760 5.072475 2.596079 29 C 12.198215 10.808198 10.191521 4.224919 3.510808 30 C 10.868751 9.434243 8.851316 2.839350 4.834512 31 C 14.589290 13.099453 12.550526 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585215 16.197263 33 H 2.150605 3.226506 2.129980 7.328410 14.507518 34 H 5.889075 4.236618 4.478618 4.134644 11.247752 35 H 7.478871 6.949321 6.586815 5.461130 10.934949 36 H 6.036508 4.890830 4.041387 2.560455 9.708415 37 H 10.047041 8.027629 8.066675 3.349925 7.732123 38 H 11.843401 9.940610 9.777970 4.093625 5.635824 39 H 13.956272 12.175479 11.873779 5.844459 3.485906 40 H 12.524052 11.290498 10.572987 4.860217 3.488903 41 H 10.093048 8.809701 8.125847 2.463786 5.654390 42 H 3.931489 3.305207 2.068721 4.940669 12.118883 43 H 4.149093 2.781708 2.084866 5.093278 12.399498 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066079 3.617346 1.516418 0.000000 15 C 4.671293 4.121609 2.677688 1.553807 0.000000 16 C 5.078924 5.054108 3.893848 2.587367 1.485177 17 C 5.808365 5.750543 4.987137 3.821165 2.457697 18 C 6.371741 5.878869 5.296744 4.361470 2.818461 19 C 5.794095 4.924881 4.472264 3.852107 2.412326 20 C 4.845219 3.857232 3.147829 2.661542 1.475362 21 C 5.491022 4.794364 2.596849 1.472674 1.574181 22 C 6.620951 6.175796 3.877814 2.617459 2.674385 23 C 8.505672 8.401149 6.079047 4.784817 4.870536 24 C 8.805694 8.377614 6.027102 4.829426 4.734183 25 C 10.207650 9.648534 7.301624 6.183459 5.979943 26 C 11.287371 10.867171 8.477620 7.327524 7.201763 27 C 12.582120 12.060225 9.680631 8.578636 8.381668 28 C 12.898047 12.167764 9.858986 8.844917 8.526651 29 C 11.974372 11.100980 8.875799 7.931927 7.532290 30 C 10.607903 9.796116 7.549450 6.561449 6.196413 31 C 14.299092 13.507590 11.220252 10.243110 9.890441 32 H 1.080202 3.134259 4.461994 4.885002 5.445678 33 H 3.149835 1.080281 2.876448 4.058184 4.417588 34 H 5.159955 5.480440 4.171697 2.768436 2.226750 35 H 7.443088 6.928824 6.316726 5.341897 3.790607 36 H 5.964057 4.894536 2.761018 2.186141 2.209845 37 H 9.275510 9.323651 7.023602 5.725049 5.841752 38 H 11.207787 10.977115 8.574171 7.378749 7.371895 39 H 13.433100 12.999446 10.595673 9.473722 9.323100 40 H 12.410260 11.385767 9.264165 8.416731 7.935198 41 H 9.934293 8.985862 6.838304 5.935316 5.485101 42 H 4.143919 2.666088 1.087416 2.175393 2.895818 43 H 3.893047 3.176953 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359607 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636848 3.726711 4.044288 3.615653 2.649894 22 C 3.096316 4.133898 4.643016 4.572935 3.880847 23 C 4.720915 5.567101 6.299814 6.603913 6.139712 24 C 4.842332 5.577554 6.000009 6.180777 5.786188 25 C 6.106187 6.669279 6.902909 7.108089 6.858677 26 C 7.185482 7.738288 8.086008 8.398572 8.166588 27 C 8.395224 8.845958 9.060660 9.374230 9.232125 28 C 8.671344 9.023238 9.011982 9.237270 9.179294 29 C 7.811002 8.135585 7.976598 8.089760 8.045866 30 C 6.495155 6.917351 6.853923 6.941721 6.802554 31 C 10.039986 10.321355 10.227115 10.456830 10.465248 32 H 5.615909 6.274323 6.965813 6.538009 5.694153 33 H 5.520060 6.125489 6.004334 4.883135 3.866464 34 H 1.082884 2.109482 3.402504 3.827954 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380942 4.358142 3.684003 2.728038 37 H 5.538274 6.326254 7.149096 7.560665 7.142148 38 H 7.237697 7.865499 8.397089 8.771783 8.476604 39 H 9.261978 9.714839 10.001758 10.371977 10.229836 40 H 8.306290 8.542800 8.202741 8.235072 8.266103 41 H 5.936881 6.332928 6.118628 6.072815 5.935482 42 H 4.305256 5.242188 5.253397 4.230485 2.932723 43 H 4.676236 5.872495 6.281185 5.509593 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540215 1.475022 0.000000 26 C 6.096928 4.721632 3.025056 2.507419 1.400788 27 C 7.281517 5.973485 4.408038 3.778604 2.421870 28 C 7.448668 6.305939 5.209624 4.268496 2.793599 29 C 6.486136 5.516515 4.953215 3.763931 2.421398 30 C 5.124808 4.130420 3.771731 2.484810 1.400264 31 C 8.829766 7.726979 6.623918 5.706900 4.232015 32 H 6.321308 7.339930 9.052545 9.476334 10.909271 33 H 4.999054 6.449844 8.782952 8.594979 9.769442 34 H 2.969138 3.077017 4.280075 4.703079 6.054297 35 H 4.841398 5.243134 6.652517 6.263864 6.981076 36 H 1.085548 2.129266 4.483625 3.906537 4.937327 37 H 4.931064 3.482313 1.080016 2.211308 2.944219 38 H 6.291830 4.839859 2.725628 2.734126 2.161297 39 H 8.227157 6.869151 5.071904 4.655411 3.406643 40 H 6.949117 6.155197 5.896384 4.634514 3.406246 41 H 4.466461 3.729730 4.035380 2.673208 2.145417 42 H 2.752653 4.145293 6.481073 6.199353 7.341288 43 H 3.076890 4.101361 6.080538 6.111884 7.380161 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722482 2.455986 1.438417 2.456758 3.724438 32 H 11.926645 13.249839 13.639912 12.770326 11.392992 33 H 11.046675 12.169631 12.156915 11.016231 9.767034 34 H 6.987793 8.268448 8.716412 7.998864 6.666659 35 H 8.113928 8.972569 8.842489 7.824467 6.827591 36 H 6.255949 7.319314 7.302888 6.216889 4.927172 37 H 2.915013 4.248631 5.283819 5.309240 4.310797 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874003 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083500 42 H 8.599463 9.712763 9.737411 8.652890 7.386950 43 H 8.469081 9.680984 9.932953 9.029779 7.719479 31 32 33 34 35 31 C 0.000000 32 H 15.055169 0.000000 33 H 13.448023 4.165316 0.000000 34 H 10.114860 5.563442 6.090509 0.000000 35 H 9.972483 8.010248 6.995534 4.185516 0.000000 36 H 8.621953 6.890956 4.865846 3.979689 5.081204 37 H 6.626590 9.742627 9.760782 4.969242 7.443523 38 H 4.587935 11.772310 11.255365 6.879544 8.490260 39 H 2.672045 14.060922 13.147963 9.054637 9.897626 40 H 2.673183 13.251740 11.202838 8.614111 7.985053 41 H 4.603185 10.767608 8.885559 6.259181 6.130133 42 H 11.044852 5.193442 2.568809 4.792211 6.214302 43 H 11.292357 4.797409 3.536032 4.764027 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605410 2.255862 0.000000 39 H 8.318896 4.703389 2.462615 0.000000 40 H 6.540237 6.331021 4.957273 4.297940 0.000000 41 H 4.123430 4.781238 4.293426 4.957438 2.486199 42 H 2.492685 7.489864 8.827322 10.679794 8.921261 43 H 3.226471 6.963450 8.497784 10.548299 9.471228 41 42 43 41 H 0.000000 42 H 6.571102 0.000000 43 H 7.095904 1.782416 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): 0.3255871 0.0636695 0.0617262 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 2864.6316563654 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000045 -0.000031 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 36. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2855 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 36. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2541 896. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001672 -0.000000393 -0.000000036 2 9 -0.000000605 -0.000002211 0.000000411 3 9 -0.000001838 0.000001334 -0.000000117 4 8 0.000001148 0.000000758 -0.000000198 5 1 0.000001215 0.000000902 -0.000000202 6 7 -0.000000561 0.000002461 -0.000000454 7 7 0.000000647 0.000001847 -0.000000309 8 7 -0.000000104 0.000002105 -0.000000364 9 7 0.000000233 -0.000000167 -0.000000040 10 7 -0.000000254 -0.000002114 0.000000341 11 6 0.000000250 0.000001929 -0.000000326 12 6 -0.000000781 0.000002527 -0.000000267 13 6 0.000000023 0.000002056 -0.000000377 14 6 0.000000257 0.000001027 -0.000000192 15 6 -0.000000568 0.000000225 -0.000000023 16 6 -0.000000273 -0.000000676 0.000000112 17 6 -0.000000873 -0.000001357 0.000000286 18 6 -0.000001993 -0.000001280 0.000000308 19 6 -0.000002175 -0.000000167 0.000000147 20 6 -0.000001445 0.000000385 0.000000021 21 6 -0.000000103 0.000000628 -0.000000061 22 6 0.000000504 0.000000051 -0.000000026 23 6 0.000001673 -0.000000949 0.000000053 24 6 0.000000871 -0.000000680 0.000000084 25 6 0.000000642 -0.000001001 0.000000128 26 6 0.000001299 -0.000001486 0.000000193 27 6 0.000001082 -0.000001775 0.000000224 28 6 0.000000185 -0.000001594 0.000000192 29 6 -0.000000503 -0.000001103 0.000000190 30 6 -0.000000273 -0.000000798 0.000000169 31 6 -0.000000100 -0.000001825 0.000000411 32 1 0.000000681 0.000001771 -0.000000340 33 1 -0.000001404 0.000002885 -0.000000407 34 1 0.000000533 -0.000000852 0.000000119 35 1 -0.000002292 -0.000001788 0.000000413 36 1 -0.000000591 0.000001079 -0.000000149 37 1 0.000002277 -0.000001381 0.000000114 38 1 0.000002033 -0.000001628 0.000000153 39 1 0.000001615 -0.000002130 0.000000268 40 1 -0.000001226 -0.000000960 0.000000226 41 1 -0.000000806 -0.000000459 0.000000118 42 1 -0.000000666 0.000002298 -0.000000345 43 1 0.000000595 0.000002505 -0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002885 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 0.000000096 RMS 0.000000017 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= 2.50D-11 DEPred=-3.64D-11 R=-6.86D-01 Trust test=-6.86D-01 RLast= 9.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-2.33911855D-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= 2.24700272D-03 Skip linear search -- no minimum in search direction. 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 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 -0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60287 0.00000 0.00000 0.00000 0.00000 2.60287 R15 2.18766 -0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 -0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 -0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 -0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 -0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 -0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 0.00000 0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 -0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 -0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 -0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10532 0.00000 0.00000 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D96 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13683 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14050 D99 3.12768 0.00000 0.00000 0.00000 0.00000 3.12768 D100 -0.00898 0.00000 0.00000 0.00000 0.00000 -0.00898 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14006 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00337 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 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 NO Predicted change in Energy=-4.260437D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582860 5.331211 7.264135 2 9 0 -1.125989 7.965000 3.820220 3 9 0 3.877135 9.621359 3.832069 4 8 0 3.100032 5.639931 4.899412 5 1 0 3.275045 5.388970 3.970570 6 7 0 5.296563 7.400535 0.961296 7 7 0 4.416006 5.999726 2.488752 8 7 0 4.967715 7.072030 3.097033 9 7 0 2.037244 7.549114 8.475042 10 7 0 -0.334701 9.377300 15.478921 11 6 0 4.635379 6.244782 1.209157 12 6 0 5.483617 7.895681 2.170863 13 6 0 4.926129 7.189484 4.545751 14 6 0 3.519074 6.945275 5.055736 15 6 0 2.407038 8.020754 4.910696 16 6 0 1.047496 7.532825 4.565270 17 6 0 0.103331 8.392367 4.139260 18 6 0 0.339799 9.824237 4.264406 19 6 0 1.628911 10.191371 4.201997 20 6 0 2.656160 9.361255 4.347056 21 6 0 3.043501 7.598250 6.287086 22 6 0 2.260639 6.935969 7.350807 23 6 0 0.956766 5.544716 8.846183 24 6 0 1.298764 6.773333 9.341062 25 6 0 0.947360 7.316158 10.666788 26 6 0 0.338730 6.517168 11.643206 27 6 0 0.005292 7.042947 12.881131 28 6 0 0.283814 8.385910 13.160686 29 6 0 0.896875 9.192555 12.196413 30 6 0 1.224936 8.656960 10.959945 31 6 0 -0.058805 8.935558 14.445031 32 1 0 4.306272 5.565841 0.436134 33 1 0 5.967395 8.828019 2.423272 34 1 0 0.817122 6.480117 4.671910 35 1 0 -0.478039 10.459530 4.598609 36 1 0 3.666296 8.391671 6.688364 37 1 0 0.375573 4.764130 9.314514 38 1 0 0.130026 5.471807 11.442379 39 1 0 -0.464770 6.421774 13.635151 40 1 0 1.110873 10.231583 12.420660 41 1 0 1.699812 9.271338 10.204297 42 1 0 5.297164 8.175357 4.815677 43 1 0 5.570559 6.422099 4.984050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112265 0.000000 3 F 5.953835 5.270191 0.000000 4 O 2.826488 4.942657 4.194626 0.000000 5 H 3.703295 5.101729 4.277244 0.977936 0.000000 6 N 7.602596 7.052747 3.897201 4.840789 4.145921 7 N 5.592666 6.028998 3.900142 2.769932 1.967384 8 N 5.643796 6.201099 2.868575 2.964409 2.541828 9 N 2.567461 5.643259 5.407087 4.190421 5.146712 10 N 9.355779 11.770558 12.387425 11.734195 12.703511 11 C 6.842166 6.555163 4.342335 4.042414 3.195046 12 C 6.908968 6.812641 2.884156 4.267888 3.794778 13 C 4.692572 6.144587 2.742945 2.420913 2.509733 14 C 3.351291 4.913547 2.964287 1.379840 1.912909 15 C 3.667640 3.697909 2.426223 2.479655 2.926356 16 C 3.523860 2.337929 3.592550 2.812046 3.148294 17 C 4.617848 1.340022 3.980751 4.139318 4.371341 18 C 5.543543 2.408859 3.569429 5.052776 5.326688 19 C 5.744560 3.562577 2.348675 4.833860 5.081966 20 C 5.089457 4.065924 1.350424 3.788189 4.037798 21 C 2.868373 4.858455 3.288621 2.400802 3.209483 22 C 1.744174 4.999319 4.712313 2.897176 3.853339 23 C 1.714776 5.954489 7.091468 4.492178 5.400952 24 C 2.544416 6.146478 6.716268 4.925183 5.887643 25 C 3.990228 7.182984 7.785301 6.380153 7.346530 26 C 4.704319 8.089544 9.119768 7.339829 8.292413 27 C 6.080248 9.177694 10.174719 8.674890 9.634574 28 C 6.766685 9.455634 10.072804 9.149871 10.118663 29 C 6.301422 8.703991 8.889773 8.409593 9.369495 30 C 4.984749 7.548597 7.666214 7.024849 7.983361 31 C 8.200711 10.722289 11.340058 10.581033 11.550203 32 H 7.354836 6.835018 5.306954 4.623998 3.686048 33 H 7.408493 7.280960 2.642591 4.951459 4.633567 34 H 2.937000 2.589582 4.465021 2.443225 2.779185 35 H 6.136122 2.692288 4.500850 6.010126 6.339610 36 H 3.746817 5.601276 3.116891 3.330628 4.068869 37 H 2.446054 6.533568 8.118548 5.261448 6.111882 38 H 4.425858 8.117320 9.443327 7.187462 8.107153 39 H 6.780263 9.957491 11.188830 9.467430 10.414271 40 H 7.129247 9.171069 9.043698 9.033781 9.976901 41 H 4.917605 7.102683 6.743036 6.579479 7.510892 42 H 5.280167 6.503236 2.252752 3.356008 3.545014 43 H 4.721288 6.969849 3.798685 2.592769 2.713647 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191557 6.625314 6.143147 0.000000 10 N 15.696502 14.238038 13.665323 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825897 15.431802 12 C 1.320307 2.198975 1.342515 7.193071 14.599741 13 C 3.609721 2.430432 1.454067 4.890226 12.328709 14 C 4.486777 2.878881 2.439497 3.775194 11.375813 15 C 4.932726 3.739829 3.278188 3.614381 11.002033 16 C 5.573213 4.243722 4.211433 4.033136 11.154386 17 C 6.168698 5.200776 5.147014 4.821835 11.390780 18 C 6.430737 5.864751 5.509539 5.078087 11.243667 19 C 5.634056 5.317236 4.700942 5.040553 11.475517 20 C 4.720119 4.224953 3.485168 4.550514 11.526661 21 C 5.786141 4.343546 3.762439 2.408758 9.953245 22 C 7.089323 5.400161 5.043944 1.299907 8.874803 23 C 9.189633 7.251918 7.174478 2.307117 7.768513 24 C 9.305712 7.567683 7.248333 1.377382 6.864558 25 C 10.635754 8.980243 8.574616 2.458834 5.389677 26 C 11.809473 10.034737 9.735114 3.739937 4.831830 27 C 13.046375 11.337736 10.970646 4.878387 3.509033 28 C 13.225874 11.690127 11.177761 5.072475 2.596079 29 C 12.198214 10.808197 10.191520 4.224919 3.510808 30 C 10.868750 9.434242 8.851315 2.839350 4.834512 31 C 14.589290 13.099453 12.550527 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585214 16.197262 33 H 2.150605 3.226506 2.129980 7.328410 14.507518 34 H 5.889076 4.236617 4.478618 4.134642 11.247748 35 H 7.478872 6.949319 6.586815 5.461127 10.934942 36 H 6.036508 4.890829 4.041387 2.560455 9.708416 37 H 10.047041 8.027629 8.066675 3.349925 7.732124 38 H 11.843403 9.940612 9.777973 4.093626 5.635825 39 H 13.956273 12.175481 11.873781 5.844459 3.485906 40 H 12.524051 11.290496 10.572986 4.860216 3.488903 41 H 10.093047 8.809699 8.125845 2.463785 5.654390 42 H 3.931489 3.305207 2.068721 4.940669 12.118884 43 H 4.149092 2.781709 2.084866 5.093279 12.399500 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066079 3.617347 1.516418 0.000000 15 C 4.671292 4.121610 2.677687 1.553807 0.000000 16 C 5.078923 5.054110 3.893848 2.587367 1.485177 17 C 5.808363 5.750544 4.987137 3.821165 2.457697 18 C 6.371739 5.878871 5.296744 4.361470 2.818461 19 C 5.794093 4.924882 4.472263 3.852107 2.412326 20 C 4.845217 3.857232 3.147829 2.661542 1.475362 21 C 5.491021 4.794364 2.596849 1.472674 1.574181 22 C 6.620951 6.175796 3.877814 2.617460 2.674384 23 C 8.505672 8.401150 6.079047 4.784817 4.870535 24 C 8.805694 8.377615 6.027102 4.829427 4.734182 25 C 10.207649 9.648535 7.301625 6.183459 5.979942 26 C 11.287371 10.867173 8.477623 7.327525 7.201760 27 C 12.582120 12.060226 9.680633 8.578637 8.381666 28 C 12.898046 12.167765 9.858987 8.844917 8.526650 29 C 11.974371 11.100979 8.875798 7.931926 7.532289 30 C 10.607902 9.796115 7.549449 6.561449 6.196412 31 C 14.299091 13.507591 11.220253 10.243111 9.890440 32 H 1.080202 3.134259 4.461994 4.885002 5.445677 33 H 3.149835 1.080281 2.876448 4.058185 4.417589 34 H 5.159954 5.480441 4.171697 2.768436 2.226750 35 H 7.443087 6.928825 6.316726 5.341898 3.790607 36 H 5.964056 4.894536 2.761018 2.186141 2.209845 37 H 9.275510 9.323652 7.023603 5.725049 5.841752 38 H 11.207788 10.977118 8.574175 7.378751 7.371892 39 H 13.433100 12.999447 10.595677 9.473724 9.323097 40 H 12.410258 11.385766 9.264163 8.416730 7.935197 41 H 9.934291 8.985860 6.838302 5.935315 5.485101 42 H 4.143919 2.666088 1.087416 2.175393 2.895817 43 H 3.893048 3.176953 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359607 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636848 3.726711 4.044288 3.615653 2.649894 22 C 3.096315 4.133897 4.643016 4.572935 3.880846 23 C 4.720913 5.567099 6.299812 6.603912 6.139711 24 C 4.842329 5.577551 6.000006 6.180775 5.786187 25 C 6.106184 6.669275 6.902904 7.108086 6.858675 26 C 7.185477 7.738280 8.086000 8.398567 8.166585 27 C 8.395219 8.845951 9.060652 9.374224 9.232122 28 C 8.671340 9.023233 9.011977 9.237266 9.179292 29 C 7.811000 8.135583 7.976596 8.089758 8.045865 30 C 6.495154 6.917350 6.853922 6.941720 6.802553 31 C 10.039982 10.321350 10.227110 10.456826 10.465245 32 H 5.615907 6.274321 6.965811 6.538006 5.694151 33 H 5.520063 6.125492 6.004337 4.883138 3.866467 34 H 1.082884 2.109482 3.402504 3.827953 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380941 4.358142 3.684004 2.728038 37 H 5.538273 6.326252 7.149095 7.560664 7.142148 38 H 7.237691 7.865489 8.397080 8.771777 8.476601 39 H 9.261972 9.714830 10.001748 10.371970 10.229832 40 H 8.306290 8.542800 8.202741 8.235071 8.266103 41 H 5.936882 6.332931 6.118631 6.072816 5.935483 42 H 4.305256 5.242188 5.253397 4.230485 2.932723 43 H 4.676236 5.872495 6.281185 5.509593 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540215 1.475022 0.000000 26 C 6.096929 4.721633 3.025056 2.507419 1.400788 27 C 7.281518 5.973485 4.408038 3.778604 2.421870 28 C 7.448668 6.305939 5.209624 4.268496 2.793599 29 C 6.486135 5.516514 4.953216 3.763931 2.421398 30 C 5.124807 4.130420 3.771731 2.484810 1.400264 31 C 8.829766 7.726979 6.623918 5.706901 4.232015 32 H 6.321307 7.339929 9.052545 9.476333 10.909270 33 H 4.999055 6.449844 8.782953 8.594980 9.769443 34 H 2.969138 3.077016 4.280074 4.703077 6.054294 35 H 4.841397 5.243133 6.652515 6.263860 6.981071 36 H 1.085548 2.129266 4.483625 3.906538 4.937327 37 H 4.931064 3.482313 1.080016 2.211308 2.944219 38 H 6.291831 4.839860 2.725628 2.734127 2.161297 39 H 8.227158 6.869151 5.071904 4.655411 3.406643 40 H 6.949116 6.155197 5.896384 4.634514 3.406246 41 H 4.466460 3.729730 4.035381 2.673208 2.145417 42 H 2.752652 4.145293 6.481073 6.199354 7.341288 43 H 3.076890 4.101361 6.080539 6.111886 7.380163 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926645 13.249839 13.639911 12.770325 11.392990 33 H 11.046677 12.169633 12.156916 11.016230 9.767034 34 H 6.987789 8.268443 8.716409 7.998863 6.666658 35 H 8.113919 8.972559 8.842482 7.824464 6.827589 36 H 6.255950 7.319315 7.302888 6.216889 4.927171 37 H 2.915013 4.248632 5.283820 5.309241 4.310798 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874003 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083499 42 H 8.599466 9.712766 9.737412 8.652889 7.386948 43 H 8.469086 9.680988 9.932955 9.029779 7.719478 31 32 33 34 35 31 C 0.000000 32 H 15.055169 0.000000 33 H 13.448024 4.165316 0.000000 34 H 10.114857 5.563441 6.090512 0.000000 35 H 9.972476 8.010245 6.995537 4.185516 0.000000 36 H 8.621953 6.890956 4.865847 3.979688 5.081204 37 H 6.626591 9.742626 9.760783 4.969240 7.443520 38 H 4.587935 11.772311 11.255368 6.879537 8.490248 39 H 2.672045 14.060922 13.147966 9.054631 9.897614 40 H 2.673183 13.251739 11.202837 8.614110 7.985053 41 H 4.603185 10.767606 8.885558 6.259182 6.130137 42 H 11.044853 5.193442 2.568809 4.792211 6.214301 43 H 11.292359 4.797410 3.536031 4.764027 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605412 2.255861 0.000000 39 H 8.318898 4.703389 2.462615 0.000000 40 H 6.540235 6.331022 4.957273 4.297940 0.000000 41 H 4.123428 4.781239 4.293426 4.957438 2.486198 42 H 2.492685 7.489864 8.827326 10.679798 8.921259 43 H 3.226471 6.963451 8.497791 10.548305 9.471226 41 42 43 41 H 0.000000 42 H 6.571099 0.000000 43 H 7.095901 1.782416 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): 0.3255872 0.0636695 0.0617262 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 2864.6317839909 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000008 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1043 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1873 5. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 2 cycles NFock= 2 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 0.000001664 -0.000000377 -0.000000021 2 9 -0.000000646 -0.000002219 0.000000386 3 9 -0.000001836 0.000001333 -0.000000090 4 8 0.000001126 0.000000755 -0.000000156 5 1 0.000001233 0.000000891 -0.000000242 6 7 -0.000000567 0.000002444 -0.000000407 7 7 0.000000629 0.000001790 -0.000000361 8 7 -0.000000107 0.000002108 -0.000000358 9 7 0.000000225 -0.000000150 -0.000000005 10 7 -0.000000262 -0.000002096 0.000000384 11 6 0.000000285 0.000001923 -0.000000272 12 6 -0.000000779 0.000002575 -0.000000345 13 6 0.000000003 0.000002060 -0.000000354 14 6 0.000000248 0.000001078 -0.000000176 15 6 -0.000000569 0.000000241 -0.000000048 16 6 -0.000000239 -0.000000685 0.000000131 17 6 -0.000000866 -0.000001379 0.000000296 18 6 -0.000001893 -0.000001248 0.000000291 19 6 -0.000002137 -0.000000227 0.000000153 20 6 -0.000001546 0.000000419 -0.000000004 21 6 -0.000000080 0.000000634 -0.000000067 22 6 0.000000516 0.000000030 -0.000000086 23 6 0.000001680 -0.000000928 0.000000057 24 6 0.000000835 -0.000000724 0.000000137 25 6 0.000000640 -0.000001011 0.000000121 26 6 0.000001338 -0.000001474 0.000000189 27 6 0.000001132 -0.000001676 0.000000269 28 6 0.000000164 -0.000001547 0.000000300 29 6 -0.000000578 -0.000001152 0.000000268 30 6 -0.000000316 -0.000000808 0.000000170 31 6 -0.000000036 -0.000001940 0.000000151 32 1 0.000000683 0.000001779 -0.000000338 33 1 -0.000001404 0.000002893 -0.000000407 34 1 0.000000526 -0.000000862 0.000000113 35 1 -0.000002324 -0.000001767 0.000000425 36 1 -0.000000600 0.000001079 -0.000000150 37 1 0.000002285 -0.000001369 0.000000114 38 1 0.000002049 -0.000001631 0.000000158 39 1 0.000001638 -0.000002131 0.000000251 40 1 -0.000001238 -0.000000970 0.000000209 41 1 -0.000000814 -0.000000448 0.000000105 42 1 -0.000000660 0.000002298 -0.000000345 43 1 0.000000600 0.000002492 -0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002893 RMS 0.000001103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000030 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 Trust test= 0.00D+00 RLast= 1.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.88812389D-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= 2.24700273D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002033 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 -0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60287 0.00000 0.00000 0.00000 0.00000 2.60287 R15 2.18766 0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 -0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 -0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 -0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 -0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 -0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 -0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 -0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 -0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 -0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 -0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A7 2.27677 0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90258 -0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 -0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 -0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10532 -0.00000 0.00000 0.00000 0.00000 2.10532 A26 2.03695 0.00000 0.00000 -0.00000 -0.00000 2.03695 A27 2.14564 -0.00000 0.00000 -0.00000 -0.00000 2.14564 A28 1.94359 0.00000 0.00000 0.00000 0.00000 1.94359 A29 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A30 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A31 2.10126 -0.00000 0.00000 -0.00000 -0.00000 2.10126 A32 2.08428 0.00000 0.00000 0.00000 0.00000 2.08428 A33 2.09755 0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11204 0.00000 0.00000 -0.00000 -0.00000 2.11204 A35 2.07474 -0.00000 0.00000 0.00000 0.00000 2.07474 A36 2.07906 0.00000 0.00000 0.00000 0.00000 2.07906 A37 2.00525 0.00000 0.00000 0.00000 0.00000 2.00525 A38 2.06947 0.00000 0.00000 -0.00000 -0.00000 2.06947 A39 2.18534 -0.00000 0.00000 -0.00000 -0.00000 2.18534 A40 2.17335 -0.00000 0.00000 -0.00000 -0.00000 2.17335 A41 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 A42 2.13774 -0.00000 0.00000 -0.00000 -0.00000 2.13774 A43 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 A44 2.18258 -0.00000 0.00000 -0.00000 -0.00000 2.18258 A45 2.03519 0.00000 0.00000 -0.00000 -0.00000 2.03519 A46 2.13598 0.00000 0.00000 0.00000 0.00000 2.13598 A47 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A48 1.94494 -0.00000 0.00000 -0.00000 -0.00000 1.94494 A49 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A50 2.19265 -0.00000 0.00000 0.00000 0.00000 2.19265 A51 2.09703 0.00000 0.00000 0.00000 0.00000 2.09703 A52 1.93297 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A53 2.10199 0.00000 0.00000 0.00000 0.00000 2.10199 A54 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A55 1.99592 -0.00000 0.00000 0.00000 0.00000 1.99592 A56 2.07780 0.00000 0.00000 0.00000 0.00000 2.07780 A57 2.20944 -0.00000 0.00000 -0.00000 -0.00000 2.20944 A58 2.11776 -0.00000 0.00000 -0.00000 -0.00000 2.11776 A59 2.08670 0.00000 0.00000 0.00000 0.00000 2.08671 A60 2.07872 -0.00000 0.00000 0.00000 0.00000 2.07872 A61 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A62 2.09928 0.00000 0.00000 -0.00000 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D59 -0.19238 0.00000 0.00000 -0.00000 -0.00000 -0.19238 D60 -2.54930 0.00000 0.00000 -0.00000 -0.00000 -2.54931 D61 2.32753 0.00000 0.00000 0.00000 0.00000 2.32753 D62 -0.02939 0.00000 0.00000 0.00000 0.00000 -0.02939 D63 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D64 -0.20508 0.00000 0.00000 -0.00000 -0.00000 -0.20508 D65 -0.01840 -0.00000 0.00000 -0.00000 -0.00000 -0.01840 D66 2.92186 0.00000 0.00000 0.00000 0.00000 2.92186 D67 -2.82269 0.00000 0.00000 -0.00000 -0.00000 -2.82269 D68 0.53623 0.00000 0.00000 -0.00000 -0.00000 0.53623 D69 0.51590 0.00000 0.00000 -0.00000 -0.00000 0.51590 D70 -2.40836 -0.00000 0.00000 -0.00000 -0.00000 -2.40836 D71 -0.28212 0.00000 0.00000 -0.00000 -0.00000 -0.28212 D72 2.62557 0.00000 0.00000 0.00000 0.00000 2.62557 D73 2.72193 0.00000 0.00000 0.00000 0.00000 2.72194 D74 -0.25477 -0.00000 0.00000 0.00000 0.00000 -0.25477 D75 -0.14304 0.00000 0.00000 -0.00001 -0.00001 -0.14304 D76 2.98585 -0.00000 0.00000 -0.00001 -0.00001 2.98584 D77 1.17346 0.00000 0.00000 -0.00001 -0.00001 1.17346 D78 -1.98083 -0.00000 0.00000 -0.00001 -0.00001 -1.98084 D79 -2.75550 0.00000 0.00000 -0.00000 -0.00000 -2.75551 D80 0.37339 0.00000 0.00000 -0.00001 -0.00001 0.37338 D81 0.01168 -0.00000 0.00000 0.00000 0.00000 0.01168 D82 -3.13821 0.00000 0.00000 0.00000 0.00000 -3.13821 D83 -3.12470 -0.00000 0.00000 0.00000 0.00000 -3.12470 D84 0.00860 0.00000 0.00000 0.00000 0.00000 0.00860 D85 -3.00726 0.00000 0.00000 0.00003 0.00003 -3.00723 D86 0.13504 0.00000 0.00000 0.00003 0.00003 0.13507 D87 0.14297 0.00000 0.00000 0.00003 0.00003 0.14300 D88 -2.99792 0.00000 0.00000 0.00003 0.00003 -2.99789 D89 -3.13341 -0.00000 0.00000 0.00000 0.00000 -3.13341 D90 0.01838 -0.00000 0.00000 0.00000 0.00000 0.01838 D91 0.00749 -0.00000 0.00000 0.00000 0.00000 0.00749 D92 -3.12391 0.00000 0.00000 0.00000 0.00000 -3.12391 D93 3.13491 0.00000 0.00000 -0.00000 -0.00000 3.13491 D94 -0.00544 0.00000 0.00000 -0.00000 -0.00000 -0.00544 D95 -0.00600 -0.00000 0.00000 -0.00000 -0.00000 -0.00600 D96 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14050 0.00000 0.00000 0.00000 0.00000 -3.14050 D99 3.12768 -0.00000 0.00000 -0.00000 -0.00000 3.12768 D100 -0.00898 -0.00000 0.00000 -0.00000 -0.00000 -0.00898 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14006 -0.00000 0.00000 0.00000 0.00000 -3.14006 D103 3.13534 -0.00000 0.00000 -0.00000 -0.00000 3.13533 D104 -0.00337 -0.00000 0.00000 -0.00000 -0.00000 -0.00337 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 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 0.000020 0.000004 NO Predicted change in Energy=-7.385672D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582838 5.331221 7.264128 2 9 0 -1.125985 7.965015 3.820194 3 9 0 3.877144 9.621361 3.832077 4 8 0 3.100021 5.639934 4.899412 5 1 0 3.275042 5.388970 3.970572 6 7 0 5.296568 7.400526 0.961302 7 7 0 4.416016 5.999714 2.488760 8 7 0 4.967717 7.072023 3.097039 9 7 0 2.037236 7.549118 8.475041 10 7 0 -0.334680 9.377286 15.478935 11 6 0 4.635391 6.244768 1.209165 12 6 0 5.483616 7.895676 2.170869 13 6 0 4.926125 7.189480 4.545758 14 6 0 3.519068 6.945277 5.055737 15 6 0 2.407036 8.020760 4.910692 16 6 0 1.047494 7.532834 4.565259 17 6 0 0.103335 8.392379 4.139242 18 6 0 0.339806 9.824248 4.264387 19 6 0 1.628919 10.191380 4.201986 20 6 0 2.656164 9.361260 4.347053 21 6 0 3.043492 7.598254 6.287085 22 6 0 2.260626 6.935974 7.350803 23 6 0 0.956748 5.544724 8.846178 24 6 0 1.298754 6.773337 9.341061 25 6 0 0.947357 7.316158 10.666789 26 6 0 0.338759 6.517157 11.643218 27 6 0 0.005326 7.042933 12.881147 28 6 0 0.283823 8.385903 13.160694 29 6 0 0.896853 9.192558 12.196410 30 6 0 1.224908 8.656967 10.959938 31 6 0 -0.058790 8.935547 14.445042 32 1 0 4.306291 5.565823 0.436143 33 1 0 5.967388 8.828018 2.423277 34 1 0 0.817116 6.480127 4.671899 35 1 0 -0.478033 10.459544 4.598583 36 1 0 3.666287 8.391674 6.688364 37 1 0 0.375549 4.764141 9.314507 38 1 0 0.130078 5.471791 11.442398 39 1 0 -0.464710 6.421751 13.635176 40 1 0 1.110831 10.231592 12.420651 41 1 0 1.699761 9.271353 10.204283 42 1 0 5.297164 8.175352 4.815684 43 1 0 5.570550 6.422093 4.984060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112267 0.000000 3 F 5.953832 5.270193 0.000000 4 O 2.826487 4.942655 4.194625 0.000000 5 H 3.703295 5.101731 4.277247 0.977936 0.000000 6 N 7.602593 7.052737 3.897207 4.840786 4.145917 7 N 5.592667 6.029005 3.900155 2.769933 1.967384 8 N 5.643795 6.201096 2.868580 2.964408 2.541825 9 N 2.567461 5.643274 5.407085 4.190420 5.146712 10 N 9.355777 11.770595 12.387426 11.734192 12.703510 11 C 6.842165 6.555164 4.342348 4.042413 3.195044 12 C 6.908964 6.812629 2.884156 4.267885 3.794774 13 C 4.692572 6.144586 2.742944 2.420913 2.509731 14 C 3.351291 4.913547 2.964285 1.379839 1.912909 15 C 3.667640 3.697909 2.426222 2.479654 2.926359 16 C 3.523860 2.337929 3.592551 2.812045 3.148297 17 C 4.617849 1.340022 3.980752 4.139316 4.371343 18 C 5.543543 2.408858 3.569429 5.052775 5.326690 19 C 5.744561 3.562578 2.348675 4.833860 5.081970 20 C 5.089456 4.065923 1.350424 3.788188 4.037801 21 C 2.868373 4.858457 3.288617 2.400801 3.209483 22 C 1.744174 4.999326 4.712310 2.897175 3.853340 23 C 1.714776 5.954502 7.091466 4.492176 5.400952 24 C 2.544416 6.146497 6.716266 4.925181 5.887642 25 C 3.990228 7.183009 7.785300 6.380151 7.346529 26 C 4.704318 8.089590 9.119768 7.339823 8.292409 27 C 6.080247 9.177742 10.174720 8.674885 9.634571 28 C 6.766684 9.455667 10.072805 9.149868 10.118662 29 C 6.301421 8.704006 8.889773 8.409593 9.369497 30 C 4.984749 7.548605 7.666213 7.024850 7.983363 31 C 8.200710 10.722324 11.340059 10.581031 11.550202 32 H 7.354836 6.835024 5.306969 4.623997 3.686047 33 H 7.408488 7.280940 2.642580 4.951455 4.633562 34 H 2.937000 2.589582 4.465022 2.443224 2.779188 35 H 6.136124 2.692287 4.500850 6.010126 6.339613 36 H 3.746817 5.601278 3.116884 3.330628 4.068869 37 H 2.446054 6.533580 8.118546 5.261447 6.111883 38 H 4.425857 8.117379 9.443326 7.187454 8.107147 39 H 6.780263 9.957550 11.188831 9.467424 10.414266 40 H 7.129247 9.171072 9.043698 9.033782 9.976904 41 H 4.917604 7.102672 6.743034 6.579482 7.510896 42 H 5.280168 6.503236 2.252749 3.356008 3.545013 43 H 4.721288 6.969848 3.798684 2.592769 2.713643 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191556 6.625316 6.143146 0.000000 10 N 15.696502 14.238039 13.665320 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825898 15.431805 12 C 1.320307 2.198976 1.342515 7.193068 14.599738 13 C 3.609721 2.430431 1.454067 4.890223 12.328703 14 C 4.486775 2.878885 2.439497 3.775194 11.375811 15 C 4.932724 3.739837 3.278189 3.614386 11.002042 16 C 5.573207 4.243730 4.211432 4.033144 11.154404 17 C 6.168690 5.200784 5.147013 4.821848 11.390809 18 C 6.430730 5.864759 5.509538 5.078100 11.243700 19 C 5.634052 5.317247 4.700943 5.040563 11.475541 20 C 4.720119 4.224964 3.485171 4.550518 11.526673 21 C 5.786139 4.343550 3.762440 2.408758 9.953246 22 C 7.089321 5.400163 5.043943 1.299907 8.874803 23 C 9.189630 7.251918 7.174476 2.307117 7.768511 24 C 9.305709 7.567684 7.248331 1.377382 6.864558 25 C 10.635752 8.980244 8.574614 2.458834 5.389676 26 C 11.809468 10.034734 9.735106 3.739935 4.831830 27 C 13.046371 11.337733 10.970639 4.878386 3.509033 28 C 13.225873 11.690128 11.177758 5.072476 2.596079 29 C 12.198217 10.808202 10.191523 4.224921 3.510808 30 C 10.868752 9.434248 8.851319 2.839352 4.834512 31 C 14.589290 13.099454 12.550524 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585217 16.197266 33 H 2.150605 3.226506 2.129980 7.328405 14.507514 34 H 5.889070 4.236623 4.478617 4.134649 11.247764 35 H 7.478865 6.949327 6.586814 5.461144 10.934985 36 H 6.036508 4.890833 4.041387 2.560454 9.708414 37 H 10.047038 8.027630 8.066674 3.349926 7.732121 38 H 11.843394 9.940604 9.777960 4.093622 5.635825 39 H 13.956267 12.175475 11.873771 5.844457 3.485906 40 H 12.524056 11.290505 10.572992 4.860219 3.488903 41 H 10.093052 8.809708 8.125854 2.463790 5.654390 42 H 3.931490 3.305207 2.068721 4.940667 12.118879 43 H 4.149093 2.781704 2.084866 5.093274 12.399488 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539608 0.000000 14 C 4.066080 3.617344 1.516419 0.000000 15 C 4.671297 4.121605 2.677688 1.553807 0.000000 16 C 5.078925 5.054101 3.893848 2.587367 1.485176 17 C 5.808366 5.750533 4.987136 3.821164 2.457697 18 C 6.371743 5.878860 5.296744 4.361469 2.818461 19 C 5.794100 4.924874 4.472264 3.852108 2.412327 20 C 4.845225 3.857227 3.147830 2.661542 1.475362 21 C 5.491023 4.794362 2.596849 1.472674 1.574181 22 C 6.620951 6.175793 3.877813 2.617459 2.674386 23 C 8.505671 8.401147 6.079045 4.784817 4.870538 24 C 8.805694 8.377611 6.027099 4.829426 4.734186 25 C 10.207650 9.648531 7.301621 6.183458 5.979948 26 C 11.287369 10.867165 8.477611 7.327520 7.201770 27 C 12.582119 12.060219 9.680622 8.578633 8.381676 28 C 12.898048 12.167762 9.858982 8.844916 8.526658 29 C 11.974376 11.100981 8.875800 7.931928 7.532293 30 C 10.607906 9.796117 7.549453 6.561451 6.196416 31 C 14.299093 13.507588 11.220248 10.243109 9.890448 32 H 1.080202 3.134259 4.461994 4.885004 5.445684 33 H 3.149835 1.080281 2.876449 4.058181 4.417579 34 H 5.159956 5.480434 4.171696 2.768436 2.226750 35 H 7.443090 6.928815 6.316726 5.341898 3.790607 36 H 5.964058 4.894534 2.761019 2.186140 2.209844 37 H 9.275509 9.323649 7.023602 5.725049 5.841754 38 H 11.207782 10.977105 8.574157 7.378743 7.371903 39 H 13.433097 12.999438 10.595661 9.473718 9.323110 40 H 12.410266 11.385771 9.264170 8.416735 7.935200 41 H 9.934298 8.985866 6.838313 5.935321 5.485100 42 H 4.143920 2.666089 1.087416 2.175393 2.895819 43 H 3.893045 3.176956 1.093744 2.118358 3.545271 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745522 2.359608 1.341824 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636849 3.726713 4.044289 3.615654 2.649893 22 C 3.096319 4.133902 4.643021 4.572939 3.880847 23 C 4.720920 5.567109 6.299822 6.603919 6.139713 24 C 4.842339 5.577566 6.000022 6.180786 5.786192 25 C 6.106198 6.669295 6.902926 7.108102 6.858682 26 C 7.185500 7.738316 8.086038 8.398593 8.166597 27 C 8.395243 8.845988 9.060692 9.374252 9.232135 28 C 8.671356 9.023260 9.012006 9.237287 9.179302 29 C 7.811008 8.135595 7.976611 8.089770 8.045870 30 C 6.495158 6.917358 6.853931 6.941727 6.802556 31 C 10.040000 10.321378 10.227141 10.456849 10.465256 32 H 5.615914 6.274329 6.965819 6.538017 5.694162 33 H 5.520049 6.125474 6.004319 4.883121 3.866454 34 H 1.082884 2.109482 3.402504 3.827955 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478975 4.380943 4.358144 3.684004 2.728036 37 H 5.538279 6.326261 7.149103 7.560670 7.142149 38 H 7.237720 7.865535 8.397125 8.771808 8.476614 39 H 9.262001 9.714876 10.001796 10.372003 10.229848 40 H 8.306292 8.542803 8.202746 8.235076 8.266106 41 H 5.936876 6.332922 6.118622 6.072811 5.935480 42 H 4.305257 5.242188 5.253398 4.230486 2.932724 43 H 4.676236 5.872494 6.281184 5.509593 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540214 1.475022 0.000000 26 C 6.096926 4.721631 3.025057 2.507418 1.400788 27 C 7.281516 5.973484 4.408038 3.778604 2.421869 28 C 7.448668 6.305939 5.209623 4.268495 2.793598 29 C 6.486138 5.516516 4.953214 3.763931 2.421398 30 C 5.124810 4.130421 3.771730 2.484810 1.400264 31 C 8.829766 7.726979 6.623917 5.706900 4.232015 32 H 6.321310 7.339931 9.052545 9.476335 10.909273 33 H 4.999050 6.449839 8.782949 8.594974 9.769438 34 H 2.969138 3.077019 4.280080 4.703086 6.054306 35 H 4.841401 5.243140 6.652527 6.263880 6.981099 36 H 1.085548 2.129266 4.483624 3.906536 4.937325 37 H 4.931065 3.482313 1.080016 2.211307 2.944218 38 H 6.291826 4.839856 2.725630 2.734126 2.161297 39 H 8.227155 6.869150 5.071905 4.655410 3.406643 40 H 6.949120 6.155199 5.896382 4.634514 3.406245 41 H 4.466465 3.729733 4.035378 2.673209 2.145417 42 H 2.752654 4.145293 6.481072 6.199352 7.341285 43 H 3.076890 4.101359 6.080535 6.111879 7.380154 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722482 2.455986 1.438417 2.456758 3.724438 32 H 11.926646 13.249840 13.639915 12.770331 11.392996 33 H 11.046667 12.169623 12.156911 11.016230 9.767034 34 H 6.987810 8.268464 8.716423 7.998869 6.666661 35 H 8.113967 8.972610 8.842520 7.824483 6.827601 36 H 6.255944 7.319309 7.302886 6.216892 4.927175 37 H 2.915015 4.248632 5.283817 5.309237 4.310794 38 H 1.084743 2.134022 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874003 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083500 42 H 8.599454 9.712755 9.737408 8.652893 7.386954 43 H 8.469065 9.680968 9.932944 9.029779 7.719481 31 32 33 34 35 31 C 0.000000 32 H 15.055173 0.000000 33 H 13.448019 4.165316 0.000000 34 H 10.114872 5.563445 6.090500 0.000000 35 H 9.972517 8.010254 6.995519 4.185516 0.000000 36 H 8.621952 6.890959 4.865843 3.979689 5.081207 37 H 6.626588 9.742627 9.760779 4.969246 7.443532 38 H 4.587935 11.772308 11.255353 6.879565 8.490306 39 H 2.672045 14.060922 13.147953 9.054657 9.897675 40 H 2.673183 13.251747 11.202841 8.614111 7.985061 41 H 4.603185 10.767614 8.885563 6.259175 6.130127 42 H 11.044849 5.193443 2.568809 4.792211 6.214303 43 H 11.292347 4.797405 3.536038 4.764027 7.282511 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605401 2.255868 0.000000 39 H 8.318890 4.703391 2.462615 0.000000 40 H 6.540242 6.331017 4.957273 4.297940 0.000000 41 H 4.123438 4.781234 4.293426 4.957438 2.486199 42 H 2.492687 7.489864 8.827307 10.679782 8.921268 43 H 3.226472 6.963448 8.497761 10.548278 9.471233 41 42 43 41 H 0.000000 42 H 6.571113 0.000000 43 H 7.095916 1.782416 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): 0.3255866 0.0636695 0.0617261 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 2864.6312877430 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000037 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2461. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2078 304. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2461. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3229 3105. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001577 -0.000000525 0.000000012 2 9 -0.000000605 -0.000002227 0.000000428 3 9 -0.000001727 0.000001359 -0.000000181 4 8 0.000001218 0.000000704 -0.000000310 5 1 0.000001173 0.000000929 -0.000000101 6 7 -0.000000458 0.000002515 -0.000000325 7 7 0.000000578 0.000001761 -0.000000192 8 7 -0.000000032 0.000002213 -0.000000474 9 7 0.000000218 -0.000000084 -0.000000023 10 7 -0.000000279 -0.000002124 0.000000304 11 6 0.000000245 0.000002043 -0.000000458 12 6 -0.000000809 0.000002468 -0.000000364 13 6 0.000000026 0.000002033 -0.000000297 14 6 0.000000179 0.000000940 -0.000000145 15 6 -0.000000465 0.000000242 0.000000101 16 6 -0.000000200 -0.000000744 0.000000125 17 6 -0.000000977 -0.000001268 0.000000198 18 6 -0.000001908 -0.000001070 0.000000328 19 6 -0.000002318 -0.000000353 0.000000180 20 6 -0.000001578 0.000000465 0.000000034 21 6 -0.000000073 0.000000723 -0.000000218 22 6 0.000000546 0.000000091 0.000000131 23 6 0.000001699 -0.000001043 0.000000056 24 6 0.000000930 -0.000000684 -0.000000111 25 6 0.000000629 -0.000000981 0.000000149 26 6 0.000001250 -0.000001561 0.000000218 27 6 0.000001024 -0.000001854 0.000000205 28 6 0.000000152 -0.000001604 0.000000231 29 6 -0.000000447 -0.000001042 0.000000181 30 6 -0.000000199 -0.000000768 0.000000109 31 6 -0.000000082 -0.000001770 0.000000524 32 1 0.000000651 0.000001749 -0.000000331 33 1 -0.000001432 0.000002811 -0.000000408 34 1 0.000000525 -0.000000900 0.000000126 35 1 -0.000002250 -0.000001846 0.000000403 36 1 -0.000000626 0.000001039 -0.000000155 37 1 0.000002305 -0.000001333 0.000000072 38 1 0.000002011 -0.000001585 0.000000140 39 1 0.000001590 -0.000002111 0.000000259 40 1 -0.000001208 -0.000000949 0.000000240 41 1 -0.000000789 -0.000000484 0.000000130 42 1 -0.000000673 0.000002316 -0.000000349 43 1 0.000000609 0.000002508 -0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002811 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 0.000000229 RMS 0.000000056 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= -2.00D-11 DEPred=-7.39D-12 R= 2.71D+00 Trust test= 2.71D+00 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-6.67265634D-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= 2.24700265D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60287 -0.00000 0.00000 0.00000 0.00000 2.60287 R15 2.18766 -0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 -0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 -0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 -0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04093 -0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 -0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 -0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 -0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10532 -0.00000 0.00000 -0.00000 -0.00000 2.10532 A26 2.03695 -0.00000 0.00000 0.00000 0.00000 2.03695 A27 2.14564 0.00000 0.00000 0.00000 0.00000 2.14564 A28 1.94359 -0.00000 0.00000 -0.00000 -0.00000 1.94359 A29 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A30 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A31 2.10126 0.00000 0.00000 0.00000 0.00000 2.10126 A32 2.08428 -0.00000 0.00000 -0.00000 -0.00000 2.08428 A33 2.09755 -0.00000 0.00000 0.00000 0.00000 2.09755 A34 2.11204 -0.00000 0.00000 0.00000 0.00000 2.11204 A35 2.07474 0.00000 0.00000 -0.00000 -0.00000 2.07474 A36 2.07906 -0.00000 0.00000 -0.00000 -0.00000 2.07906 A37 2.00525 -0.00000 0.00000 -0.00000 -0.00000 2.00525 A38 2.06947 -0.00000 0.00000 0.00000 0.00000 2.06947 A39 2.18534 0.00000 0.00000 0.00000 0.00000 2.18534 A40 2.17335 0.00000 0.00000 0.00000 0.00000 2.17335 A41 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 A42 2.13774 0.00000 0.00000 0.00000 0.00000 2.13774 A43 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 A44 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2.09928 A63 2.07689 0.00000 0.00000 -0.00000 -0.00000 2.07689 A64 2.08816 0.00000 0.00000 0.00000 0.00000 2.08816 A65 2.10397 0.00000 0.00000 0.00000 0.00000 2.10397 A66 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A67 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09769 A68 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A69 2.09393 -0.00000 0.00000 0.00000 0.00000 2.09393 A70 2.08934 0.00000 0.00000 0.00000 0.00000 2.08934 A71 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A72 2.10341 0.00000 0.00000 -0.00000 -0.00000 2.10341 A73 2.10547 0.00000 0.00000 0.00000 0.00000 2.10547 A74 2.07582 -0.00000 0.00000 -0.00000 -0.00000 2.07582 A75 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A76 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 A77 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01085 D2 3.14040 0.00000 0.00000 0.00000 0.00000 3.14040 D3 -0.01220 -0.00000 0.00000 0.00000 0.00000 -0.01220 D4 3.12468 -0.00000 0.00000 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0.00000 -0.19238 D60 -2.54931 -0.00000 0.00000 0.00000 0.00000 -2.54930 D61 2.32753 -0.00000 0.00000 -0.00000 -0.00000 2.32753 D62 -0.02939 -0.00000 0.00000 -0.00000 -0.00000 -0.02939 D63 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D64 -0.20508 -0.00000 0.00000 0.00000 0.00000 -0.20508 D65 -0.01840 -0.00000 0.00000 0.00000 0.00000 -0.01840 D66 2.92186 -0.00000 0.00000 -0.00000 -0.00000 2.92186 D67 -2.82269 -0.00000 0.00000 0.00000 0.00000 -2.82269 D68 0.53623 -0.00000 0.00000 0.00000 0.00000 0.53623 D69 0.51590 0.00000 0.00000 0.00000 0.00000 0.51590 D70 -2.40836 0.00000 0.00000 0.00000 0.00000 -2.40836 D71 -0.28212 -0.00000 0.00000 0.00000 0.00000 -0.28212 D72 2.62557 -0.00000 0.00000 -0.00000 -0.00000 2.62557 D73 2.72194 -0.00000 0.00000 -0.00001 -0.00001 2.72193 D74 -0.25477 -0.00000 0.00000 -0.00000 -0.00000 -0.25477 D75 -0.14304 -0.00000 0.00000 0.00001 0.00001 -0.14303 D76 2.98584 0.00000 0.00000 0.00002 0.00002 2.98586 D77 1.17346 -0.00000 0.00000 0.00001 0.00001 1.17347 D78 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-0.00000 0.00000 0.00000 0.00000 3.13683 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12768 0.00000 0.00000 0.00001 0.00001 3.12769 D100 -0.00898 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14006 D103 3.13533 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00337 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 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 0.000041 0.000004 NO Predicted change in Energy=-3.058605D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582884 5.331200 7.264143 2 9 0 -1.125994 7.964984 3.820243 3 9 0 3.877124 9.621358 3.832062 4 8 0 3.100042 5.639927 4.899412 5 1 0 3.275047 5.388970 3.970567 6 7 0 5.296561 7.400546 0.961290 7 7 0 4.415994 5.999740 2.488743 8 7 0 4.967713 7.072037 3.097026 9 7 0 2.037250 7.549111 8.475042 10 7 0 -0.334720 9.377314 15.478908 11 6 0 4.635368 6.244797 1.209149 12 6 0 5.483621 7.895686 2.170858 13 6 0 4.926131 7.189488 4.545746 14 6 0 3.519079 6.945273 5.055735 15 6 0 2.407040 8.020749 4.910700 16 6 0 1.047497 7.532815 4.565280 17 6 0 0.103327 8.392355 4.139277 18 6 0 0.339791 9.824226 4.264422 19 6 0 1.628901 10.191363 4.202006 20 6 0 2.656154 9.361250 4.347058 21 6 0 3.043509 7.598246 6.287087 22 6 0 2.260651 6.935963 7.350810 23 6 0 0.956786 5.544707 8.846190 24 6 0 1.298773 6.773329 9.341064 25 6 0 0.947363 7.316157 10.666786 26 6 0 0.338700 6.517178 11.643193 27 6 0 0.005257 7.042962 12.881116 28 6 0 0.283807 8.385918 13.160679 29 6 0 0.896899 9.192551 12.196416 30 6 0 1.224965 8.656952 10.959951 31 6 0 -0.058818 8.935570 14.445021 32 1 0 4.306254 5.565861 0.436125 33 1 0 5.967407 8.828020 2.423270 34 1 0 0.817127 6.480107 4.671921 35 1 0 -0.478047 10.459516 4.598632 36 1 0 3.666303 8.391669 6.688364 37 1 0 0.375599 4.764118 9.314523 38 1 0 0.129972 5.471824 11.442360 39 1 0 -0.464831 6.421797 13.635127 40 1 0 1.110917 10.231574 12.420669 41 1 0 1.699865 9.271322 10.204312 42 1 0 5.297163 8.175362 4.815671 43 1 0 5.570566 6.422105 4.984042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112268 0.000000 3 F 5.953838 5.270190 0.000000 4 O 2.826488 4.942658 4.194626 0.000000 5 H 3.703295 5.101725 4.277241 0.977936 0.000000 6 N 7.602602 7.052759 3.897196 4.840793 4.145927 7 N 5.592665 6.028989 3.900129 2.769931 1.967385 8 N 5.643797 6.201101 2.868571 2.964410 2.541831 9 N 2.567461 5.643245 5.407089 4.190423 5.146712 10 N 9.355780 11.770525 12.387422 11.734198 12.703512 11 C 6.842169 6.555161 4.342323 4.042416 3.195050 12 C 6.908972 6.812656 2.884159 4.267892 3.794783 13 C 4.692571 6.144588 2.742946 2.420913 2.509736 14 C 3.351291 4.913548 2.964288 1.379840 1.912909 15 C 3.667642 3.697909 2.426223 2.479655 2.926353 16 C 3.523863 2.337929 3.592550 2.812047 3.148290 17 C 4.617851 1.340022 3.980750 4.139319 4.371337 18 C 5.543545 2.408859 3.569429 5.052777 5.326685 19 C 5.744561 3.562577 2.348675 4.833859 5.081962 20 C 5.089460 4.065924 1.350424 3.788189 4.037794 21 C 2.868373 4.858453 3.288624 2.400803 3.209482 22 C 1.744174 4.999315 4.712316 2.897177 3.853339 23 C 1.714776 5.954482 7.091470 4.492179 5.400952 24 C 2.544417 6.146463 6.716269 4.925185 5.887643 25 C 3.990229 7.182962 7.785301 6.380156 7.346531 26 C 4.704319 8.089501 9.119767 7.339834 8.292417 27 C 6.080248 9.177651 10.174717 8.674895 9.634578 28 C 6.766686 9.455606 10.072803 9.149874 10.118664 29 C 6.301423 8.703982 8.889772 8.409593 9.369493 30 C 4.984750 7.548593 7.666214 7.024848 7.983359 31 C 8.200712 10.722258 11.340056 10.581036 11.550204 32 H 7.354838 6.835010 5.306939 4.623999 3.686050 33 H 7.408498 7.280982 2.642605 4.951464 4.633573 34 H 2.937003 2.589582 4.465020 2.443226 2.779181 35 H 6.136124 2.692288 4.500850 6.010127 6.339607 36 H 3.746816 5.601275 3.116896 3.330628 4.068869 37 H 2.446053 6.533563 8.118549 5.261448 6.111882 38 H 4.425859 8.117263 9.443327 7.187471 8.107160 39 H 6.780264 9.957435 11.188828 9.467437 10.414276 40 H 7.129248 9.171071 9.043696 9.033778 9.976898 41 H 4.917605 7.102699 6.743038 6.579475 7.510887 42 H 5.280166 6.503236 2.252754 3.356008 3.545016 43 H 4.721286 6.969850 3.798687 2.592769 2.713651 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191560 6.625311 6.143148 0.000000 10 N 15.696502 14.238036 13.665325 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825896 15.431800 12 C 1.320307 2.198975 1.342515 7.193074 14.599743 13 C 3.609721 2.430432 1.454067 4.890228 12.328713 14 C 4.486780 2.878878 2.439498 3.775195 11.375813 15 C 4.932730 3.739819 3.278187 3.614377 11.002024 16 C 5.573221 4.243713 4.211434 4.033127 11.154370 17 C 6.168708 5.200765 5.147016 4.821823 11.390754 18 C 6.430745 5.864739 5.509539 5.078074 11.243638 19 C 5.634060 5.317223 4.700940 5.040543 11.475495 20 C 4.720121 4.224941 3.485166 4.550510 11.526650 21 C 5.786143 4.343542 3.762439 2.408758 9.953245 22 C 7.089327 5.400158 5.043944 1.299907 8.874803 23 C 9.189637 7.251917 7.174479 2.307117 7.768514 24 C 9.305715 7.567682 7.248334 1.377382 6.864559 25 C 10.635756 8.980242 8.574618 2.458834 5.389677 26 C 11.809479 10.034741 9.735122 3.739939 4.831830 27 C 13.046379 11.337739 10.970653 4.878388 3.509033 28 C 13.225875 11.690126 11.177762 5.072475 2.596079 29 C 12.198212 10.808191 10.191516 4.224917 3.510808 30 C 10.868748 9.434236 8.851311 2.839347 4.834513 31 C 14.589291 13.099451 12.550528 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585211 16.197257 33 H 2.150605 3.226506 2.129979 7.328416 14.507523 34 H 5.889085 4.236609 4.478620 4.134635 11.247735 35 H 7.478881 6.949307 6.586815 5.461111 10.934903 36 H 6.036509 4.890825 4.041386 2.560456 9.708417 37 H 10.047046 8.027629 8.066676 3.349926 7.732126 38 H 11.843413 9.940620 9.777986 4.093630 5.635824 39 H 13.956280 12.175486 11.873791 5.844461 3.485906 40 H 12.524045 11.290487 10.572978 4.860213 3.488904 41 H 10.093041 8.809688 8.125835 2.463780 5.654391 42 H 3.931488 3.305206 2.068721 4.940670 12.118887 43 H 4.149091 2.781716 2.084867 5.093284 12.399511 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617350 1.516418 0.000000 15 C 4.671288 4.121617 2.677687 1.553806 0.000000 16 C 5.078920 5.054120 3.893848 2.587367 1.485177 17 C 5.808360 5.750557 4.987137 3.821165 2.457697 18 C 6.371734 5.878883 5.296745 4.361470 2.818461 19 C 5.794085 4.924892 4.472263 3.852106 2.412325 20 C 4.845208 3.857239 3.147828 2.661542 1.475363 21 C 5.491020 4.794368 2.596848 1.472674 1.574180 22 C 6.620950 6.175800 3.877814 2.617460 2.674383 23 C 8.505673 8.401154 6.079048 4.784818 4.870534 24 C 8.805694 8.377618 6.027105 4.829427 4.734178 25 C 10.207649 9.648538 7.301628 6.183460 5.979936 26 C 11.287375 10.867181 8.477634 7.327529 7.201751 27 C 12.582122 12.060233 9.680644 8.578641 8.381656 28 C 12.898045 12.167767 9.858991 8.844918 8.526642 29 C 11.974366 11.100977 8.875795 7.931924 7.532284 30 C 10.607897 9.796113 7.549444 6.561446 6.196410 31 C 14.299089 13.507593 11.220257 10.243111 9.890431 32 H 1.080202 3.134259 4.461995 4.885000 5.445669 33 H 3.149835 1.080281 2.876447 4.058191 4.417602 34 H 5.159953 5.480451 4.171697 2.768436 2.226750 35 H 7.443081 6.928838 6.316725 5.341897 3.790607 36 H 5.964054 4.894538 2.761017 2.186141 2.209845 37 H 9.275512 9.323656 7.023603 5.725049 5.841751 38 H 11.207796 10.977131 8.574194 7.378758 7.371881 39 H 13.433104 12.999458 10.595691 9.473729 9.323085 40 H 12.410251 11.385760 9.264155 8.416726 7.935195 41 H 9.934283 8.985853 6.838289 5.935309 5.485103 42 H 4.143918 2.666087 1.087416 2.175393 2.895816 43 H 3.893051 3.176948 1.093744 2.118358 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745519 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328674 0.000000 21 C 2.636847 3.726710 4.044286 3.615651 2.649894 22 C 3.096313 4.133893 4.643012 4.572932 3.880846 23 C 4.720910 5.567093 6.299806 6.603907 6.139710 24 C 4.842321 5.577538 5.999993 6.180765 5.786183 25 C 6.106173 6.669257 6.902885 7.108072 6.858669 26 C 7.185455 7.738246 8.085965 8.398542 8.166574 27 C 8.395198 8.845916 9.060615 9.374198 9.232110 28 C 8.671326 9.023210 9.011950 9.237247 9.179282 29 C 7.810995 8.135575 7.976585 8.089749 8.045860 30 C 6.495152 6.917347 6.853916 6.941714 6.802550 31 C 10.039967 10.321325 10.227081 10.456805 10.465235 32 H 5.615900 6.274312 6.965800 6.537993 5.694138 33 H 5.520080 6.125513 6.004360 4.883159 3.866483 34 H 1.082884 2.109482 3.402505 3.827952 3.433445 35 H 3.300602 2.195941 1.088185 2.160659 3.330569 36 H 3.478974 4.380941 4.358141 3.684003 2.728039 37 H 5.538270 6.326248 7.149090 7.560660 7.142147 38 H 7.237663 7.865446 8.397036 8.771747 8.476588 39 H 9.261945 9.714787 10.001702 10.371939 10.229817 40 H 8.306290 8.542800 8.202739 8.235068 8.266100 41 H 5.936890 6.332943 6.118643 6.072823 5.935486 42 H 4.305256 5.242187 5.253396 4.230483 2.932722 43 H 4.676236 5.872496 6.281185 5.509592 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540215 1.475023 0.000000 26 C 6.096931 4.721635 3.025055 2.507419 1.400788 27 C 7.281519 5.973486 4.408038 3.778605 2.421870 28 C 7.448668 6.305939 5.209625 4.268496 2.793599 29 C 6.486132 5.516513 4.953218 3.763931 2.421398 30 C 5.124804 4.130418 3.771734 2.484810 1.400264 31 C 8.829765 7.726979 6.623920 5.706901 4.232016 32 H 6.321304 7.339928 9.052545 9.476332 10.909268 33 H 4.999061 6.449850 8.782959 8.594985 9.769449 34 H 2.969137 3.077014 4.280070 4.703070 6.054284 35 H 4.841395 5.243127 6.652506 6.263843 6.981046 36 H 1.085548 2.129266 4.483624 3.906538 4.937328 37 H 4.931064 3.482313 1.080016 2.211308 2.944220 38 H 6.291836 4.839863 2.725625 2.734128 2.161297 39 H 8.227161 6.869153 5.071903 4.655411 3.406643 40 H 6.949112 6.155194 5.896387 4.634514 3.406246 41 H 4.466454 3.729726 4.035383 2.673208 2.145416 42 H 2.752651 4.145292 6.481073 6.199355 7.341290 43 H 3.076890 4.101363 6.080541 6.111891 7.380171 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926646 13.249838 13.639908 12.770319 11.392985 33 H 11.046688 12.169643 12.156921 11.016230 9.767034 34 H 6.987769 8.268423 8.716397 7.998860 6.666657 35 H 8.113874 8.972512 8.842448 7.824449 6.827581 36 H 6.255957 7.319320 7.302889 6.216885 4.927166 37 H 2.915011 4.248631 5.283822 5.309245 4.310802 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874003 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083499 42 H 8.599476 9.712775 9.737414 8.652883 7.386941 43 H 8.469106 9.681007 9.932965 9.029777 7.719474 31 32 33 34 35 31 C 0.000000 32 H 15.055164 0.000000 33 H 13.448028 4.165316 0.000000 34 H 10.114844 5.563436 6.090526 0.000000 35 H 9.972439 8.010235 6.995560 4.185516 0.000000 36 H 8.621954 6.890952 4.865851 3.979688 5.081201 37 H 6.626594 9.742628 9.760788 4.969238 7.443514 38 H 4.587935 11.772314 11.255384 6.879511 8.490193 39 H 2.672046 14.060923 13.147978 9.054606 9.897555 40 H 2.673183 13.251730 11.202832 8.614112 7.985051 41 H 4.603185 10.767599 8.885553 6.259190 6.130151 42 H 11.044856 5.193441 2.568808 4.792210 6.214299 43 H 11.292369 4.797414 3.536023 4.764028 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605423 2.255853 0.000000 39 H 8.318906 4.703387 2.462614 0.000000 40 H 6.540227 6.331028 4.957273 4.297940 0.000000 41 H 4.123416 4.781244 4.293426 4.957438 2.486198 42 H 2.492683 7.489863 8.827343 10.679811 8.921247 43 H 3.226470 6.963452 8.497821 10.548332 9.471217 41 42 43 41 H 0.000000 42 H 6.571083 0.000000 43 H 7.095885 1.782416 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): 0.3255877 0.0636695 0.0617262 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 2864.6321408591 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000075 -0.000053 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3229. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2717 1743. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1353. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2418 1995. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 4 cycles NFock= 4 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 0.000001729 -0.000000332 -0.000000025 2 9 -0.000000575 -0.000002202 0.000000403 3 9 -0.000001760 0.000001328 -0.000000120 4 8 0.000001032 0.000000834 0.000000043 5 1 0.000001277 0.000000887 -0.000000401 6 7 -0.000000729 0.000002448 -0.000000335 7 7 0.000000586 0.000001730 -0.000000427 8 7 -0.000000072 0.000002188 -0.000000200 9 7 0.000000230 -0.000000263 -0.000000020 10 7 -0.000000206 -0.000002113 0.000000323 11 6 0.000000345 0.000001880 -0.000000324 12 6 -0.000000697 0.000002547 -0.000000420 13 6 -0.000000045 0.000002067 -0.000000425 14 6 0.000000362 0.000001060 -0.000000204 15 6 -0.000000580 0.000000183 -0.000000106 16 6 -0.000000298 -0.000000691 0.000000098 17 6 -0.000000957 -0.000001280 0.000000307 18 6 -0.000001856 -0.000001478 0.000000320 19 6 -0.000002125 -0.000000046 0.000000106 20 6 -0.000001622 0.000000392 0.000000064 21 6 -0.000000083 0.000000501 0.000000004 22 6 0.000000469 0.000000136 -0.000000151 23 6 0.000001611 -0.000000855 0.000000050 24 6 0.000000841 -0.000000738 0.000000159 25 6 0.000000628 -0.000001056 0.000000181 26 6 0.000001313 -0.000001389 0.000000185 27 6 0.000001139 -0.000001659 0.000000212 28 6 0.000000218 -0.000001585 0.000000175 29 6 -0.000000560 -0.000001189 0.000000234 30 6 -0.000000312 -0.000000813 0.000000213 31 6 -0.000000145 -0.000001898 0.000000294 32 1 0.000000701 0.000001790 -0.000000340 33 1 -0.000001385 0.000002924 -0.000000400 34 1 0.000000528 -0.000000877 0.000000113 35 1 -0.000002340 -0.000001747 0.000000423 36 1 -0.000000557 0.000001145 -0.000000151 37 1 0.000002278 -0.000001392 0.000000151 38 1 0.000002048 -0.000001664 0.000000158 39 1 0.000001621 -0.000002137 0.000000269 40 1 -0.000001222 -0.000000964 0.000000225 41 1 -0.000000801 -0.000000442 0.000000112 42 1 -0.000000633 0.000002311 -0.000000335 43 1 0.000000605 0.000002459 -0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002924 RMS 0.000001103 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 0.000000038 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 DE= 4.37D-11 DEPred=-3.06D-11 R=-1.43D+00 Trust test=-1.43D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.48911545D-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= 2.24700281D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 -0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60287 0.00000 0.00000 0.00000 0.00000 2.60287 R15 2.18766 -0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 -0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 -0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 -0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 -0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 -0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 -0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.10532 A26 2.03695 0.00000 0.00000 -0.00000 -0.00000 2.03695 A27 2.14564 -0.00000 0.00000 -0.00000 -0.00000 2.14564 A28 1.94359 0.00000 0.00000 0.00000 0.00000 1.94359 A29 2.07750 0.00000 0.00000 0.00000 0.00000 2.07750 A30 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A31 2.10126 -0.00000 0.00000 -0.00000 -0.00000 2.10126 A32 2.08428 0.00000 0.00000 0.00000 0.00000 2.08428 A33 2.09755 0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11204 -0.00000 0.00000 -0.00000 -0.00000 2.11204 A35 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A36 2.07906 0.00000 0.00000 0.00000 0.00000 2.07906 A37 2.00525 0.00000 0.00000 0.00000 0.00000 2.00525 A38 2.06947 -0.00000 0.00000 -0.00000 -0.00000 2.06947 A39 2.18534 -0.00000 0.00000 -0.00000 -0.00000 2.18534 A40 2.17335 -0.00000 0.00000 -0.00000 -0.00000 2.17335 A41 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 A42 2.13774 0.00000 0.00000 -0.00000 -0.00000 2.13774 A43 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 A44 2.18258 0.00000 0.00000 0.00000 0.00000 2.18258 A45 2.03519 -0.00000 0.00000 -0.00000 -0.00000 2.03519 A46 2.13598 -0.00000 0.00000 0.00000 0.00000 2.13598 A47 1.93799 0.00000 0.00000 -0.00000 -0.00000 1.93799 A48 1.94494 0.00000 0.00000 -0.00000 -0.00000 1.94494 A49 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A50 2.19265 -0.00000 0.00000 -0.00000 -0.00000 2.19265 A51 2.09703 0.00000 0.00000 0.00000 0.00000 2.09703 A52 1.93297 -0.00000 0.00000 -0.00000 -0.00000 1.93297 A53 2.10199 0.00000 0.00000 0.00000 0.00000 2.10199 A54 2.24822 -0.00000 0.00000 -0.00000 -0.00000 2.24822 A55 1.99592 -0.00000 0.00000 0.00000 0.00000 1.99592 A56 2.07780 0.00000 0.00000 0.00000 0.00000 2.07780 A57 2.20944 0.00000 0.00000 -0.00000 -0.00000 2.20944 A58 2.11776 0.00000 0.00000 -0.00000 -0.00000 2.11776 A59 2.08670 -0.00000 0.00000 0.00000 0.00000 2.08670 A60 2.07872 -0.00000 0.00000 0.00000 0.00000 2.07872 A61 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A62 2.09928 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -2.56303 D41 2.45540 -0.00000 0.00000 -0.00000 -0.00000 2.45540 D42 -0.06253 -0.00000 0.00000 -0.00000 -0.00000 -0.06253 D43 0.07343 0.00000 0.00000 0.00000 0.00000 0.07343 D44 2.66170 0.00000 0.00000 0.00000 0.00000 2.66170 D45 -2.38733 -0.00000 0.00000 0.00000 0.00000 -2.38733 D46 0.20094 -0.00000 0.00000 0.00000 0.00000 0.20094 D47 -2.88943 -0.00000 0.00000 0.00000 0.00000 -2.88943 D48 0.26671 -0.00000 0.00000 0.00000 0.00000 0.26671 D49 -0.30208 0.00000 0.00000 0.00000 0.00000 -0.30208 D50 2.85406 0.00000 0.00000 0.00000 0.00000 2.85406 D51 2.27139 -0.00000 0.00000 0.00000 0.00000 2.27139 D52 -0.85566 0.00000 0.00000 0.00000 0.00000 -0.85566 D53 0.10088 0.00000 0.00000 -0.00000 -0.00000 0.10088 D54 3.08463 0.00000 0.00000 -0.00000 -0.00000 3.08463 D55 -2.44611 -0.00000 0.00000 -0.00000 -0.00000 -2.44612 D56 0.53763 -0.00000 0.00000 -0.00000 -0.00000 0.53763 D57 1.27399 -0.00000 0.00000 -0.00000 -0.00000 1.27399 D58 -2.02545 -0.00000 0.00000 -0.00000 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2.98585 D77 1.17347 -0.00000 0.00000 -0.00001 -0.00001 1.17346 D78 -1.98083 -0.00000 0.00000 -0.00001 -0.00001 -1.98083 D79 -2.75550 -0.00000 0.00000 -0.00001 -0.00001 -2.75550 D80 0.37339 -0.00000 0.00000 -0.00001 -0.00001 0.37339 D81 0.01167 0.00000 0.00000 0.00000 0.00000 0.01168 D82 -3.13821 0.00000 0.00000 0.00000 0.00000 -3.13821 D83 -3.12471 -0.00000 0.00000 0.00000 0.00000 -3.12471 D84 0.00860 -0.00000 0.00000 0.00000 0.00000 0.00860 D85 -3.00729 0.00000 0.00000 0.00002 0.00002 -3.00727 D86 0.13500 0.00000 0.00000 0.00002 0.00002 0.13502 D87 0.14294 0.00000 0.00000 0.00002 0.00002 0.14296 D88 -2.99795 0.00000 0.00000 0.00002 0.00002 -2.99793 D89 -3.13341 -0.00000 0.00000 0.00000 0.00000 -3.13341 D90 0.01837 0.00000 0.00000 0.00000 0.00000 0.01837 D91 0.00748 -0.00000 0.00000 0.00000 0.00000 0.00749 D92 -3.12392 0.00000 0.00000 0.00000 0.00000 -3.12392 D93 3.13491 0.00000 0.00000 -0.00000 -0.00000 3.13491 D94 -0.00544 0.00000 0.00000 -0.00000 -0.00000 -0.00544 D95 -0.00599 -0.00000 0.00000 -0.00000 -0.00000 -0.00599 D96 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14050 D99 3.12769 -0.00000 0.00000 -0.00000 -0.00000 3.12769 D100 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D103 3.13534 -0.00000 0.00000 -0.00000 -0.00000 3.13534 D104 -0.00337 -0.00000 0.00000 -0.00000 -0.00000 -0.00337 D105 0.00283 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.714270D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582866 5.331208 7.264137 2 9 0 -1.125991 7.964991 3.820224 3 9 0 3.877129 9.621360 3.832066 4 8 0 3.100036 5.639930 4.899412 5 1 0 3.275048 5.388970 3.970570 6 7 0 5.296562 7.400539 0.961295 7 7 0 4.416006 5.999729 2.488751 8 7 0 4.967715 7.072033 3.097032 9 7 0 2.037245 7.549114 8.475042 10 7 0 -0.334702 9.377304 15.478919 11 6 0 4.635379 6.244785 1.209156 12 6 0 5.483617 7.895685 2.170862 13 6 0 4.926129 7.189488 4.545751 14 6 0 3.519075 6.945275 5.055736 15 6 0 2.407038 8.020753 4.910697 16 6 0 1.047496 7.532820 4.565272 17 6 0 0.103329 8.392361 4.139263 18 6 0 0.339793 9.824231 4.264408 19 6 0 1.628905 10.191368 4.201998 20 6 0 2.656156 9.361254 4.347056 21 6 0 3.043502 7.598250 6.287086 22 6 0 2.260641 6.935968 7.350807 23 6 0 0.956771 5.544715 8.846185 24 6 0 1.298766 6.773332 9.341063 25 6 0 0.947361 7.316158 10.666788 26 6 0 0.338715 6.517173 11.643200 27 6 0 0.005276 7.042954 12.881125 28 6 0 0.283814 8.385912 13.160685 29 6 0 0.896891 9.192552 12.196417 30 6 0 1.224952 8.656955 10.959950 31 6 0 -0.058806 8.935561 14.445030 32 1 0 4.306272 5.565844 0.436133 33 1 0 5.967395 8.828023 2.423271 34 1 0 0.817124 6.480112 4.671912 35 1 0 -0.478045 10.459523 4.598612 36 1 0 3.666296 8.391673 6.688364 37 1 0 0.375580 4.764127 9.314517 38 1 0 0.129998 5.471816 11.442369 39 1 0 -0.464799 6.421784 13.635141 40 1 0 1.110900 10.231576 12.420668 41 1 0 1.699840 9.271330 10.204307 42 1 0 5.297162 8.175362 4.815676 43 1 0 5.570561 6.422105 4.984050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112265 0.000000 3 F 5.953835 5.270191 0.000000 4 O 2.826488 4.942657 4.194626 0.000000 5 H 3.703296 5.101728 4.277243 0.977936 0.000000 6 N 7.602597 7.052749 3.897200 4.840789 4.145921 7 N 5.592666 6.028997 3.900140 2.769932 1.967384 8 N 5.643797 6.201099 2.868575 2.964409 2.541828 9 N 2.567461 5.643257 5.407088 4.190422 5.146712 10 N 9.355779 11.770554 12.387424 11.734196 12.703511 11 C 6.842167 6.555163 4.342333 4.042415 3.195047 12 C 6.908969 6.812644 2.884157 4.267889 3.794778 13 C 4.692572 6.144587 2.742945 2.420913 2.509734 14 C 3.351291 4.913547 2.964287 1.379839 1.912909 15 C 3.667640 3.697909 2.426223 2.479655 2.926356 16 C 3.523860 2.337929 3.592550 2.812046 3.148293 17 C 4.617848 1.340022 3.980751 4.139318 4.371340 18 C 5.543542 2.408858 3.569429 5.052776 5.326687 19 C 5.744559 3.562577 2.348675 4.833860 5.081965 20 C 5.089458 4.065924 1.350424 3.788189 4.037797 21 C 2.868373 4.858455 3.288622 2.400802 3.209482 22 C 1.744174 4.999318 4.712314 2.897177 3.853340 23 C 1.714776 5.954487 7.091468 4.492178 5.400953 24 C 2.544416 6.146475 6.716269 4.925184 5.887643 25 C 3.990228 7.182981 7.785302 6.380154 7.346531 26 C 4.704319 8.089530 9.119768 7.339831 8.292415 27 C 6.080248 9.177682 10.174718 8.674892 9.634576 28 C 6.766686 9.455630 10.072804 9.149872 10.118664 29 C 6.301422 8.703998 8.889773 8.409593 9.369495 30 C 4.984750 7.548605 7.666215 7.024848 7.983361 31 C 8.200711 10.722285 11.340057 10.581034 11.550203 32 H 7.354837 6.835017 5.306952 4.623998 3.686048 33 H 7.408494 7.280963 2.642593 4.951460 4.633568 34 H 2.937000 2.589582 4.465021 2.443225 2.779183 35 H 6.136121 2.692288 4.500850 6.010126 6.339609 36 H 3.746817 5.601276 3.116892 3.330628 4.068869 37 H 2.446054 6.533567 8.118548 5.261448 6.111883 38 H 4.425858 8.117298 9.443327 7.187466 8.107156 39 H 6.780264 9.957472 11.188829 9.467433 10.414273 40 H 7.129248 9.171082 9.043698 9.033779 9.976900 41 H 4.917605 7.102701 6.743038 6.579477 7.510890 42 H 5.280168 6.503236 2.252752 3.356008 3.545014 43 H 4.721289 6.969849 3.798686 2.592770 2.713648 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191558 6.625313 6.143147 0.000000 10 N 15.696501 14.238037 13.665322 7.617264 0.000000 11 C 1.354387 1.321188 2.087788 7.825897 15.431802 12 C 1.320307 2.198975 1.342515 7.193072 14.599741 13 C 3.609721 2.430432 1.454067 4.890226 12.328709 14 C 4.486778 2.878881 2.439497 3.775195 11.375812 15 C 4.932727 3.739828 3.278188 3.614380 11.002031 16 C 5.573214 4.243721 4.211433 4.033135 11.154384 17 C 6.168700 5.200775 5.147015 4.821833 11.390776 18 C 6.430738 5.864749 5.509539 5.078084 11.243662 19 C 5.634057 5.317235 4.700942 5.040551 11.475513 20 C 4.720119 4.224952 3.485168 4.550513 11.526659 21 C 5.786141 4.343546 3.762439 2.408758 9.953245 22 C 7.089324 5.400161 5.043944 1.299907 8.874803 23 C 9.189634 7.251918 7.174479 2.307117 7.768513 24 C 9.305712 7.567683 7.248333 1.377382 6.864558 25 C 10.635754 8.980243 8.574617 2.458834 5.389677 26 C 11.809474 10.034739 9.735117 3.739938 4.831830 27 C 13.046376 11.337738 10.970648 4.878387 3.509033 28 C 13.225874 11.690127 11.177761 5.072475 2.596079 29 C 12.198213 10.808195 10.191518 4.224918 3.510808 30 C 10.868749 9.434240 8.851313 2.839349 4.834512 31 C 14.589290 13.099453 12.550526 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585214 16.197261 33 H 2.150605 3.226506 2.129980 7.328412 14.507518 34 H 5.889077 4.236615 4.478618 4.134641 11.247748 35 H 7.478873 6.949317 6.586815 5.461124 10.934936 36 H 6.036508 4.890829 4.041387 2.560455 9.708415 37 H 10.047042 8.027630 8.066676 3.349926 7.732125 38 H 11.843407 9.940616 9.777978 4.093628 5.635824 39 H 13.956275 12.175483 11.873785 5.844460 3.485906 40 H 12.524048 11.290493 10.572981 4.860215 3.488903 41 H 10.093044 8.809695 8.125840 2.463783 5.654390 42 H 3.931489 3.305207 2.068721 4.940669 12.118883 43 H 4.149092 2.781711 2.084866 5.093280 12.399501 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066079 3.617347 1.516419 0.000000 15 C 4.671292 4.121611 2.677687 1.553807 0.000000 16 C 5.078922 5.054111 3.893848 2.587367 1.485177 17 C 5.808363 5.750547 4.987137 3.821165 2.457697 18 C 6.371739 5.878873 5.296744 4.361470 2.818461 19 C 5.794092 4.924884 4.472263 3.852107 2.412326 20 C 4.845216 3.857234 3.147829 2.661543 1.475363 21 C 5.491021 4.794365 2.596848 1.472674 1.574180 22 C 6.620951 6.175797 3.877814 2.617460 2.674384 23 C 8.505673 8.401151 6.079048 4.784818 4.870534 24 C 8.805694 8.377615 6.027103 4.829427 4.734181 25 C 10.207650 9.648535 7.301626 6.183459 5.979941 26 C 11.287373 10.867176 8.477627 7.327527 7.201757 27 C 12.582121 12.060228 9.680637 8.578638 8.381663 28 C 12.898046 12.167765 9.858987 8.844917 8.526648 29 C 11.974370 11.100977 8.875795 7.931925 7.532289 30 C 10.607900 9.796113 7.549445 6.561447 6.196414 31 C 14.299091 13.507591 11.220253 10.243110 9.890438 32 H 1.080202 3.134259 4.461995 4.885001 5.445676 33 H 3.149835 1.080281 2.876448 4.058187 4.417592 34 H 5.159954 5.480443 4.171696 2.768436 2.226750 35 H 7.443086 6.928828 6.316726 5.341897 3.790607 36 H 5.964056 4.894536 2.761018 2.186141 2.209845 37 H 9.275511 9.323653 7.023603 5.725049 5.841751 38 H 11.207791 10.977123 8.574183 7.378754 7.371888 39 H 13.433102 12.999451 10.595682 9.473726 9.323093 40 H 12.410256 11.385762 9.264157 8.416728 7.935199 41 H 9.934289 8.985856 6.838294 5.935312 5.485105 42 H 4.143919 2.666088 1.087416 2.175393 2.895817 43 H 3.893048 3.176952 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636848 3.726711 4.044287 3.615652 2.649894 22 C 3.096315 4.133896 4.643014 4.572934 3.880846 23 C 4.720912 5.567097 6.299810 6.603910 6.139710 24 C 4.842328 5.577548 6.000003 6.180772 5.786186 25 C 6.106183 6.669272 6.902900 7.108083 6.858674 26 C 7.185470 7.738269 8.085988 8.398559 8.166581 27 C 8.395213 8.845941 9.060641 9.374216 9.232118 28 C 8.671339 9.023230 9.011972 9.237262 9.179290 29 C 7.811004 8.135588 7.976600 8.089760 8.045865 30 C 6.495158 6.917356 6.853927 6.941723 6.802554 31 C 10.039981 10.321346 10.227105 10.456822 10.465243 32 H 5.615906 6.274320 6.965810 6.538005 5.694149 33 H 5.520066 6.125496 6.004342 4.883142 3.866470 34 H 1.082884 2.109482 3.402504 3.827953 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380941 4.358142 3.684003 2.728038 37 H 5.538272 6.326251 7.149093 7.560662 7.142147 38 H 7.237680 7.865472 8.397062 8.771765 8.476595 39 H 9.261963 9.714815 10.001732 10.371959 10.229827 40 H 8.306297 8.542809 8.202750 8.235077 8.266105 41 H 5.936892 6.332945 6.118645 6.072826 5.935488 42 H 4.305256 5.242187 5.253396 4.230484 2.932722 43 H 4.676236 5.872495 6.281185 5.509592 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540215 1.475023 0.000000 26 C 6.096930 4.721634 3.025055 2.507419 1.400788 27 C 7.281519 5.973485 4.408038 3.778604 2.421870 28 C 7.448668 6.305939 5.209624 4.268496 2.793599 29 C 6.486134 5.516514 4.953217 3.763931 2.421398 30 C 5.124806 4.130419 3.771732 2.484810 1.400264 31 C 8.829765 7.726979 6.623919 5.706901 4.232015 32 H 6.321306 7.339929 9.052545 9.476333 10.909270 33 H 4.999056 6.449846 8.782955 8.594981 9.769445 34 H 2.969138 3.077016 4.280073 4.703077 6.054294 35 H 4.841397 5.243131 6.652512 6.263856 6.981066 36 H 1.085548 2.129266 4.483625 3.906538 4.937327 37 H 4.931064 3.482313 1.080016 2.211308 2.944220 38 H 6.291833 4.839862 2.725626 2.734127 2.161297 39 H 8.227159 6.869152 5.071904 4.655411 3.406643 40 H 6.949114 6.155195 5.896385 4.634514 3.406246 41 H 4.466457 3.729728 4.035382 2.673208 2.145417 42 H 2.752652 4.145293 6.481073 6.199354 7.341289 43 H 3.076890 4.101362 6.080540 6.111887 7.380164 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722482 2.455986 1.438417 2.456758 3.724438 32 H 11.926646 13.249839 13.639911 12.770324 11.392990 33 H 11.046681 12.169636 12.156917 11.016228 9.767032 34 H 6.987783 8.268438 8.716408 7.998867 6.666663 35 H 8.113904 8.972545 8.842476 7.824468 6.827596 36 H 6.255953 7.319317 7.302887 6.216886 4.927168 37 H 2.915012 4.248631 5.283821 5.309243 4.310800 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083499 42 H 8.599470 9.712769 9.737411 8.652885 7.386944 43 H 8.469093 9.680994 9.932956 9.029774 7.719473 31 32 33 34 35 31 C 0.000000 32 H 15.055168 0.000000 33 H 13.448024 4.165316 0.000000 34 H 10.114857 5.563439 6.090514 0.000000 35 H 9.972470 8.010244 6.995542 4.185516 0.000000 36 H 8.621953 6.890955 4.865848 3.979689 5.081204 37 H 6.626592 9.742627 9.760784 4.969240 7.443518 38 H 4.587935 11.772312 11.255375 6.879527 8.490226 39 H 2.672045 14.060923 13.147970 9.054623 9.897593 40 H 2.673183 13.251737 11.202833 8.614117 7.985065 41 H 4.603185 10.767605 8.885554 6.259192 6.130155 42 H 11.044852 5.193442 2.568809 4.792210 6.214300 43 H 11.292360 4.797411 3.536030 4.764028 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605417 2.255857 0.000000 39 H 8.318901 4.703387 2.462614 0.000000 40 H 6.540230 6.331025 4.957273 4.297940 0.000000 41 H 4.123421 4.781241 4.293426 4.957438 2.486198 42 H 2.492684 7.489864 8.827333 10.679803 8.921251 43 H 3.226470 6.963452 8.497804 10.548315 9.471217 41 42 43 41 H 0.000000 42 H 6.571090 0.000000 43 H 7.095890 1.782416 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): 0.3255873 0.0636695 0.0617262 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 2864.6318278602 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000025 0.000017 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1386. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3330 3251. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1386. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1795 1303. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 3 cycles NFock= 3 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 0.000001623 -0.000000448 -0.000000015 2 9 -0.000000695 -0.000002234 0.000000389 3 9 -0.000001852 0.000001338 -0.000000104 4 8 0.000001176 0.000000738 -0.000000248 5 1 0.000001200 0.000000891 -0.000000168 6 7 -0.000000434 0.000002461 -0.000000403 7 7 0.000000513 0.000001809 -0.000000304 8 7 -0.000000029 0.000002104 -0.000000437 9 7 0.000000167 -0.000000140 -0.000000049 10 7 -0.000000294 -0.000002107 0.000000320 11 6 0.000000214 0.000001960 -0.000000247 12 6 -0.000000802 0.000002558 -0.000000317 13 6 0.000000003 0.000002035 -0.000000327 14 6 0.000000226 0.000001120 -0.000000172 15 6 -0.000000516 0.000000210 -0.000000111 16 6 -0.000000206 -0.000000687 0.000000145 17 6 -0.000000872 -0.000001367 0.000000307 18 6 -0.000001919 -0.000001227 0.000000298 19 6 -0.000002122 -0.000000163 0.000000132 20 6 -0.000001539 0.000000350 0.000000037 21 6 -0.000000094 0.000000661 -0.000000066 22 6 0.000000600 0.000000069 0.000000031 23 6 0.000001733 -0.000000950 0.000000071 24 6 0.000000851 -0.000000692 0.000000068 25 6 0.000000632 -0.000000990 0.000000141 26 6 0.000001332 -0.000001473 0.000000082 27 6 0.000001019 -0.000001899 0.000000190 28 6 0.000000175 -0.000001633 0.000000167 29 6 -0.000000414 -0.000001005 0.000000126 30 6 -0.000000244 -0.000000907 0.000000092 31 6 -0.000000102 -0.000001748 0.000000608 32 1 0.000000648 0.000001781 -0.000000357 33 1 -0.000001396 0.000002856 -0.000000409 34 1 0.000000528 -0.000000851 0.000000107 35 1 -0.000002312 -0.000001774 0.000000445 36 1 -0.000000623 0.000001064 -0.000000164 37 1 0.000002294 -0.000001365 0.000000102 38 1 0.000001995 -0.000001599 0.000000155 39 1 0.000001558 -0.000002119 0.000000281 40 1 -0.000001197 -0.000000936 0.000000263 41 1 -0.000000771 -0.000000467 0.000000145 42 1 -0.000000656 0.000002288 -0.000000349 43 1 0.000000604 0.000002487 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002856 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 0.000000285 RMS 0.000000059 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= -1.32D-11 DEPred=-3.71D-12 R= 3.55D+00 Trust test= 3.55D+00 RLast= 4.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-7.97270550D-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= 2.24700276D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004856 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 -0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 -0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60287 -0.00000 0.00000 0.00000 0.00000 2.60287 R15 2.18766 -0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 -0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 -0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 -0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 -0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 -0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 -0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 -0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04093 -0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 -0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 -0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55227 A2 1.87132 0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 -0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 -0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27676 A8 1.95007 -0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 -0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90259 A18 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 -0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01183 A23 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10532 0.00000 0.00000 -0.00000 -0.00000 2.10532 A26 2.03695 -0.00000 0.00000 0.00000 0.00000 2.03695 A27 2.14564 0.00000 0.00000 0.00000 0.00000 2.14564 A28 1.94359 0.00000 0.00000 -0.00000 -0.00000 1.94359 A29 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07749 A30 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A31 2.10126 0.00000 0.00000 0.00000 0.00000 2.10126 A32 2.08428 -0.00000 0.00000 -0.00000 -0.00000 2.08428 A33 2.09755 -0.00000 0.00000 0.00000 0.00000 2.09755 A34 2.11204 0.00000 0.00000 0.00000 0.00000 2.11204 A35 2.07474 0.00000 0.00000 -0.00000 -0.00000 2.07474 A36 2.07906 -0.00000 0.00000 -0.00000 -0.00000 2.07906 A37 2.00525 0.00000 0.00000 -0.00000 -0.00000 2.00525 A38 2.06947 -0.00000 0.00000 0.00000 0.00000 2.06947 A39 2.18534 -0.00000 0.00000 0.00000 0.00000 2.18534 A40 2.17335 -0.00000 0.00000 0.00000 0.00000 2.17335 A41 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 A42 2.13774 -0.00000 0.00000 0.00000 0.00000 2.13774 A43 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 A44 2.18258 -0.00000 0.00000 -0.00000 -0.00000 2.18258 A45 2.03519 0.00000 0.00000 0.00000 0.00000 2.03519 A46 2.13598 -0.00000 0.00000 -0.00000 -0.00000 2.13597 A47 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A48 1.94494 0.00000 0.00000 0.00000 0.00000 1.94494 A49 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A50 2.19265 -0.00000 0.00000 -0.00000 -0.00000 2.19265 A51 2.09703 -0.00000 0.00000 0.00000 0.00000 2.09703 A52 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A53 2.10199 -0.00000 0.00000 -0.00000 -0.00000 2.10199 A54 2.24822 -0.00000 0.00000 0.00000 0.00000 2.24822 A55 1.99592 0.00000 0.00000 -0.00000 -0.00000 1.99592 A56 2.07780 0.00000 0.00000 -0.00000 -0.00000 2.07780 A57 2.20944 -0.00000 0.00000 0.00000 0.00000 2.20944 A58 2.11776 -0.00000 0.00000 0.00000 0.00000 2.11776 A59 2.08670 -0.00000 0.00000 -0.00000 -0.00000 2.08670 A60 2.07872 0.00000 0.00000 -0.00000 -0.00000 2.07872 A61 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A62 2.09928 0.00000 0.00000 0.00000 0.00000 2.09928 A63 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A64 2.08816 -0.00000 0.00000 0.00000 0.00000 2.08816 A65 2.10397 0.00000 0.00000 0.00000 0.00000 2.10397 A66 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A67 2.09769 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A68 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A69 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A70 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A71 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A72 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A73 2.10547 0.00000 0.00000 0.00000 0.00000 2.10547 A74 2.07582 -0.00000 0.00000 -0.00000 -0.00000 2.07581 A75 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A76 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 A77 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14170 D1 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01085 D2 3.14040 0.00000 0.00000 0.00000 0.00000 3.14041 D3 -0.01220 -0.00000 0.00000 0.00000 0.00000 -0.01220 D4 3.12468 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0.00003 0.00003 1.19655 D23 2.27398 0.00000 0.00000 0.00003 0.00003 2.27401 D24 0.12418 0.00000 0.00000 0.00003 0.00003 0.12421 D25 -1.95423 0.00000 0.00000 0.00003 0.00003 -1.95419 D26 -0.00626 -0.00000 0.00000 -0.00000 -0.00000 -0.00626 D27 -3.13653 -0.00000 0.00000 -0.00001 -0.00001 -3.13653 D28 -0.00356 0.00000 0.00000 0.00000 0.00000 -0.00356 D29 -3.13754 0.00000 0.00000 0.00000 0.00000 -3.13754 D30 1.19150 0.00000 0.00000 0.00001 0.00001 1.19151 D31 -1.32026 0.00000 0.00000 0.00000 0.00000 -1.32025 D32 -2.62308 0.00000 0.00000 0.00001 0.00001 -2.62308 D33 -2.98486 0.00000 0.00000 0.00000 0.00000 -2.98485 D34 0.78657 0.00000 0.00000 0.00000 0.00000 0.78657 D35 -0.51626 -0.00000 0.00000 0.00000 0.00000 -0.51625 D36 -0.88075 0.00000 0.00000 0.00000 0.00000 -0.88075 D37 2.89068 0.00000 0.00000 0.00000 0.00000 2.89068 D38 1.58785 0.00000 0.00000 0.00000 0.00000 1.58785 D39 -0.04509 0.00000 0.00000 0.00000 0.00000 -0.04509 D40 -2.56303 0.00000 0.00000 0.00000 0.00000 -2.56302 D41 2.45540 0.00000 0.00000 0.00000 0.00000 2.45540 D42 -0.06253 0.00000 0.00000 0.00000 0.00000 -0.06253 D43 0.07343 -0.00000 0.00000 -0.00001 -0.00001 0.07342 D44 2.66170 0.00000 0.00000 -0.00000 -0.00000 2.66169 D45 -2.38733 -0.00000 0.00000 -0.00001 -0.00001 -2.38733 D46 0.20094 0.00000 0.00000 -0.00000 -0.00000 0.20094 D47 -2.88943 -0.00000 0.00000 -0.00000 -0.00000 -2.88944 D48 0.26671 -0.00000 0.00000 -0.00000 -0.00000 0.26670 D49 -0.30208 -0.00000 0.00000 -0.00000 -0.00000 -0.30208 D50 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85406 D51 2.27139 -0.00000 0.00000 -0.00000 -0.00000 2.27139 D52 -0.85566 -0.00000 0.00000 -0.00000 -0.00000 -0.85566 D53 0.10088 -0.00000 0.00000 0.00001 0.00001 0.10089 D54 3.08463 -0.00000 0.00000 0.00000 0.00000 3.08463 D55 -2.44612 -0.00000 0.00000 0.00001 0.00001 -2.44611 D56 0.53763 -0.00000 0.00000 0.00000 0.00000 0.53763 D57 1.27399 0.00000 0.00000 0.00001 0.00001 1.27400 D58 -2.02545 0.00000 0.00000 0.00001 0.00001 -2.02544 D59 -0.19238 -0.00000 0.00000 0.00000 0.00000 -0.19238 D60 -2.54930 -0.00000 0.00000 0.00000 0.00000 -2.54930 D61 2.32753 -0.00000 0.00000 -0.00000 -0.00000 2.32753 D62 -0.02939 -0.00000 0.00000 0.00000 0.00000 -0.02939 D63 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D64 -0.20508 0.00000 0.00000 0.00000 0.00000 -0.20508 D65 -0.01840 -0.00000 0.00000 -0.00000 -0.00000 -0.01840 D66 2.92186 -0.00000 0.00000 -0.00000 -0.00000 2.92185 D67 -2.82269 -0.00000 0.00000 0.00000 0.00000 -2.82269 D68 0.53623 0.00000 0.00000 0.00000 0.00000 0.53623 D69 0.51590 -0.00000 0.00000 0.00000 0.00000 0.51590 D70 -2.40836 0.00000 0.00000 0.00000 0.00000 -2.40836 D71 -0.28212 -0.00000 0.00000 0.00000 0.00000 -0.28212 D72 2.62557 -0.00000 0.00000 -0.00000 -0.00000 2.62557 D73 2.72193 0.00000 0.00000 -0.00000 -0.00000 2.72193 D74 -0.25477 0.00000 0.00000 -0.00000 -0.00000 -0.25477 D75 -0.14304 -0.00000 0.00000 0.00002 0.00002 -0.14302 D76 2.98585 0.00000 0.00000 0.00002 0.00002 2.98587 D77 1.17346 -0.00000 0.00000 0.00002 0.00002 1.17348 D78 -1.98083 0.00000 0.00000 0.00002 0.00002 -1.98081 D79 -2.75550 -0.00000 0.00000 0.00002 0.00002 -2.75548 D80 0.37339 0.00000 0.00000 0.00002 0.00002 0.37341 D81 0.01168 -0.00000 0.00000 -0.00000 -0.00000 0.01167 D82 -3.13821 -0.00000 0.00000 -0.00000 -0.00000 -3.13821 D83 -3.12471 0.00000 0.00000 -0.00001 -0.00001 -3.12471 D84 0.00860 -0.00000 0.00000 -0.00001 -0.00001 0.00859 D85 -3.00727 -0.00000 0.00000 -0.00007 -0.00007 -3.00735 D86 0.13502 -0.00000 0.00000 -0.00007 -0.00007 0.13495 D87 0.14296 -0.00000 0.00000 -0.00008 -0.00008 0.14288 D88 -2.99793 -0.00000 0.00000 -0.00007 -0.00007 -2.99801 D89 -3.13341 0.00000 0.00000 -0.00000 -0.00000 -3.13341 D90 0.01837 0.00000 0.00000 -0.00001 -0.00001 0.01837 D91 0.00749 0.00000 0.00000 -0.00000 -0.00000 0.00748 D92 -3.12392 -0.00000 0.00000 -0.00001 -0.00001 -3.12392 D93 3.13491 -0.00000 0.00000 0.00000 0.00000 3.13491 D94 -0.00544 -0.00000 0.00000 0.00000 0.00000 -0.00544 D95 -0.00599 0.00000 0.00000 0.00000 0.00000 -0.00599 D96 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14050 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12769 0.00000 0.00000 0.00001 0.00001 3.12769 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-4.283185D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582929 5.331182 7.264158 2 9 0 -1.126000 7.964958 3.820286 3 9 0 3.877109 9.621356 3.832050 4 8 0 3.100060 5.639922 4.899414 5 1 0 3.275051 5.388971 3.970565 6 7 0 5.296551 7.400561 0.961278 7 7 0 4.415969 5.999763 2.488729 8 7 0 4.967708 7.072049 3.097014 9 7 0 2.037264 7.549107 8.475043 10 7 0 -0.334763 9.377339 15.478883 11 6 0 4.635341 6.244822 1.209135 12 6 0 5.483625 7.895693 2.170847 13 6 0 4.926137 7.189495 4.545735 14 6 0 3.519090 6.945271 5.055734 15 6 0 2.407045 8.020740 4.910707 16 6 0 1.047501 7.532800 4.565300 17 6 0 0.103323 8.392335 4.139307 18 6 0 0.339780 9.824207 4.264452 19 6 0 1.628888 10.191350 4.202022 20 6 0 2.656147 9.361243 4.347062 21 6 0 3.043526 7.598241 6.287090 22 6 0 2.260676 6.935954 7.350816 23 6 0 0.956824 5.544692 8.846201 24 6 0 1.298793 6.773322 9.341068 25 6 0 0.947369 7.316156 10.666785 26 6 0 0.338650 6.517196 11.643172 27 6 0 0.005195 7.042986 12.881088 28 6 0 0.283789 8.385930 13.160666 29 6 0 0.896937 9.192545 12.196423 30 6 0 1.225014 8.656939 10.959963 31 6 0 -0.058850 8.935589 14.445002 32 1 0 4.306211 5.565895 0.436110 33 1 0 5.967427 8.828018 2.423261 34 1 0 0.817138 6.480090 4.671942 35 1 0 -0.478057 10.459493 4.598672 36 1 0 3.666318 8.391667 6.688363 37 1 0 0.375649 4.764096 9.314539 38 1 0 0.129882 5.471852 11.442326 39 1 0 -0.464938 6.421836 13.635084 40 1 0 1.110989 10.231558 12.420687 41 1 0 1.699956 9.271295 10.204339 42 1 0 5.297166 8.175371 4.815660 43 1 0 5.570579 6.422115 4.984024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112271 0.000000 3 F 5.953841 5.270189 0.000000 4 O 2.826486 4.942660 4.194626 0.000000 5 H 3.703292 5.101719 4.277235 0.977936 0.000000 6 N 7.602606 7.052775 3.897188 4.840799 4.145934 7 N 5.592659 6.028968 3.900104 2.769927 1.967383 8 N 5.643796 6.201103 2.868562 2.964411 2.541835 9 N 2.567461 5.643220 5.407092 4.190424 5.146711 10 N 9.355781 11.770461 12.387419 11.734201 12.703512 11 C 6.842167 6.555152 4.342301 4.042418 3.195053 12 C 6.908977 6.812678 2.884163 4.267898 3.794791 13 C 4.692568 6.144589 2.742946 2.420913 2.509739 14 C 3.351289 4.913548 2.964289 1.379840 1.912908 15 C 3.667645 3.697909 2.426224 2.479656 2.926348 16 C 3.523867 2.337929 3.592549 2.812048 3.148283 17 C 4.617855 1.340022 3.980750 4.139321 4.371330 18 C 5.543549 2.408859 3.569429 5.052778 5.326679 19 C 5.744564 3.562576 2.348675 4.833859 5.081955 20 C 5.089463 4.065924 1.350424 3.788189 4.037788 21 C 2.868373 4.858451 3.288628 2.400803 3.209481 22 C 1.744174 4.999306 4.712320 2.897178 3.853338 23 C 1.714776 5.954466 7.091472 4.492178 5.400950 24 C 2.544417 6.146434 6.716271 4.925186 5.887642 25 C 3.990229 7.182920 7.785302 6.380157 7.346530 26 C 4.704320 8.089422 9.119766 7.339841 8.292420 27 C 6.080249 9.177569 10.174714 8.674901 9.634581 28 C 6.766688 9.455550 10.072801 9.149876 10.118664 29 C 6.301424 8.703960 8.889772 8.409591 9.369490 30 C 4.984751 7.548582 7.666216 7.024846 7.983355 31 C 8.200714 10.722197 11.340053 10.581039 11.550204 32 H 7.354835 6.834989 5.306911 4.623998 3.686050 33 H 7.408507 7.281020 2.642631 4.951472 4.633582 34 H 2.937006 2.589582 4.465019 2.443227 2.779174 35 H 6.136127 2.692289 4.500851 6.010127 6.339600 36 H 3.746815 5.601273 3.116904 3.330629 4.068869 37 H 2.446052 6.533550 8.118552 5.261446 6.111878 38 H 4.425859 8.117162 9.443326 7.187483 8.107168 39 H 6.780264 9.957333 11.188824 9.467446 10.414281 40 H 7.129250 9.171068 9.043697 9.033774 9.976892 41 H 4.917607 7.102723 6.743042 6.579468 7.510879 42 H 5.280162 6.503238 2.252759 3.356008 3.545019 43 H 4.721282 6.969851 3.798688 2.592768 2.713657 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191563 6.625305 6.143149 0.000000 10 N 15.696503 14.238032 13.665330 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825892 15.431795 12 C 1.320307 2.198975 1.342515 7.193081 14.599751 13 C 3.609721 2.430433 1.454067 4.890233 12.328725 14 C 4.486784 2.878869 2.439497 3.775196 11.375815 15 C 4.932734 3.739800 3.278184 3.614370 11.002009 16 C 5.573230 4.243692 4.211434 4.033112 11.154339 17 C 6.168720 5.200743 5.147016 4.821802 11.390704 18 C 6.430754 5.864715 5.509538 5.078052 11.243584 19 C 5.634064 5.317198 4.700936 5.040529 11.475458 20 C 4.720121 4.224917 3.485160 4.550504 11.526632 21 C 5.786145 4.343533 3.762438 2.408759 9.953245 22 C 7.089330 5.400151 5.043944 1.299907 8.874803 23 C 9.189641 7.251911 7.174480 2.307117 7.768516 24 C 9.305718 7.567676 7.248337 1.377382 6.864560 25 C 10.635759 8.980237 8.574621 2.458834 5.389678 26 C 11.809487 10.034744 9.735134 3.739942 4.831830 27 C 13.046386 11.337740 10.970664 4.878390 3.509033 28 C 13.225877 11.690121 11.177767 5.072475 2.596080 29 C 12.198209 10.808180 10.191512 4.224914 3.510809 30 C 10.868745 9.434224 8.851305 2.839343 4.834513 31 C 14.589292 13.099447 12.550533 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585203 16.197246 33 H 2.150605 3.226505 2.129979 7.328429 14.507537 34 H 5.889095 4.236592 4.478620 4.134620 11.247707 35 H 7.478890 6.949283 6.586813 5.461084 10.934834 36 H 6.036510 4.890818 4.041385 2.560460 9.708421 37 H 10.047049 8.027623 8.066675 3.349925 7.732130 38 H 11.843427 9.940630 9.778007 4.093637 5.635824 39 H 13.956290 12.175492 11.873808 5.844465 3.485906 40 H 12.524038 11.290472 10.572968 4.860209 3.488905 41 H 10.093034 8.809670 8.125820 2.463772 5.654391 42 H 3.931487 3.305205 2.068721 4.940674 12.118898 43 H 4.149088 2.781726 2.084867 5.093295 12.399536 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539606 0.000000 14 C 4.066075 3.617357 1.516418 0.000000 15 C 4.671276 4.121628 2.677685 1.553806 0.000000 16 C 5.078909 5.054136 3.893849 2.587367 1.485177 17 C 5.808348 5.750577 4.987138 3.821165 2.457697 18 C 6.371719 5.878902 5.296744 4.361470 2.818461 19 C 5.794067 4.924906 4.472261 3.852105 2.412324 20 C 4.845190 3.857250 3.147827 2.661542 1.475363 21 C 5.491015 4.794373 2.596848 1.472674 1.574180 22 C 6.620947 6.175806 3.877815 2.617460 2.674381 23 C 8.505671 8.401160 6.079049 4.784817 4.870531 24 C 8.805691 8.377625 6.027110 4.829428 4.734171 25 C 10.207645 9.648545 7.301636 6.183461 5.979926 26 C 11.287376 10.867196 8.477655 7.327536 7.201734 27 C 12.582122 12.060247 9.680664 8.578647 8.381638 28 C 12.898040 12.167775 9.859001 8.844919 8.526629 29 C 11.974357 11.100977 8.875792 7.931921 7.532278 30 C 10.607888 9.796113 7.549439 6.561442 6.196406 31 C 14.299084 13.507601 11.220269 10.243113 9.890417 32 H 1.080202 3.134259 4.461995 4.884994 5.445652 33 H 3.149835 1.080281 2.876445 4.058202 4.417625 34 H 5.159947 5.480466 4.171697 2.768436 2.226750 35 H 7.443067 6.928856 6.316724 5.341896 3.790606 36 H 5.964049 4.894542 2.761017 2.186142 2.209845 37 H 9.275510 9.323660 7.023602 5.725047 5.841749 38 H 11.207803 10.977153 8.574225 7.378771 7.371862 39 H 13.433107 12.999476 10.595719 9.473738 9.323064 40 H 12.410238 11.385755 9.264144 8.416719 7.935192 41 H 9.934270 8.985846 6.838271 5.935299 5.485107 42 H 4.143917 2.666087 1.087416 2.175393 2.895815 43 H 3.893056 3.176942 1.093744 2.118358 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745518 2.359605 1.341824 0.000000 20 C 2.445112 2.738404 2.363624 1.328674 0.000000 21 C 2.636846 3.726708 4.044284 3.615649 2.649895 22 C 3.096307 4.133885 4.643004 4.572927 3.880846 23 C 4.720901 5.567080 6.299795 6.603900 6.139708 24 C 4.842305 5.577515 5.999970 6.180750 5.786177 25 C 6.106151 6.669223 6.902851 7.108049 6.858659 26 C 7.185415 7.738185 8.085903 8.398501 8.166555 27 C 8.395157 8.845853 9.060550 9.374154 9.232089 28 C 8.671298 9.023166 9.011904 9.237215 9.179267 29 C 7.810984 8.135556 7.976565 8.089735 8.045853 30 C 6.495146 6.917337 6.853906 6.941707 6.802548 31 C 10.039937 10.321277 10.227030 10.456770 10.465218 32 H 5.615881 6.274290 6.965774 6.537965 5.694113 33 H 5.520108 6.125550 6.004398 4.883194 3.866512 34 H 1.082884 2.109482 3.402505 3.827951 3.433445 35 H 3.300602 2.195942 1.088185 2.160659 3.330570 36 H 3.478973 4.380939 4.358139 3.684002 2.728042 37 H 5.538264 6.326239 7.149083 7.560656 7.142146 38 H 7.237612 7.865368 8.396960 8.771698 8.476565 39 H 9.261895 9.714708 10.001622 10.371885 10.229792 40 H 8.306289 8.542797 8.202735 8.235064 8.266098 41 H 5.936904 6.332963 6.118664 6.072838 5.935494 42 H 4.305256 5.242188 5.253396 4.230483 2.932722 43 H 4.676236 5.872496 6.281185 5.509591 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096935 4.721637 3.025053 2.507420 1.400788 27 C 7.281523 5.973488 4.408037 3.778605 2.421870 28 C 7.448668 6.305939 5.209627 4.268497 2.793600 29 C 6.486128 5.516511 4.953221 3.763931 2.421399 30 C 5.124800 4.130415 3.771737 2.484810 1.400264 31 C 8.829765 7.726979 6.623922 5.706902 4.232016 32 H 6.321296 7.339921 9.052540 9.476325 10.909259 33 H 4.999072 6.449861 8.782969 8.594998 9.769462 34 H 2.969136 3.077008 4.280061 4.703054 6.054263 35 H 4.841390 5.243117 6.652493 6.263815 6.981003 36 H 1.085548 2.129267 4.483625 3.906541 4.937332 37 H 4.931064 3.482312 1.080016 2.211308 2.944222 38 H 6.291845 4.839869 2.725620 2.734129 2.161298 39 H 8.227166 6.869156 5.071901 4.655412 3.406644 40 H 6.949105 6.155191 5.896391 4.634514 3.406246 41 H 4.466445 3.729721 4.035388 2.673208 2.145416 42 H 2.752650 4.145292 6.481073 6.199359 7.341297 43 H 3.076891 4.101366 6.080545 6.111902 7.380187 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399742 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926640 13.249831 13.639898 12.770306 11.392973 33 H 11.046709 12.169663 12.156934 11.016235 9.767038 34 H 6.987730 8.268385 8.716371 7.998849 6.666652 35 H 8.113797 8.972429 8.842388 7.824423 6.827568 36 H 6.255969 7.319331 7.302893 6.216880 4.927160 37 H 2.915006 4.248629 5.283826 5.309252 4.310809 38 H 1.084743 2.134020 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599497 9.712795 9.737423 8.652879 7.386934 43 H 8.469143 9.681044 9.932986 9.029779 7.719471 31 32 33 34 35 31 C 0.000000 32 H 15.055154 0.000000 33 H 13.448042 4.165316 0.000000 34 H 10.114817 5.563422 6.090551 0.000000 35 H 9.972374 8.010209 6.995597 4.185516 0.000000 36 H 8.621959 6.890945 4.865860 3.979687 5.081196 37 H 6.626597 9.742623 9.760797 4.969230 7.443505 38 H 4.587935 11.772314 11.255413 6.879460 8.490098 39 H 2.672046 14.060918 13.148004 9.054558 9.897454 40 H 2.673184 13.251715 11.202832 8.614111 7.985045 41 H 4.603185 10.767584 8.885549 6.259202 6.130176 42 H 11.044866 5.193440 2.568807 4.792211 6.214298 43 H 11.292393 4.797422 3.536010 4.764028 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605442 2.255837 0.000000 39 H 8.318921 4.703382 2.462613 0.000000 40 H 6.540217 6.331036 4.957273 4.297940 0.000000 41 H 4.123399 4.781253 4.293426 4.957438 2.486198 42 H 2.492682 7.489862 8.827375 10.679839 8.921234 43 H 3.226472 6.963453 8.497874 10.548380 9.471207 41 42 43 41 H 0.000000 42 H 6.571061 0.000000 43 H 7.095862 1.782416 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): 0.3255889 0.0636696 0.0617263 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 2864.6331299418 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000094 -0.000064 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2105. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1268 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2105. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3418 2672. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 5 cycles NFock= 5 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 0.000001656 -0.000000340 0.000000073 2 9 -0.000000618 -0.000002216 0.000000384 3 9 -0.000001704 0.000001329 -0.000000107 4 8 0.000001007 0.000000860 0.000000080 5 1 0.000001283 0.000000911 -0.000000425 6 7 -0.000000726 0.000002526 -0.000000275 7 7 0.000000689 0.000001708 -0.000000440 8 7 -0.000000003 0.000002290 -0.000000327 9 7 0.000000287 -0.000000244 -0.000000121 10 7 -0.000000172 -0.000002140 0.000000278 11 6 0.000000289 0.000001785 -0.000000326 12 6 -0.000000741 0.000002534 -0.000000358 13 6 -0.000000103 0.000002041 -0.000000430 14 6 0.000000397 0.000001110 -0.000000149 15 6 -0.000000582 0.000000130 -0.000000142 16 6 -0.000000254 -0.000000717 0.000000122 17 6 -0.000000964 -0.000001148 0.000000279 18 6 -0.000001816 -0.000001536 0.000000345 19 6 -0.000002252 0.000000068 0.000000061 20 6 -0.000001624 0.000000293 0.000000159 21 6 -0.000000030 0.000000500 0.000000042 22 6 0.000000467 0.000000217 -0.000000123 23 6 0.000001554 -0.000000953 -0.000000011 24 6 0.000000891 -0.000000761 0.000000082 25 6 0.000000613 -0.000001042 0.000000212 26 6 0.000001260 -0.000001429 0.000000258 27 6 0.000001162 -0.000001610 0.000000241 28 6 0.000000213 -0.000001590 0.000000216 29 6 -0.000000600 -0.000001201 0.000000289 30 6 -0.000000290 -0.000000744 0.000000212 31 6 -0.000000161 -0.000001904 0.000000258 32 1 0.000000715 0.000001763 -0.000000381 33 1 -0.000001405 0.000002893 -0.000000415 34 1 0.000000524 -0.000000891 0.000000111 35 1 -0.000002311 -0.000001755 0.000000399 36 1 -0.000000590 0.000001112 -0.000000187 37 1 0.000002284 -0.000001386 0.000000150 38 1 0.000002051 -0.000001670 0.000000163 39 1 0.000001636 -0.000002136 0.000000252 40 1 -0.000001214 -0.000000968 0.000000218 41 1 -0.000000799 -0.000000439 0.000000097 42 1 -0.000000627 0.000002297 -0.000000341 43 1 0.000000609 0.000002450 -0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002893 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 0.000000208 RMS 0.000000060 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= -4.55D-12 DEPred=-4.28D-11 R= 1.06D-01 Trust test= 1.06D-01 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-5.44713701D-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= 2.24700291D-03 Quartic linear search produced a step of -0.51203. Iteration 1 RMS(Cart)= 0.00002540 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 -0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 -0.00000 0.00000 3.24046 R3 2.53227 -0.00000 -0.00000 0.00000 0.00000 2.53227 R4 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 -0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 0.00000 -0.00000 0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 -0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 -0.00000 0.00000 2.53699 R12 2.74779 0.00000 -0.00000 0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 0.00000 2.45647 R14 2.60287 0.00000 -0.00000 0.00000 -0.00000 2.60287 R15 2.18766 -0.00000 -0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 0.00000 -0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 0.00000 -0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 -0.00000 0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 -0.00000 -0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 0.00000 -0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 -0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 -0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 -0.00000 -0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 -0.00000 0.00000 2.05637 R31 2.51083 0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 -0.00000 -0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 -0.00000 0.00000 2.05139 R34 2.58511 0.00000 -0.00000 0.00000 0.00000 2.58511 R35 2.04093 0.00000 0.00000 -0.00000 0.00000 2.04093 R36 2.78739 0.00000 -0.00000 0.00000 -0.00000 2.78739 R37 2.64711 0.00000 -0.00000 0.00000 -0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 0.00000 0.00000 -0.00000 0.00000 2.04987 R41 2.64513 -0.00000 -0.00000 0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 -0.00000 0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 -0.00000 0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 -0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 -0.00000 -0.00000 0.00000 -0.00000 2.04899 R47 2.04752 0.00000 0.00000 -0.00000 0.00000 2.04752 A1 1.55227 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 -0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 -0.00000 -0.00000 -0.00000 -0.00000 2.09573 A7 2.27676 0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 0.00000 -0.00000 0.00000 -0.00000 1.95007 A9 2.00048 -0.00000 -0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 -0.00000 0.00000 -0.00000 2.15810 A11 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90259 -0.00000 -0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 -0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 0.00000 -0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 0.00000 -0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01183 -0.00000 -0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 -0.00000 -0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10532 -0.00000 0.00000 0.00000 0.00000 2.10532 A26 2.03695 0.00000 -0.00000 -0.00000 -0.00000 2.03695 A27 2.14564 -0.00000 -0.00000 -0.00000 -0.00000 2.14564 A28 1.94359 -0.00000 0.00000 0.00000 0.00000 1.94359 A29 2.07749 0.00000 0.00000 0.00000 0.00000 2.07750 A30 2.10555 -0.00000 -0.00000 -0.00000 -0.00000 2.10555 A31 2.10126 -0.00000 -0.00000 0.00000 -0.00000 2.10126 A32 2.08428 0.00000 0.00000 0.00000 0.00000 2.08428 A33 2.09755 0.00000 -0.00000 -0.00000 -0.00000 2.09755 A34 2.11204 -0.00000 -0.00000 -0.00000 -0.00000 2.11204 A35 2.07474 -0.00000 0.00000 -0.00000 0.00000 2.07474 A36 2.07906 0.00000 0.00000 0.00000 0.00000 2.07906 A37 2.00525 0.00000 0.00000 0.00000 0.00000 2.00525 A38 2.06947 -0.00000 -0.00000 0.00000 -0.00000 2.06947 A39 2.18534 -0.00000 -0.00000 -0.00000 -0.00000 2.18534 A40 2.17335 -0.00000 -0.00000 -0.00000 -0.00000 2.17335 A41 2.06390 -0.00000 -0.00000 -0.00000 -0.00000 2.06390 A42 2.13774 0.00000 -0.00000 -0.00000 -0.00000 2.13774 A43 2.07011 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D39 -0.04509 -0.00000 -0.00000 -0.00000 -0.00000 -0.04509 D40 -2.56302 -0.00000 -0.00000 -0.00000 -0.00000 -2.56302 D41 2.45540 -0.00000 -0.00000 -0.00000 -0.00000 2.45540 D42 -0.06253 -0.00000 -0.00000 -0.00000 -0.00000 -0.06253 D43 0.07342 0.00000 0.00000 0.00000 0.00000 0.07342 D44 2.66169 0.00000 0.00000 0.00000 0.00000 2.66170 D45 -2.38733 -0.00000 0.00000 0.00000 0.00000 -2.38733 D46 0.20094 -0.00000 0.00000 0.00000 0.00000 0.20094 D47 -2.88944 0.00000 0.00000 0.00000 0.00000 -2.88943 D48 0.26670 0.00000 0.00000 0.00000 0.00000 0.26671 D49 -0.30208 0.00000 0.00000 0.00000 0.00000 -0.30208 D50 2.85406 0.00000 0.00000 0.00000 0.00000 2.85406 D51 2.27139 -0.00000 0.00000 0.00000 0.00000 2.27139 D52 -0.85566 -0.00000 0.00000 0.00000 0.00000 -0.85566 D53 0.10089 0.00000 -0.00000 -0.00000 -0.00001 0.10088 D54 3.08463 0.00000 -0.00000 -0.00000 -0.00000 3.08463 D55 -2.44611 -0.00000 -0.00000 -0.00000 -0.00000 -2.44611 D56 0.53763 -0.00000 -0.00000 -0.00000 -0.00000 0.53763 D57 1.27400 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0.00000 -0.00000 -0.00000 -0.00000 3.13491 D94 -0.00544 0.00000 -0.00000 -0.00000 -0.00000 -0.00544 D95 -0.00599 0.00000 -0.00000 -0.00000 -0.00000 -0.00599 D96 3.13684 -0.00000 -0.00000 -0.00000 -0.00000 3.13683 D97 -0.00384 0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 -0.00000 0.00000 -3.14051 D99 3.12769 -0.00000 -0.00000 -0.00000 -0.00000 3.12769 D100 -0.00897 -0.00000 -0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 -0.00000 0.00000 -3.14006 D103 3.13534 -0.00000 -0.00000 0.00000 -0.00000 3.13534 D104 -0.00336 0.00000 -0.00000 -0.00000 -0.00000 -0.00337 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 -0.00000 0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 -0.00000 0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.861956D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582890 5.331199 7.264145 2 9 0 -1.125995 7.964970 3.820247 3 9 0 3.877118 9.621360 3.832060 4 8 0 3.100048 5.639927 4.899413 5 1 0 3.275053 5.388971 3.970569 6 7 0 5.296555 7.400551 0.961288 7 7 0 4.415996 5.999743 2.488743 8 7 0 4.967713 7.072041 3.097025 9 7 0 2.037254 7.549111 8.475043 10 7 0 -0.334725 9.377319 15.478905 11 6 0 4.635366 6.244800 1.209148 12 6 0 5.483617 7.895692 2.170855 13 6 0 4.926133 7.189493 4.545744 14 6 0 3.519082 6.945274 5.055735 15 6 0 2.407039 8.020747 4.910701 16 6 0 1.047498 7.532809 4.565283 17 6 0 0.103325 8.392345 4.139279 18 6 0 0.339784 9.824217 4.264423 19 6 0 1.628894 10.191358 4.202006 20 6 0 2.656149 9.361249 4.347058 21 6 0 3.043511 7.598247 6.287088 22 6 0 2.260655 6.935962 7.350811 23 6 0 0.956791 5.544706 8.846191 24 6 0 1.298777 6.773328 9.341065 25 6 0 0.947365 7.316157 10.666787 26 6 0 0.338679 6.517185 11.643185 27 6 0 0.005234 7.042970 12.881107 28 6 0 0.283806 8.385920 13.160678 29 6 0 0.896922 9.192546 12.196424 30 6 0 1.224989 8.656946 10.959960 31 6 0 -0.058822 8.935573 14.445019 32 1 0 4.306252 5.565863 0.436125 33 1 0 5.967402 8.828027 2.423266 34 1 0 0.817131 6.480100 4.671924 35 1 0 -0.478055 10.459505 4.598633 36 1 0 3.666304 8.391672 6.688363 37 1 0 0.375606 4.764116 9.314525 38 1 0 0.129933 5.471836 11.442346 39 1 0 -0.464873 6.421811 13.635111 40 1 0 1.110957 10.231564 12.420684 41 1 0 1.699907 9.271310 10.204328 42 1 0 5.297163 8.175369 4.815669 43 1 0 5.570570 6.422112 4.984040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112264 0.000000 3 F 5.953837 5.270190 0.000000 4 O 2.826489 4.942657 4.194626 0.000000 5 H 3.703296 5.101725 4.277240 0.977936 0.000000 6 N 7.602601 7.052756 3.897195 4.840793 4.145925 7 N 5.592665 6.028987 3.900128 2.769931 1.967384 8 N 5.643798 6.201100 2.868571 2.964410 2.541831 9 N 2.567461 5.643245 5.407089 4.190423 5.146712 10 N 9.355780 11.770520 12.387420 11.734198 12.703512 11 C 6.842168 6.555158 4.342322 4.042416 3.195049 12 C 6.908972 6.812654 2.884158 4.267892 3.794783 13 C 4.692572 6.144588 2.742946 2.420913 2.509735 14 C 3.351291 4.913548 2.964288 1.379839 1.912908 15 C 3.667641 3.697909 2.426223 2.479655 2.926353 16 C 3.523860 2.337929 3.592549 2.812046 3.148290 17 C 4.617848 1.340022 3.980750 4.139318 4.371336 18 C 5.543542 2.408859 3.569429 5.052776 5.326684 19 C 5.744559 3.562577 2.348675 4.833859 5.081961 20 C 5.089458 4.065924 1.350424 3.788189 4.037794 21 C 2.868373 4.858454 3.288624 2.400802 3.209482 22 C 1.744174 4.999314 4.712316 2.897178 3.853339 23 C 1.714776 5.954477 7.091468 4.492179 5.400953 24 C 2.544417 6.146460 6.716269 4.925185 5.887644 25 C 3.990229 7.182959 7.785301 6.380156 7.346531 26 C 4.704319 8.089482 9.119766 7.339837 8.292419 27 C 6.080248 9.177633 10.174715 8.674897 9.634579 28 C 6.766686 9.455601 10.072801 9.149874 10.118665 29 C 6.301423 8.703993 8.889772 8.409592 9.369493 30 C 4.984750 7.548606 7.666214 7.024847 7.983359 31 C 8.200713 10.722253 11.340054 10.581036 11.550205 32 H 7.354837 6.835005 5.306937 4.623998 3.686049 33 H 7.408499 7.280982 2.642605 4.951464 4.633572 34 H 2.937000 2.589582 4.465020 2.443225 2.779180 35 H 6.136121 2.692288 4.500851 6.010127 6.339606 36 H 3.746816 5.601276 3.116896 3.330628 4.068869 37 H 2.446053 6.533557 8.118548 5.261449 6.111882 38 H 4.425859 8.117232 9.443325 7.187475 8.107163 39 H 6.780264 9.957409 11.188825 9.467440 10.414278 40 H 7.129249 9.171091 9.043697 9.033776 9.976897 41 H 4.917606 7.102727 6.743039 6.579472 7.510885 42 H 5.280167 6.503237 2.252755 3.356008 3.545016 43 H 4.721288 6.969849 3.798687 2.592769 2.713651 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191559 6.625311 6.143148 0.000000 10 N 15.696501 14.238036 13.665325 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825895 15.431799 12 C 1.320307 2.198975 1.342515 7.193074 14.599744 13 C 3.609721 2.430432 1.454067 4.890228 12.328715 14 C 4.486779 2.878877 2.439498 3.775195 11.375814 15 C 4.932729 3.739819 3.278187 3.614377 11.002022 16 C 5.573218 4.243711 4.211434 4.033127 11.154367 17 C 6.168705 5.200764 5.147015 4.821823 11.390750 18 C 6.430742 5.864738 5.509539 5.078074 11.243633 19 C 5.634057 5.317222 4.700940 5.040543 11.475492 20 C 4.720119 4.224940 3.485166 4.550510 11.526648 21 C 5.786142 4.343542 3.762439 2.408758 9.953245 22 C 7.089326 5.400158 5.043944 1.299907 8.874803 23 C 9.189636 7.251917 7.174480 2.307117 7.768515 24 C 9.305714 7.567682 7.248335 1.377382 6.864559 25 C 10.635756 8.980242 8.574619 2.458834 5.389677 26 C 11.809480 10.034743 9.735126 3.739940 4.831830 27 C 13.046380 11.337741 10.970656 4.878389 3.509033 28 C 13.225874 11.690126 11.177763 5.072475 2.596079 29 C 12.198210 10.808189 10.191514 4.224916 3.510808 30 C 10.868746 9.434234 8.851308 2.839346 4.834512 31 C 14.589290 13.099452 12.550529 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585210 16.197256 33 H 2.150605 3.226506 2.129979 7.328417 14.507524 34 H 5.889082 4.236608 4.478619 4.134634 11.247733 35 H 7.478877 6.949306 6.586815 5.461111 10.934898 36 H 6.036508 4.890825 4.041386 2.560457 9.708417 37 H 10.047044 8.027629 8.066677 3.349926 7.732127 38 H 11.843416 9.940625 9.777993 4.093632 5.635824 39 H 13.956281 12.175489 11.873797 5.844463 3.485906 40 H 12.524042 11.290484 10.572973 4.860212 3.488904 41 H 10.093038 8.809685 8.125829 2.463777 5.654391 42 H 3.931488 3.305206 2.068721 4.940670 12.118888 43 H 4.149092 2.781716 2.084867 5.093285 12.399514 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539607 0.000000 14 C 4.066077 3.617350 1.516419 0.000000 15 C 4.671287 4.121616 2.677687 1.553807 0.000000 16 C 5.078917 5.054119 3.893848 2.587367 1.485177 17 C 5.808357 5.750556 4.987137 3.821165 2.457697 18 C 6.371731 5.878882 5.296745 4.361470 2.818461 19 C 5.794082 4.924891 4.472263 3.852107 2.412325 20 C 4.845207 3.857238 3.147828 2.661543 1.475363 21 C 5.491019 4.794367 2.596848 1.472674 1.574180 22 C 6.620950 6.175800 3.877815 2.617460 2.674383 23 C 8.505673 8.401155 6.079049 4.784818 4.870532 24 C 8.805694 8.377619 6.027106 4.829428 4.734177 25 C 10.207648 9.648539 7.301630 6.183460 5.979935 26 C 11.287375 10.867185 8.477641 7.327532 7.201747 27 C 12.582122 12.060236 9.680650 8.578643 8.381652 28 C 12.898044 12.167768 9.858992 8.844918 8.526640 29 C 11.974364 11.100975 8.875791 7.931922 7.532286 30 C 10.607895 9.796110 7.549440 6.561444 6.196412 31 C 14.299089 13.507593 11.220259 10.243112 9.890430 32 H 1.080202 3.134259 4.461995 4.884999 5.445668 33 H 3.149835 1.080281 2.876447 4.058192 4.417603 34 H 5.159951 5.480450 4.171696 2.768436 2.226750 35 H 7.443078 6.928836 6.316725 5.341897 3.790607 36 H 5.964053 4.894538 2.761017 2.186141 2.209845 37 H 9.275511 9.323656 7.023604 5.725049 5.841749 38 H 11.207797 10.977137 8.574205 7.378763 7.371875 39 H 13.433105 12.999462 10.595700 9.473732 9.323079 40 H 12.410248 11.385756 9.264148 8.416723 7.935199 41 H 9.934281 8.985848 6.838279 5.935305 5.485110 42 H 4.143918 2.666088 1.087416 2.175393 2.895816 43 H 3.893051 3.176949 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745519 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328674 0.000000 21 C 2.636847 3.726710 4.044287 3.615651 2.649895 22 C 3.096312 4.133892 4.643011 4.572931 3.880846 23 C 4.720906 5.567088 6.299802 6.603904 6.139708 24 C 4.842319 5.577536 5.999991 6.180764 5.786182 25 C 6.106171 6.669254 6.902882 7.108070 6.858668 26 C 7.185445 7.738231 8.085950 8.398532 8.166568 27 C 8.395188 8.845902 9.060601 9.374188 9.232105 28 C 8.671324 9.023207 9.011947 9.237244 9.179280 29 C 7.811000 8.135583 7.976594 8.089755 8.045862 30 C 6.495159 6.917357 6.853927 6.941722 6.802554 31 C 10.039964 10.321321 10.227077 10.456802 10.465233 32 H 5.615897 6.274308 6.965796 6.537990 5.694136 33 H 5.520079 6.125513 6.004360 4.883159 3.866483 34 H 1.082884 2.109482 3.402505 3.827952 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330570 36 H 3.478974 4.380941 4.358142 3.684004 2.728040 37 H 5.538267 6.326244 7.149086 7.560657 7.142145 38 H 7.237647 7.865422 8.397013 8.771732 8.476580 39 H 9.261931 9.714766 10.001681 10.371925 10.229810 40 H 8.306301 8.542816 8.202757 8.235080 8.266106 41 H 5.936906 6.332967 6.118668 6.072841 5.935495 42 H 4.305256 5.242188 5.253397 4.230484 2.932722 43 H 4.676236 5.872495 6.281185 5.509592 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096933 4.721636 3.025054 2.507420 1.400788 27 C 7.281521 5.973487 4.408038 3.778605 2.421870 28 C 7.448668 6.305939 5.209626 4.268496 2.793599 29 C 6.486131 5.516512 4.953219 3.763931 2.421398 30 C 5.124803 4.130417 3.771735 2.484810 1.400264 31 C 8.829765 7.726979 6.623920 5.706901 4.232016 32 H 6.321303 7.339927 9.052544 9.476331 10.909267 33 H 4.999061 6.449851 8.782960 8.594986 9.769450 34 H 2.969137 3.077013 4.280067 4.703068 6.054283 35 H 4.841395 5.243126 6.652502 6.263841 6.981043 36 H 1.085548 2.129266 4.483625 3.906539 4.937329 37 H 4.931064 3.482313 1.080016 2.211308 2.944221 38 H 6.291839 4.839866 2.725623 2.734128 2.161297 39 H 8.227163 6.869155 5.071902 4.655411 3.406643 40 H 6.949109 6.155193 5.896388 4.634514 3.406246 41 H 4.466451 3.729725 4.035385 2.673208 2.145416 42 H 2.752651 4.145292 6.481074 6.199356 7.341292 43 H 3.076890 4.101363 6.080544 6.111893 7.380173 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926645 13.249837 13.639907 12.770317 11.392984 33 H 11.046693 12.169647 12.156922 11.016227 9.767031 34 H 6.987759 8.268415 8.716395 7.998865 6.666664 35 H 8.113856 8.972495 8.842444 7.824461 6.827596 36 H 6.255961 7.319324 7.302889 6.216881 4.927162 37 H 2.915009 4.248630 5.283823 5.309248 4.310804 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083499 42 H 8.599483 9.712781 9.737416 8.652879 7.386936 43 H 8.469117 9.681017 9.932967 9.029772 7.719468 31 32 33 34 35 31 C 0.000000 32 H 15.055163 0.000000 33 H 13.448029 4.165316 0.000000 34 H 10.114842 5.563433 6.090526 0.000000 35 H 9.972435 8.010231 6.995560 4.185516 0.000000 36 H 8.621955 6.890951 4.865852 3.979688 5.081202 37 H 6.626594 9.742626 9.760789 4.969234 7.443510 38 H 4.587935 11.772314 11.255392 6.879495 8.490165 39 H 2.672046 14.060922 13.147985 9.054593 9.897530 40 H 2.673183 13.251729 11.202827 8.614122 7.985073 41 H 4.603185 10.767598 8.885546 6.259204 6.130183 42 H 11.044857 5.193441 2.568808 4.792210 6.214300 43 H 11.292372 4.797415 3.536023 4.764027 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605430 2.255847 0.000000 39 H 8.318911 4.703384 2.462614 0.000000 40 H 6.540222 6.331031 4.957273 4.297940 0.000000 41 H 4.123407 4.781247 4.293426 4.957438 2.486198 42 H 2.492684 7.489864 8.827355 10.679821 8.921239 43 H 3.226471 6.963455 8.497839 10.548346 9.471206 41 42 43 41 H 0.000000 42 H 6.571072 0.000000 43 H 7.095870 1.782416 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): 0.3255879 0.0636695 0.0617263 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 2864.6323161296 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000050 0.000033 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2642 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1795 1303. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001588 -0.000000486 -0.000000019 2 9 -0.000000545 -0.000002212 0.000000412 3 9 -0.000001663 0.000001338 -0.000000151 4 8 0.000001115 0.000000727 -0.000000103 5 1 0.000001225 0.000000903 -0.000000280 6 7 -0.000000510 0.000002465 -0.000000286 7 7 0.000000485 0.000001658 -0.000000355 8 7 -0.000000054 0.000002176 -0.000000333 9 7 0.000000129 -0.000000167 0.000000048 10 7 -0.000000258 -0.000002110 0.000000328 11 6 0.000000296 0.000001983 -0.000000253 12 6 -0.000000780 0.000002571 -0.000000509 13 6 -0.000000011 0.000002012 -0.000000331 14 6 0.000000302 0.000001086 -0.000000176 15 6 -0.000000397 0.000000154 -0.000000074 16 6 -0.000000335 -0.000000717 0.000000099 17 6 -0.000001083 -0.000001156 0.000000233 18 6 -0.000001651 -0.000001311 0.000000328 19 6 -0.000002289 -0.000000261 0.000000135 20 6 -0.000001801 0.000000576 0.000000049 21 6 -0.000000051 0.000000602 -0.000000059 22 6 0.000000564 0.000000113 -0.000000012 23 6 0.000001742 -0.000000879 0.000000086 24 6 0.000000841 -0.000000733 0.000000030 25 6 0.000000638 -0.000001013 0.000000148 26 6 0.000001319 -0.000001436 0.000000079 27 6 0.000001084 -0.000001772 0.000000232 28 6 0.000000180 -0.000001616 0.000000208 29 6 -0.000000498 -0.000001078 0.000000196 30 6 -0.000000254 -0.000000912 0.000000123 31 6 -0.000000105 -0.000001820 0.000000438 32 1 0.000000673 0.000001778 -0.000000349 33 1 -0.000001407 0.000002883 -0.000000396 34 1 0.000000520 -0.000000974 0.000000114 35 1 -0.000002304 -0.000001788 0.000000431 36 1 -0.000000589 0.000001122 -0.000000155 37 1 0.000002308 -0.000001355 0.000000101 38 1 0.000002012 -0.000001620 0.000000162 39 1 0.000001592 -0.000002128 0.000000274 40 1 -0.000001210 -0.000000944 0.000000246 41 1 -0.000000794 -0.000000453 0.000000127 42 1 -0.000000642 0.000002333 -0.000000336 43 1 0.000000617 0.000002460 -0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002883 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 0.000000151 RMS 0.000000037 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= 1.36D-12 DEPred=-1.86D-11 R=-7.33D-02 Trust test=-7.33D-02 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.57546508D-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= 2.24700282D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 -0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60287 -0.00000 0.00000 -0.00000 -0.00000 2.60287 R15 2.18766 -0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 0.00000 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2.04093 -0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 -0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55227 A2 1.87132 -0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 -0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 0.00000 0.00000 -0.00000 -0.00000 2.27676 A8 1.95007 0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 -0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90259 A18 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 -0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01183 A23 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10532 0.00000 0.00000 -0.00000 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3.13683 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12769 0.00000 0.00000 0.00000 0.00000 3.12769 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.804471D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582908 5.331192 7.264150 2 9 0 -1.126000 7.964958 3.820263 3 9 0 3.877108 9.621360 3.832050 4 8 0 3.100056 5.639926 4.899415 5 1 0 3.275056 5.388971 3.970569 6 7 0 5.296557 7.400554 0.961284 7 7 0 4.415989 5.999751 2.488740 8 7 0 4.967712 7.072047 3.097021 9 7 0 2.037256 7.549111 8.475043 10 7 0 -0.334737 9.377327 15.478897 11 6 0 4.635361 6.244807 1.209145 12 6 0 5.483621 7.895694 2.170852 13 6 0 4.926134 7.189499 4.545741 14 6 0 3.519085 6.945275 5.055735 15 6 0 2.407039 8.020744 4.910702 16 6 0 1.047498 7.532801 4.565288 17 6 0 0.103320 8.392336 4.139290 18 6 0 0.339776 9.824208 4.264436 19 6 0 1.628884 10.191352 4.202012 20 6 0 2.656143 9.361246 4.347057 21 6 0 3.043515 7.598247 6.287088 22 6 0 2.260663 6.935961 7.350812 23 6 0 0.956807 5.544700 8.846196 24 6 0 1.298783 6.773326 9.341066 25 6 0 0.947367 7.316157 10.666786 26 6 0 0.338653 6.517195 11.643174 27 6 0 0.005205 7.042981 12.881094 28 6 0 0.283801 8.385924 13.160674 29 6 0 0.896945 9.192541 12.196430 30 6 0 1.225015 8.656939 10.959967 31 6 0 -0.058830 8.935579 14.445013 32 1 0 4.306244 5.565872 0.436122 33 1 0 5.967410 8.828027 2.423262 34 1 0 0.817135 6.480091 4.671928 35 1 0 -0.478063 10.459494 4.598652 36 1 0 3.666305 8.391674 6.688361 37 1 0 0.375630 4.764105 9.314532 38 1 0 0.129883 5.471851 11.442327 39 1 0 -0.464925 6.421829 13.635090 40 1 0 1.110999 10.231553 12.420696 41 1 0 1.699954 9.271297 10.204343 42 1 0 5.297160 8.175377 4.815664 43 1 0 5.570575 6.422121 4.984036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112267 0.000000 3 F 5.953840 5.270189 0.000000 4 O 2.826487 4.942660 4.194626 0.000000 5 H 3.703294 5.101725 4.277238 0.977936 0.000000 6 N 7.602603 7.052768 3.897192 4.840795 4.145928 7 N 5.592662 6.028983 3.900119 2.769929 1.967383 8 N 5.643797 6.201104 2.868568 2.964411 2.541833 9 N 2.567461 5.643234 5.407093 4.190423 5.146711 10 N 9.355781 11.770499 12.387423 11.734199 12.703512 11 C 6.842167 6.555161 4.342313 4.042416 3.195050 12 C 6.908974 6.812667 2.884161 4.267895 3.794786 13 C 4.692570 6.144589 2.742947 2.420913 2.509737 14 C 3.351290 4.913549 2.964290 1.379840 1.912908 15 C 3.667643 3.697910 2.426224 2.479656 2.926351 16 C 3.523863 2.337929 3.592549 2.812048 3.148288 17 C 4.617850 1.340022 3.980749 4.139321 4.371336 18 C 5.543543 2.408859 3.569429 5.052778 5.326684 19 C 5.744560 3.562576 2.348675 4.833859 5.081959 20 C 5.089461 4.065924 1.350424 3.788190 4.037792 21 C 2.868373 4.858452 3.288628 2.400803 3.209482 22 C 1.744174 4.999310 4.712319 2.897178 3.853339 23 C 1.714776 5.954472 7.091472 4.492178 5.400951 24 C 2.544417 6.146449 6.716272 4.925185 5.887643 25 C 3.990229 7.182943 7.785304 6.380156 7.346530 26 C 4.704319 8.089448 9.119768 7.339839 8.292420 27 C 6.080249 9.177599 10.174717 8.674899 9.634580 28 C 6.766687 9.455582 10.072804 9.149874 10.118664 29 C 6.301424 8.703990 8.889776 8.409590 9.369491 30 C 4.984751 7.548608 7.666219 7.024845 7.983356 31 C 8.200714 10.722233 11.340057 10.581037 11.550204 32 H 7.354836 6.835005 5.306926 4.623998 3.686049 33 H 7.408503 7.281000 2.642617 4.951468 4.633576 34 H 2.937004 2.589582 4.465019 2.443227 2.779177 35 H 6.136120 2.692289 4.500851 6.010127 6.339605 36 H 3.746816 5.601274 3.116903 3.330629 4.068869 37 H 2.446052 6.533555 8.118551 5.261447 6.111880 38 H 4.425859 8.117185 9.443327 7.187481 8.107167 39 H 6.780264 9.957364 11.188827 9.467444 10.414280 40 H 7.129250 9.171100 9.043702 9.033773 9.976893 41 H 4.917607 7.102747 6.743045 6.579468 7.510881 42 H 5.280165 6.503236 2.252757 3.356008 3.545017 43 H 4.721286 6.969852 3.798688 2.592770 2.713655 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191561 6.625308 6.143149 0.000000 10 N 15.696503 14.238034 13.665326 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825894 15.431798 12 C 1.320307 2.198975 1.342515 7.193078 14.599746 13 C 3.609721 2.430433 1.454067 4.890230 12.328717 14 C 4.486781 2.878874 2.439498 3.775196 11.375814 15 C 4.932732 3.739812 3.278187 3.614374 11.002019 16 C 5.573225 4.243705 4.211435 4.033122 11.154359 17 C 6.168716 5.200759 5.147018 4.821813 11.390733 18 C 6.430753 5.864733 5.509541 5.078062 11.243612 19 C 5.634065 5.317215 4.700941 5.040536 11.475478 20 C 4.720122 4.224932 3.485165 4.550508 11.526643 21 C 5.786144 4.343538 3.762439 2.408759 9.953244 22 C 7.089328 5.400155 5.043944 1.299907 8.874803 23 C 9.189638 7.251914 7.174479 2.307117 7.768516 24 C 9.305716 7.567679 7.248336 1.377382 6.864560 25 C 10.635758 8.980240 8.574620 2.458834 5.389678 26 C 11.809484 10.034744 9.735131 3.739941 4.831830 27 C 13.046384 11.337741 10.970661 4.878390 3.509033 28 C 13.225876 11.690123 11.177764 5.072475 2.596079 29 C 12.198209 10.808184 10.191510 4.224914 3.510809 30 C 10.868745 9.434228 8.851304 2.839343 4.834513 31 C 14.589291 13.099449 12.550530 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585208 16.197253 33 H 2.150605 3.226506 2.129979 7.328423 14.507529 34 H 5.889087 4.236601 4.478620 4.134631 11.247727 35 H 7.478889 6.949301 6.586817 5.461095 10.934870 36 H 6.036510 4.890823 4.041386 2.560458 9.708417 37 H 10.047046 8.027625 8.066675 3.349925 7.732130 38 H 11.843423 9.940629 9.778003 4.093636 5.635824 39 H 13.956286 12.175492 11.873804 5.844464 3.485906 40 H 12.524040 11.290477 10.572967 4.860209 3.488904 41 H 10.093035 8.809676 8.125821 2.463773 5.654391 42 H 3.931488 3.305206 2.068721 4.940671 12.118890 43 H 4.149090 2.781721 2.084867 5.093288 12.399519 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539607 0.000000 14 C 4.066076 3.617353 1.516418 0.000000 15 C 4.671284 4.121622 2.677686 1.553806 0.000000 16 C 5.078916 5.054127 3.893849 2.587368 1.485178 17 C 5.808358 5.750568 4.987138 3.821166 2.457698 18 C 6.371732 5.878894 5.296745 4.361470 2.818461 19 C 5.794081 4.924901 4.472262 3.852106 2.412324 20 C 4.845202 3.857245 3.147828 2.661543 1.475363 21 C 5.491018 4.794371 2.596848 1.472674 1.574180 22 C 6.620949 6.175803 3.877815 2.617460 2.674382 23 C 8.505672 8.401157 6.079049 4.784817 4.870532 24 C 8.805693 8.377622 6.027107 4.829428 4.734175 25 C 10.207647 9.648542 7.301631 6.183461 5.979932 26 C 11.287376 10.867191 8.477649 7.327535 7.201740 27 C 12.582123 12.060242 9.680657 8.578645 8.381645 28 C 12.898042 12.167771 9.858994 8.844918 8.526637 29 C 11.974361 11.100974 8.875787 7.931920 7.532286 30 C 10.607892 9.796110 7.549435 6.561442 6.196413 31 C 14.299087 13.507596 11.220261 10.243112 9.890426 32 H 1.080202 3.134259 4.461995 4.884997 5.445662 33 H 3.149835 1.080281 2.876446 4.058196 4.417613 34 H 5.159949 5.480457 4.171697 2.768436 2.226751 35 H 7.443080 6.928849 6.316724 5.341896 3.790606 36 H 5.964052 4.894540 2.761017 2.186141 2.209845 37 H 9.275510 9.323658 7.023603 5.725048 5.841750 38 H 11.207801 10.977148 8.574219 7.378769 7.371867 39 H 13.433107 12.999471 10.595712 9.473736 9.323071 40 H 12.410244 11.385753 9.264139 8.416719 7.935201 41 H 9.934276 8.985844 6.838267 5.935300 5.485115 42 H 4.143918 2.666087 1.087416 2.175393 2.895815 43 H 3.893053 3.176946 1.093744 2.118358 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745518 2.359605 1.341823 0.000000 20 C 2.445113 2.738404 2.363624 1.328674 0.000000 21 C 2.636847 3.726708 4.044283 3.615649 2.649895 22 C 3.096310 4.133888 4.643006 4.572927 3.880846 23 C 4.720905 5.567085 6.299797 6.603901 6.139709 24 C 4.842314 5.577526 5.999980 6.180756 5.786181 25 C 6.106164 6.669241 6.902867 7.108060 6.858665 26 C 7.185429 7.738204 8.085921 8.398513 8.166561 27 C 8.395173 8.845876 9.060572 9.374169 9.232097 28 C 8.671316 9.023191 9.011928 9.237232 9.179276 29 C 7.811001 8.135581 7.976589 8.089752 8.045863 30 C 6.495161 6.917358 6.853926 6.941721 6.802556 31 C 10.039956 10.321305 10.227057 10.456788 10.465228 32 H 5.615893 6.274306 6.965794 6.537985 5.694130 33 H 5.520093 6.125531 6.004379 4.883177 3.866497 34 H 1.082884 2.109482 3.402505 3.827951 3.433445 35 H 3.300602 2.195942 1.088185 2.160659 3.330570 36 H 3.478974 4.380939 4.358138 3.684001 2.728041 37 H 5.538267 6.326242 7.149084 7.560656 7.142147 38 H 7.237624 7.865385 8.396975 8.771708 8.476570 39 H 9.261911 9.714732 10.001644 10.371900 10.229800 40 H 8.306307 8.542823 8.202761 8.235083 8.266109 41 H 5.936919 6.332983 6.118683 6.072852 5.935502 42 H 4.305255 5.242187 5.253395 4.230482 2.932721 43 H 4.676237 5.872497 6.281185 5.509591 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096935 4.721637 3.025053 2.507420 1.400788 27 C 7.281522 5.973488 4.408037 3.778605 2.421870 28 C 7.448667 6.305939 5.209627 4.268497 2.793600 29 C 6.486129 5.516511 4.953221 3.763931 2.421399 30 C 5.124800 4.130415 3.771736 2.484810 1.400264 31 C 8.829765 7.726979 6.623921 5.706902 4.232016 32 H 6.321300 7.339925 9.052542 9.476328 10.909264 33 H 4.999067 6.449856 8.782964 8.594992 9.769456 34 H 2.969138 3.077013 4.280067 4.703065 6.054278 35 H 4.841390 5.243118 6.652494 6.263826 6.981022 36 H 1.085548 2.129266 4.483625 3.906540 4.937330 37 H 4.931064 3.482312 1.080016 2.211308 2.944222 38 H 6.291844 4.839869 2.725621 2.734129 2.161297 39 H 8.227165 6.869156 5.071901 4.655412 3.406644 40 H 6.949106 6.155191 5.896390 4.634514 3.406246 41 H 4.466446 3.729722 4.035387 2.673208 2.145416 42 H 2.752650 4.145292 6.481073 6.199357 7.341293 43 H 3.076890 4.101364 6.080543 6.111895 7.380176 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399742 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724439 32 H 11.926643 13.249835 13.639904 12.770313 11.392980 33 H 11.046702 12.169656 12.156927 11.016229 9.767032 34 H 6.987746 8.268402 8.716390 7.998867 6.666668 35 H 8.113818 8.972455 8.842418 7.824452 6.827592 36 H 6.255966 7.319328 7.302890 6.216877 4.927157 37 H 2.915006 4.248629 5.283825 5.309251 4.310808 38 H 1.084743 2.134020 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599492 9.712789 9.737417 8.652874 7.386930 43 H 8.469131 9.681030 9.932971 9.029766 7.719460 31 32 33 34 35 31 C 0.000000 32 H 15.055160 0.000000 33 H 13.448035 4.165316 0.000000 34 H 10.114837 5.563428 6.090536 0.000000 35 H 9.972407 8.010230 6.995579 4.185517 0.000000 36 H 8.621955 6.890949 4.865856 3.979689 5.081196 37 H 6.626597 9.742624 9.760792 4.969236 7.443505 38 H 4.587935 11.772314 11.255406 6.879474 8.490116 39 H 2.672046 14.060920 13.147996 9.054576 9.897481 40 H 2.673183 13.251724 11.202825 8.614129 7.985077 41 H 4.603185 10.767593 8.885544 6.259217 6.130199 42 H 11.044859 5.193440 2.568808 4.792210 6.214297 43 H 11.292377 4.797418 3.536017 4.764028 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605440 2.255838 0.000000 39 H 8.318918 4.703382 2.462613 0.000000 40 H 6.540214 6.331035 4.957273 4.297940 0.000000 41 H 4.123396 4.781252 4.293426 4.957438 2.486198 42 H 2.492683 7.489863 8.827370 10.679833 8.921228 43 H 3.226470 6.963453 8.497863 10.548365 9.471193 41 42 43 41 H 0.000000 42 H 6.571057 0.000000 43 H 7.095852 1.782416 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): 0.3255881 0.0636695 0.0617263 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 2864.6325127733 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000029 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2855 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3330 3251. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001675 -0.000000297 -0.000000014 2 9 -0.000000740 -0.000002241 0.000000354 3 9 -0.000001892 0.000001329 -0.000000061 4 8 0.000001080 0.000000831 -0.000000092 5 1 0.000001257 0.000000881 -0.000000296 6 7 -0.000000630 0.000002450 -0.000000443 7 7 0.000000673 0.000001814 -0.000000376 8 7 -0.000000071 0.000002148 -0.000000302 9 7 0.000000276 -0.000000252 -0.000000139 10 7 -0.000000211 -0.000002131 0.000000312 11 6 0.000000262 0.000001839 -0.000000299 12 6 -0.000000787 0.000002566 -0.000000240 13 6 -0.000000014 0.000002050 -0.000000407 14 6 0.000000341 0.000001196 -0.000000205 15 6 -0.000000727 0.000000135 -0.000000240 16 6 -0.000000193 -0.000000663 0.000000164 17 6 -0.000000729 -0.000001368 0.000000395 18 6 -0.000002100 -0.000001522 0.000000276 19 6 -0.000002002 0.000000185 0.000000059 20 6 -0.000001357 0.000000131 0.000000146 21 6 -0.000000167 0.000000560 0.000000068 22 6 0.000000558 0.000000116 -0.000000084 23 6 0.000001634 -0.000000955 0.000000016 24 6 0.000000863 -0.000000690 0.000000138 25 6 0.000000624 -0.000001007 0.000000188 26 6 0.000001298 -0.000001439 0.000000231 27 6 0.000001140 -0.000001650 0.000000244 28 6 0.000000201 -0.000001617 0.000000169 29 6 -0.000000571 -0.000001166 0.000000269 30 6 -0.000000303 -0.000000780 0.000000200 31 6 -0.000000121 -0.000001864 0.000000322 32 1 0.000000706 0.000001783 -0.000000360 33 1 -0.000001413 0.000002905 -0.000000416 34 1 0.000000545 -0.000000760 0.000000112 35 1 -0.000002334 -0.000001720 0.000000430 36 1 -0.000000589 0.000001091 -0.000000180 37 1 0.000002246 -0.000001412 0.000000145 38 1 0.000002037 -0.000001663 0.000000156 39 1 0.000001638 -0.000002138 0.000000259 40 1 -0.000001235 -0.000000971 0.000000210 41 1 -0.000000815 -0.000000439 0.000000097 42 1 -0.000000651 0.000002261 -0.000000351 43 1 0.000000600 0.000002472 -0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002905 RMS 0.000001105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000052 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= -2.46D-11 DEPred=-6.80D-12 R= 3.61D+00 Trust test= 3.61D+00 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-3.32887427D-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= 2.24700288D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 -0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60287 0.00000 0.00000 0.00000 0.00000 2.60287 R15 2.18766 -0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 -0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 -0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 -0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 -0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 -0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55227 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A7 2.27676 0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 -0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 -0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01183 -0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 -0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10532 0.00000 0.00000 0.00000 0.00000 2.10532 A26 2.03695 0.00000 0.00000 -0.00000 -0.00000 2.03695 A27 2.14564 -0.00000 0.00000 -0.00000 -0.00000 2.14564 A28 1.94359 0.00000 0.00000 0.00000 0.00000 1.94359 A29 2.07749 -0.00000 0.00000 0.00000 0.00000 2.07750 A30 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A31 2.10126 0.00000 0.00000 0.00000 0.00000 2.10126 A32 2.08428 -0.00000 0.00000 0.00000 0.00000 2.08428 A33 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11204 0.00000 0.00000 -0.00000 -0.00000 2.11204 A35 2.07474 -0.00000 0.00000 -0.00000 -0.00000 2.07474 A36 2.07906 0.00000 0.00000 0.00000 0.00000 2.07906 A37 2.00525 0.00000 0.00000 0.00000 0.00000 2.00525 A38 2.06947 0.00000 0.00000 -0.00000 -0.00000 2.06947 A39 2.18534 -0.00000 0.00000 -0.00000 -0.00000 2.18534 A40 2.17335 -0.00000 0.00000 -0.00000 -0.00000 2.17335 A41 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 A42 2.13774 -0.00000 0.00000 -0.00000 -0.00000 2.13774 A43 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 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-0.00000 -0.00599 D96 3.13684 0.00000 0.00000 -0.00000 -0.00000 3.13683 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12769 -0.00000 0.00000 -0.00000 -0.00000 3.12769 D100 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14006 D103 3.13534 -0.00000 0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 0.00000 0.00000 -0.00000 -0.00000 -0.00337 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.372328D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582874 5.331207 7.264140 2 9 0 -1.125993 7.964972 3.820225 3 9 0 3.877121 9.621363 3.832065 4 8 0 3.100044 5.639931 4.899415 5 1 0 3.275056 5.388971 3.970573 6 7 0 5.296557 7.400545 0.961293 7 7 0 4.416010 5.999733 2.488752 8 7 0 4.967716 7.072039 3.097031 9 7 0 2.037247 7.549114 8.475043 10 7 0 -0.334703 9.377307 15.478918 11 6 0 4.635380 6.244788 1.209157 12 6 0 5.483612 7.895692 2.170859 13 6 0 4.926130 7.189495 4.545750 14 6 0 3.519078 6.945278 5.055737 15 6 0 2.407036 8.020750 4.910697 16 6 0 1.047496 7.532812 4.565273 17 6 0 0.103326 8.392348 4.139263 18 6 0 0.339784 9.824219 4.264405 19 6 0 1.628894 10.191361 4.201995 20 6 0 2.656148 9.361252 4.347054 21 6 0 3.043503 7.598252 6.287086 22 6 0 2.260645 6.935968 7.350808 23 6 0 0.956778 5.544713 8.846187 24 6 0 1.298769 6.773332 9.341064 25 6 0 0.947363 7.316158 10.666788 26 6 0 0.338685 6.517183 11.643189 27 6 0 0.005246 7.042964 12.881113 28 6 0 0.283815 8.385914 13.160685 29 6 0 0.896923 9.192544 12.196429 30 6 0 1.224984 8.656947 10.959962 31 6 0 -0.058806 8.935564 14.445029 32 1 0 4.306274 5.565845 0.436135 33 1 0 5.967387 8.828032 2.423267 34 1 0 0.817129 6.480103 4.671915 35 1 0 -0.478058 10.459508 4.598608 36 1 0 3.666294 8.391677 6.688362 37 1 0 0.375591 4.764123 9.314520 38 1 0 0.129941 5.471833 11.442349 39 1 0 -0.464854 6.421802 13.635120 40 1 0 1.110956 10.231562 12.420689 41 1 0 1.699896 9.271314 10.204328 42 1 0 5.297160 8.175371 4.815673 43 1 0 5.570566 6.422115 4.984049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112263 0.000000 3 F 5.953834 5.270191 0.000000 4 O 2.826488 4.942656 4.194626 0.000000 5 H 3.703296 5.101727 4.277243 0.977936 0.000000 6 N 7.602597 7.052745 3.897199 4.840789 4.145921 7 N 5.592666 6.028995 3.900140 2.769932 1.967384 8 N 5.643797 6.201098 2.868575 2.964409 2.541828 9 N 2.567461 5.643257 5.407087 4.190421 5.146712 10 N 9.355780 11.770555 12.387422 11.734196 12.703512 11 C 6.842166 6.555160 4.342333 4.042414 3.195046 12 C 6.908969 6.812641 2.884156 4.267889 3.794778 13 C 4.692573 6.144587 2.742945 2.420913 2.509734 14 C 3.351291 4.913547 2.964287 1.379839 1.912909 15 C 3.667640 3.697909 2.426223 2.479655 2.926356 16 C 3.523858 2.337929 3.592550 2.812046 3.148293 17 C 4.617846 1.340022 3.980751 4.139318 4.371339 18 C 5.543541 2.408858 3.569429 5.052776 5.326687 19 C 5.744559 3.562577 2.348675 4.833860 5.081965 20 C 5.089457 4.065924 1.350424 3.788189 4.037797 21 C 2.868373 4.858455 3.288621 2.400802 3.209482 22 C 1.744174 4.999319 4.712313 2.897177 3.853340 23 C 1.714776 5.954485 7.091467 4.492178 5.400953 24 C 2.544417 6.146474 6.716267 4.925184 5.887643 25 C 3.990229 7.182980 7.785300 6.380154 7.346531 26 C 4.704319 8.089508 9.119765 7.339834 8.292417 27 C 6.080248 9.177663 10.174715 8.674894 9.634578 28 C 6.766686 9.455631 10.072802 9.149872 10.118664 29 C 6.301423 8.704018 8.889773 8.409591 9.369493 30 C 4.984750 7.548627 7.666214 7.024846 7.983360 31 C 8.200712 10.722286 11.340056 10.581034 11.550204 32 H 7.354836 6.835013 5.306952 4.623997 3.686047 33 H 7.408494 7.280962 2.642593 4.951460 4.633567 34 H 2.936998 2.589582 4.465021 2.443225 2.779183 35 H 6.136120 2.692288 4.500851 6.010126 6.339609 36 H 3.746817 5.601277 3.116891 3.330628 4.068869 37 H 2.446053 6.533565 8.118547 5.261448 6.111882 38 H 4.425858 8.117259 9.443324 7.187472 8.107161 39 H 6.780264 9.957442 11.188826 9.467437 10.414276 40 H 7.129249 9.171116 9.043698 9.033776 9.976898 41 H 4.917606 7.102742 6.743039 6.579473 7.510887 42 H 5.280168 6.503236 2.252751 3.356008 3.545014 43 H 4.721290 6.969849 3.798685 2.592770 2.713648 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191557 6.625313 6.143147 0.000000 10 N 15.696500 14.238037 13.665322 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825897 15.431801 12 C 1.320307 2.198975 1.342515 7.193071 14.599740 13 C 3.609721 2.430432 1.454067 4.890226 12.328709 14 C 4.486777 2.878881 2.439497 3.775195 11.375812 15 C 4.932725 3.739827 3.278188 3.614380 11.002031 16 C 5.573212 4.243720 4.211433 4.033134 11.154384 17 C 6.168697 5.200773 5.147014 4.821834 11.390777 18 C 6.430735 5.864748 5.509538 5.078085 11.243663 19 C 5.634054 5.317233 4.700941 5.040552 11.475513 20 C 4.720118 4.224951 3.485168 4.550513 11.526658 21 C 5.786140 4.343545 3.762439 2.408758 9.953245 22 C 7.089323 5.400160 5.043944 1.299907 8.874803 23 C 9.189633 7.251918 7.174479 2.307117 7.768515 24 C 9.305711 7.567683 7.248334 1.377382 6.864559 25 C 10.635754 8.980243 8.574617 2.458834 5.389677 26 C 11.809476 10.034742 9.735122 3.739939 4.831830 27 C 13.046377 11.337740 10.970653 4.878389 3.509033 28 C 13.225873 11.690127 11.177761 5.072475 2.596079 29 C 12.198210 10.808192 10.191513 4.224916 3.510808 30 C 10.868746 9.434237 8.851308 2.839347 4.834512 31 C 14.589289 13.099453 12.550527 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585213 16.197260 33 H 2.150605 3.226506 2.129980 7.328412 14.507517 34 H 5.889075 4.236615 4.478618 4.134641 11.247747 35 H 7.478870 6.949316 6.586814 5.461125 10.934937 36 H 6.036508 4.890829 4.041387 2.560455 9.708414 37 H 10.047041 8.027629 8.066676 3.349926 7.732127 38 H 11.843411 9.940622 9.777988 4.093632 5.635824 39 H 13.956277 12.175487 11.873792 5.844462 3.485906 40 H 12.524044 11.290489 10.572974 4.860213 3.488903 41 H 10.093039 8.809690 8.125831 2.463779 5.654390 42 H 3.931489 3.305207 2.068721 4.940669 12.118883 43 H 4.149093 2.781711 2.084866 5.093281 12.399502 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066078 3.617347 1.516419 0.000000 15 C 4.671291 4.121611 2.677687 1.553807 0.000000 16 C 5.078920 5.054110 3.893848 2.587367 1.485177 17 C 5.808360 5.750545 4.987137 3.821165 2.457697 18 C 6.371736 5.878871 5.296744 4.361470 2.818461 19 C 5.794090 4.924882 4.472263 3.852107 2.412326 20 C 4.845215 3.857233 3.147829 2.661543 1.475362 21 C 5.491020 4.794365 2.596848 1.472674 1.574180 22 C 6.620950 6.175797 3.877814 2.617460 2.674384 23 C 8.505672 8.401151 6.079049 4.784818 4.870533 24 C 8.805694 8.377615 6.027104 4.829427 4.734180 25 C 10.207649 9.648535 7.301627 6.183460 5.979940 26 C 11.287374 10.867180 8.477635 7.327530 7.201752 27 C 12.582122 12.060231 9.680644 8.578641 8.381658 28 C 12.898045 12.167764 9.858987 8.844917 8.526648 29 C 11.974368 11.100973 8.875788 7.931922 7.532293 30 C 10.607899 9.796109 7.549438 6.561445 6.196418 31 C 14.299090 13.507590 11.220253 10.243110 9.890438 32 H 1.080202 3.134259 4.461995 4.885001 5.445675 33 H 3.149835 1.080281 2.876448 4.058187 4.417591 34 H 5.159952 5.480442 4.171696 2.768436 2.226750 35 H 7.443083 6.928826 6.316726 5.341898 3.790607 36 H 5.964055 4.894536 2.761018 2.186141 2.209845 37 H 9.275510 9.323652 7.023604 5.725049 5.841751 38 H 11.207794 10.977131 8.574198 7.378760 7.371880 39 H 13.433104 12.999457 10.595693 9.473730 9.323086 40 H 12.410253 11.385755 9.264146 8.416724 7.935206 41 H 9.934286 8.985848 6.838280 5.935306 5.485115 42 H 4.143919 2.666088 1.087416 2.175393 2.895817 43 H 3.893049 3.176952 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359607 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636848 3.726711 4.044288 3.615653 2.649894 22 C 3.096314 4.133896 4.643015 4.572934 3.880846 23 C 4.720910 5.567095 6.299808 6.603909 6.139709 24 C 4.842327 5.577547 6.000003 6.180772 5.786185 25 C 6.106182 6.669271 6.902900 7.108083 6.858673 26 C 7.185458 7.738252 8.085972 8.398547 8.166575 27 C 8.395203 8.845926 9.060626 9.374206 9.232113 28 C 8.671338 9.023230 9.011973 9.237262 9.179289 29 C 7.811013 8.135603 7.976617 8.089771 8.045870 30 C 6.495170 6.917374 6.853946 6.941735 6.802560 31 C 10.039980 10.321347 10.227106 10.456822 10.465242 32 H 5.615904 6.274317 6.965806 6.538002 5.694148 33 H 5.520065 6.125494 6.004340 4.883141 3.866469 34 H 1.082884 2.109482 3.402504 3.827953 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380942 4.358143 3.684004 2.728038 37 H 5.538271 6.326250 7.149092 7.560662 7.142146 38 H 7.237659 7.865442 8.397034 8.771746 8.476586 39 H 9.261947 9.714792 10.001708 10.371943 10.229818 40 H 8.306313 8.542836 8.202780 8.235096 8.266114 41 H 5.936915 6.332980 6.118683 6.072852 5.935500 42 H 4.305256 5.242187 5.253396 4.230484 2.932722 43 H 4.676236 5.872495 6.281185 5.509592 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612668 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096932 4.721635 3.025054 2.507420 1.400788 27 C 7.281520 5.973487 4.408038 3.778604 2.421870 28 C 7.448668 6.305939 5.209625 4.268496 2.793599 29 C 6.486132 5.516513 4.953219 3.763931 2.421398 30 C 5.124804 4.130418 3.771734 2.484810 1.400264 31 C 8.829765 7.726979 6.623920 5.706901 4.232016 32 H 6.321306 7.339928 9.052544 9.476332 10.909269 33 H 4.999056 6.449846 8.782955 8.594981 9.769445 34 H 2.969138 3.077015 4.280071 4.703075 6.054292 35 H 4.841398 5.243132 6.652510 6.263856 6.981066 36 H 1.085548 2.129266 4.483625 3.906538 4.937327 37 H 4.931064 3.482313 1.080016 2.211308 2.944221 38 H 6.291838 4.839865 2.725624 2.734128 2.161297 39 H 8.227162 6.869154 5.071903 4.655411 3.406643 40 H 6.949111 6.155194 5.896388 4.634514 3.406246 41 H 4.466453 3.729726 4.035385 2.673208 2.145417 42 H 2.752652 4.145293 6.481074 6.199355 7.341289 43 H 3.076890 4.101362 6.080542 6.111889 7.380166 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926645 13.249838 13.639910 12.770323 11.392989 33 H 11.046686 12.169640 12.156916 11.016223 9.767027 34 H 6.987771 8.268428 8.716408 7.998876 6.666673 35 H 8.113884 8.972527 8.842477 7.824491 6.827620 36 H 6.255958 7.319321 7.302887 6.216881 4.927162 37 H 2.915009 4.248630 5.283823 5.309247 4.310804 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083499 42 H 8.599478 9.712776 9.737411 8.652877 7.386935 43 H 8.469106 9.681005 9.932957 9.029765 7.719462 31 32 33 34 35 31 C 0.000000 32 H 15.055167 0.000000 33 H 13.448024 4.165316 0.000000 34 H 10.114856 5.563438 6.090513 0.000000 35 H 9.972472 8.010241 6.995540 4.185516 0.000000 36 H 8.621953 6.890954 4.865848 3.979688 5.081205 37 H 6.626594 9.742626 9.760784 4.969238 7.443518 38 H 4.587935 11.772312 11.255384 6.879506 8.490191 39 H 2.672045 14.060922 13.147977 9.054608 9.897565 40 H 2.673183 13.251736 11.202824 8.614132 7.985103 41 H 4.603185 10.767605 8.885544 6.259212 6.130202 42 H 11.044852 5.193442 2.568809 4.792210 6.214301 43 H 11.292361 4.797411 3.536030 4.764027 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605427 2.255848 0.000000 39 H 8.318908 4.703385 2.462614 0.000000 40 H 6.540221 6.331030 4.957273 4.297940 0.000000 41 H 4.123408 4.781246 4.293426 4.957438 2.486198 42 H 2.492685 7.489865 8.827349 10.679815 8.921238 43 H 3.226471 6.963453 8.497827 10.548333 9.471200 41 42 43 41 H 0.000000 42 H 6.571073 0.000000 43 H 7.095868 1.782416 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): 0.3255873 0.0636695 0.0617262 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 2864.6318981833 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000049 0.000034 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3232. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2769 1323. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1478. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3117 511. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001552 -0.000000519 0.000000026 2 9 -0.000000467 -0.000002199 0.000000470 3 9 -0.000001628 0.000001358 -0.000000203 4 8 0.000001166 0.000000694 -0.000000261 5 1 0.000001195 0.000000910 -0.000000155 6 7 -0.000000379 0.000002461 -0.000000330 7 7 0.000000443 0.000001680 -0.000000272 8 7 -0.000000065 0.000002116 -0.000000431 9 7 0.000000185 -0.000000031 0.000000052 10 7 -0.000000308 -0.000002098 0.000000343 11 6 0.000000237 0.000002075 -0.000000266 12 6 -0.000000786 0.000002566 -0.000000482 13 6 0.000000005 0.000002003 -0.000000289 14 6 0.000000252 0.000001048 -0.000000174 15 6 -0.000000305 0.000000103 0.000000081 16 6 -0.000000343 -0.000000725 0.000000055 17 6 -0.000001167 -0.000001089 0.000000118 18 6 -0.000001645 -0.000001158 0.000000409 19 6 -0.000002454 -0.000000446 0.000000178 20 6 -0.000001786 0.000000694 -0.000000023 21 6 -0.000000079 0.000000668 -0.000000105 22 6 0.000000578 0.000000025 0.000000015 23 6 0.000001786 -0.000000952 0.000000058 24 6 0.000000804 -0.000000810 -0.000000016 25 6 0.000000646 -0.000000982 0.000000126 26 6 0.000001282 -0.000001523 0.000000186 27 6 0.000001058 -0.000001582 0.000000276 28 6 0.000000112 -0.000001565 0.000000357 29 6 -0.000000547 -0.000001166 0.000000395 30 6 -0.000000227 -0.000000811 0.000000143 31 6 0.000000042 -0.000001942 0.000000134 32 1 0.000000642 0.000001772 -0.000000343 33 1 -0.000001402 0.000002859 -0.000000396 34 1 0.000000518 -0.000001028 0.000000123 35 1 -0.000002228 -0.000001850 0.000000416 36 1 -0.000000597 0.000001115 -0.000000144 37 1 0.000002318 -0.000001323 0.000000072 38 1 0.000001985 -0.000001597 0.000000125 39 1 0.000001580 -0.000002109 0.000000203 40 1 -0.000001190 -0.000000989 0.000000211 41 1 -0.000000752 -0.000000470 0.000000109 42 1 -0.000000633 0.000002349 -0.000000337 43 1 0.000000602 0.000002470 -0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002859 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 0.000000329 RMS 0.000000079 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= 1.82D-11 DEPred=-1.37D-11 R=-1.33D+00 Trust test=-1.33D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-1.31949374D-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: 0.31063 0.68937 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 -0.00000 0.00000 3.29601 R2 3.24046 -0.00000 -0.00000 0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 -0.00000 0.00000 -0.00000 2.53227 R4 2.55193 0.00000 -0.00000 0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 -0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 -0.00000 -0.00000 0.00000 -0.00000 2.49502 R9 2.55234 0.00000 -0.00000 0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 -0.00000 0.00000 2.49668 R11 2.53699 0.00000 -0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 0.00000 0.00000 -0.00000 0.00000 2.74779 R13 2.45647 0.00000 -0.00000 -0.00000 -0.00000 2.45647 R14 2.60287 -0.00000 -0.00000 0.00000 0.00000 2.60287 R15 2.18766 -0.00000 0.00000 -0.00000 0.00000 2.18766 R16 2.04129 0.00000 -0.00000 0.00000 -0.00000 2.04129 R17 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 -0.00000 -0.00000 0.00000 -0.00000 2.86562 R19 2.05492 0.00000 0.00000 -0.00000 0.00000 2.05492 R20 2.06688 0.00000 0.00000 -0.00000 0.00000 2.06688 R21 2.93627 0.00000 -0.00000 0.00000 -0.00000 2.93627 R22 2.78295 0.00000 0.00000 -0.00000 0.00000 2.78295 R23 2.80658 0.00000 0.00000 -0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 -0.00000 0.00000 2.78803 R25 2.97477 -0.00000 -0.00000 0.00000 -0.00000 2.97477 R26 2.54359 0.00000 -0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 0.00000 0.00000 -0.00000 0.00000 2.04635 R28 2.75267 -0.00000 0.00000 -0.00000 0.00000 2.75267 R29 2.53568 -0.00000 -0.00000 0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 -0.00000 0.00000 -0.00000 2.05637 R31 2.51083 -0.00000 -0.00000 0.00000 -0.00000 2.51083 R32 2.79206 0.00000 0.00000 -0.00000 0.00000 2.79206 R33 2.05139 0.00000 -0.00000 0.00000 -0.00000 2.05139 R34 2.58511 -0.00000 -0.00000 0.00000 -0.00000 2.58511 R35 2.04093 -0.00000 -0.00000 0.00000 -0.00000 2.04093 R36 2.78739 0.00000 -0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 -0.00000 0.00000 0.00000 2.64612 R39 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 -0.00000 -0.00000 0.00000 -0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 0.00000 0.00000 -0.00000 0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 0.00000 -0.00000 0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 -0.00000 0.00000 -0.00000 1.55228 A2 1.87132 0.00000 -0.00000 0.00000 -0.00000 1.87132 A3 1.79418 -0.00000 -0.00000 0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 -0.00000 0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 -0.00000 0.00000 1.91066 A6 2.09573 -0.00000 0.00000 -0.00000 0.00000 2.09573 A7 2.27677 -0.00000 -0.00000 0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 -0.00000 0.00000 0.00000 1.95007 A9 2.00048 0.00000 0.00000 -0.00000 0.00000 2.00048 A10 2.15810 -0.00000 0.00000 -0.00000 0.00000 2.15810 A11 2.12460 -0.00000 -0.00000 0.00000 -0.00000 2.12460 A12 1.92569 -0.00000 0.00000 -0.00000 0.00000 1.92569 A13 2.21575 0.00000 0.00000 -0.00000 0.00000 2.21575 A14 2.14170 0.00000 -0.00000 0.00000 -0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 0.00000 1.92687 A16 1.88682 -0.00000 -0.00000 0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 -0.00000 0.00000 1.90258 A18 1.95965 0.00000 -0.00000 0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 -0.00000 0.00000 -0.00000 0.00000 1.91302 A21 1.97799 -0.00000 0.00000 0.00000 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0.00748 0.00000 -0.00000 -0.00000 -0.00000 0.00748 D92 -3.12392 -0.00000 -0.00000 -0.00000 -0.00000 -3.12392 D93 3.13491 -0.00000 0.00000 0.00000 0.00000 3.13491 D94 -0.00544 -0.00000 0.00000 0.00000 0.00000 -0.00544 D95 -0.00599 0.00000 0.00000 0.00000 0.00000 -0.00599 D96 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 -0.00000 0.00000 -0.00000 -3.14051 D99 3.12769 0.00000 0.00000 0.00000 0.00000 3.12769 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14006 -0.00000 -0.00000 0.00000 -0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.14002 0.00000 -0.00000 -0.00000 -0.00000 -3.14002 D107 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14153 D108 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 -0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 -0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.507307D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582896 5.331197 7.264147 2 9 0 -1.125998 7.964960 3.820250 3 9 0 3.877111 9.621361 3.832055 4 8 0 3.100053 5.639928 4.899415 5 1 0 3.275058 5.388971 3.970570 6 7 0 5.296556 7.400552 0.961287 7 7 0 4.415998 5.999744 2.488744 8 7 0 4.967713 7.072045 3.097024 9 7 0 2.037254 7.549112 8.475043 10 7 0 -0.334724 9.377321 15.478904 11 6 0 4.635369 6.244800 1.209149 12 6 0 5.483616 7.895695 2.170854 13 6 0 4.926133 7.189499 4.545744 14 6 0 3.519083 6.945276 5.055735 15 6 0 2.407038 8.020745 4.910700 16 6 0 1.047497 7.532804 4.565283 17 6 0 0.103322 8.392338 4.139281 18 6 0 0.339777 9.824210 4.264426 19 6 0 1.628886 10.191354 4.202006 20 6 0 2.656144 9.361248 4.347056 21 6 0 3.043511 7.598249 6.287087 22 6 0 2.260657 6.935963 7.350811 23 6 0 0.956797 5.544705 8.846193 24 6 0 1.298779 6.773328 9.341065 25 6 0 0.947366 7.316157 10.666787 26 6 0 0.338660 6.517192 11.643178 27 6 0 0.005215 7.042977 12.881099 28 6 0 0.283806 8.385921 13.160678 29 6 0 0.896942 9.192541 12.196431 30 6 0 1.225008 8.656941 10.959967 31 6 0 -0.058821 8.935574 14.445019 32 1 0 4.306256 5.565862 0.436126 33 1 0 5.967399 8.828031 2.423263 34 1 0 0.817134 6.480094 4.671924 35 1 0 -0.478063 10.459496 4.598637 36 1 0 3.666301 8.391676 6.688362 37 1 0 0.375616 4.764111 9.314528 38 1 0 0.129896 5.471847 11.442332 39 1 0 -0.464907 6.421822 13.635098 40 1 0 1.110992 10.231554 12.420696 41 1 0 1.699941 9.271301 10.204340 42 1 0 5.297160 8.175376 4.815667 43 1 0 5.570573 6.422121 4.984040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112264 0.000000 3 F 5.953837 5.270190 0.000000 4 O 2.826488 4.942659 4.194626 0.000000 5 H 3.703295 5.101726 4.277240 0.977936 0.000000 6 N 7.602601 7.052759 3.897195 4.840793 4.145926 7 N 5.592664 6.028988 3.900127 2.769930 1.967383 8 N 5.643797 6.201102 2.868570 2.964410 2.541831 9 N 2.567461 5.643242 5.407090 4.190422 5.146712 10 N 9.355781 11.770518 12.387421 11.734198 12.703512 11 C 6.842167 6.555161 4.342321 4.042416 3.195049 12 C 6.908972 6.812657 2.884159 4.267892 3.794783 13 C 4.692572 6.144588 2.742946 2.420913 2.509736 14 C 3.351291 4.913548 2.964289 1.379840 1.912908 15 C 3.667641 3.697909 2.426223 2.479655 2.926353 16 C 3.523860 2.337929 3.592549 2.812047 3.148290 17 C 4.617847 1.340022 3.980750 4.139319 4.371337 18 C 5.543540 2.408859 3.569429 5.052777 5.326685 19 C 5.744558 3.562577 2.348675 4.833860 5.081962 20 C 5.089458 4.065924 1.350424 3.788189 4.037794 21 C 2.868373 4.858453 3.288625 2.400803 3.209482 22 C 1.744174 4.999313 4.712317 2.897177 3.853339 23 C 1.714776 5.954475 7.091469 4.492179 5.400952 24 C 2.544417 6.146457 6.716270 4.925185 5.887643 25 C 3.990229 7.182955 7.785302 6.380156 7.346531 26 C 4.704320 8.089466 9.119766 7.339838 8.292420 27 C 6.080249 9.177619 10.174715 8.674898 9.634580 28 C 6.766687 9.455599 10.072802 9.149874 10.118665 29 C 6.301424 8.704002 8.889774 8.409590 9.369492 30 C 4.984751 7.548618 7.666217 7.024845 7.983357 31 C 8.200713 10.722251 11.340055 10.581036 11.550204 32 H 7.354836 6.835009 5.306936 4.623998 3.686048 33 H 7.408500 7.280985 2.642607 4.951465 4.633573 34 H 2.937001 2.589582 4.465020 2.443226 2.779180 35 H 6.136118 2.692288 4.500851 6.010127 6.339607 36 H 3.746816 5.601275 3.116898 3.330628 4.068869 37 H 2.446053 6.533557 8.118549 5.261448 6.111881 38 H 4.425859 8.117205 9.443326 7.187479 8.107166 39 H 6.780264 9.957387 11.188825 9.467442 10.414279 40 H 7.129250 9.171110 9.043699 9.033774 9.976894 41 H 4.917607 7.102750 6.743043 6.579469 7.510883 42 H 5.280167 6.503236 2.252755 3.356008 3.545016 43 H 4.721288 6.969851 3.798687 2.592770 2.713652 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191559 6.625310 6.143148 0.000000 10 N 15.696501 14.238035 13.665324 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825895 15.431799 12 C 1.320307 2.198975 1.342515 7.193075 14.599743 13 C 3.609721 2.430432 1.454067 4.890229 12.328714 14 C 4.486780 2.878877 2.439498 3.775195 11.375813 15 C 4.932729 3.739818 3.278187 3.614377 11.002022 16 C 5.573219 4.243711 4.211434 4.033126 11.154368 17 C 6.168709 5.200765 5.147017 4.821821 11.390748 18 C 6.430746 5.864739 5.509540 5.078070 11.243629 19 C 5.634061 5.317223 4.700941 5.040541 11.475489 20 C 4.720120 4.224940 3.485166 4.550509 11.526647 21 C 5.786142 4.343541 3.762439 2.408758 9.953244 22 C 7.089326 5.400157 5.043944 1.299907 8.874803 23 C 9.189636 7.251916 7.174480 2.307117 7.768516 24 C 9.305714 7.567681 7.248335 1.377382 6.864559 25 C 10.635756 8.980242 8.574619 2.458834 5.389677 26 C 11.809481 10.034744 9.735129 3.739941 4.831830 27 C 13.046381 11.337741 10.970659 4.878390 3.509033 28 C 13.225874 11.690125 11.177763 5.072475 2.596079 29 C 12.198209 10.808187 10.191511 4.224915 3.510808 30 C 10.868745 9.434231 8.851305 2.839344 4.834512 31 C 14.589290 13.099451 12.550528 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585210 16.197255 33 H 2.150605 3.226506 2.129979 7.328418 14.507524 34 H 5.889082 4.236607 4.478619 4.134635 11.247734 35 H 7.478882 6.949307 6.586816 5.461106 10.934892 36 H 6.036509 4.890825 4.041386 2.560457 9.708416 37 H 10.047044 8.027627 8.066676 3.349925 7.732129 38 H 11.843419 9.940628 9.777999 4.093635 5.635824 39 H 13.956283 12.175491 11.873801 5.844464 3.485906 40 H 12.524040 11.290481 10.572968 4.860210 3.488903 41 H 10.093036 8.809680 8.125823 2.463774 5.654390 42 H 3.931488 3.305206 2.068721 4.940671 12.118887 43 H 4.149091 2.781717 2.084867 5.093285 12.399513 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539607 0.000000 14 C 4.066077 3.617351 1.516418 0.000000 15 C 4.671286 4.121617 2.677686 1.553806 0.000000 16 C 5.078918 5.054120 3.893848 2.587367 1.485177 17 C 5.808359 5.750559 4.987138 3.821165 2.457697 18 C 6.371734 5.878885 5.296745 4.361470 2.818461 19 C 5.794085 4.924894 4.472263 3.852107 2.412325 20 C 4.845207 3.857240 3.147828 2.661543 1.475363 21 C 5.491019 4.794368 2.596848 1.472674 1.574180 22 C 6.620949 6.175800 3.877815 2.617460 2.674383 23 C 8.505672 8.401155 6.079049 4.784818 4.870532 24 C 8.805693 8.377620 6.027106 4.829428 4.734177 25 C 10.207648 9.648539 7.301630 6.183460 5.979935 26 C 11.287376 10.867188 8.477646 7.327533 7.201744 27 C 12.582123 12.060239 9.680653 8.578644 8.381649 28 C 12.898044 12.167768 9.858991 8.844918 8.526641 29 C 11.974363 11.100973 8.875786 7.931921 7.532289 30 C 10.607894 9.796109 7.549435 6.561442 6.196416 31 C 14.299088 13.507593 11.220258 10.243111 9.890430 32 H 1.080202 3.134259 4.461995 4.884999 5.445667 33 H 3.149835 1.080281 2.876447 4.058192 4.417604 34 H 5.159950 5.480450 4.171697 2.768436 2.226750 35 H 7.443082 6.928840 6.316725 5.341896 3.790606 36 H 5.964053 4.894539 2.761017 2.186141 2.209845 37 H 9.275510 9.323656 7.023604 5.725048 5.841749 38 H 11.207800 10.977143 8.574214 7.378767 7.371870 39 H 13.433106 12.999466 10.595707 9.473734 9.323076 40 H 12.410247 11.385752 9.264139 8.416720 7.935203 41 H 9.934279 8.985844 6.838269 5.935301 5.485116 42 H 4.143918 2.666088 1.087416 2.175393 2.895815 43 H 3.893052 3.176948 1.093744 2.118358 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745519 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328674 0.000000 21 C 2.636848 3.726709 4.044285 3.615650 2.649894 22 C 3.096311 4.133891 4.643008 4.572929 3.880845 23 C 4.720906 5.567087 6.299799 6.603903 6.139708 24 C 4.842318 5.577533 5.999987 6.180761 5.786182 25 C 6.106170 6.669251 6.902878 7.108067 6.858667 26 C 7.185438 7.738218 8.085936 8.398523 8.166565 27 C 8.395182 8.845891 9.060588 9.374180 9.232101 28 C 8.671324 9.023205 9.011943 9.237242 9.179280 29 C 7.811007 8.135590 7.976600 8.089759 8.045865 30 C 6.495166 6.917366 6.853935 6.941727 6.802557 31 C 10.039965 10.321319 10.227073 10.456799 10.465232 32 H 5.615897 6.274311 6.965799 6.537992 5.694137 33 H 5.520081 6.125516 6.004363 4.883162 3.866486 34 H 1.082884 2.109482 3.402505 3.827952 3.433445 35 H 3.300602 2.195941 1.088185 2.160659 3.330569 36 H 3.478974 4.380940 4.358140 3.684002 2.728040 37 H 5.538268 6.326243 7.149085 7.560657 7.142146 38 H 7.237634 7.865401 8.396991 8.771718 8.476574 39 H 9.261921 9.714749 10.001663 10.371912 10.229804 40 H 8.306311 8.542831 8.202771 8.235089 8.266111 41 H 5.936920 6.332986 6.118688 6.072855 5.935503 42 H 4.305255 5.242187 5.253395 4.230483 2.932721 43 H 4.676237 5.872496 6.281185 5.509592 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096934 4.721637 3.025054 2.507420 1.400788 27 C 7.281522 5.973488 4.408038 3.778605 2.421870 28 C 7.448667 6.305939 5.209626 4.268497 2.793599 29 C 6.486129 5.516511 4.953220 3.763931 2.421398 30 C 5.124801 4.130416 3.771736 2.484810 1.400264 31 C 8.829765 7.726979 6.623921 5.706901 4.232016 32 H 6.321302 7.339926 9.052543 9.476330 10.909266 33 H 4.999062 6.449852 8.782960 8.594988 9.769451 34 H 2.969138 3.077014 4.280068 4.703069 6.054283 35 H 4.841393 5.243123 6.652498 6.263835 6.981036 36 H 1.085548 2.129266 4.483625 3.906539 4.937329 37 H 4.931064 3.482312 1.080016 2.211308 2.944222 38 H 6.291843 4.839868 2.725622 2.734129 2.161297 39 H 8.227164 6.869156 5.071902 4.655411 3.406643 40 H 6.949107 6.155192 5.896390 4.634514 3.406246 41 H 4.466447 3.729723 4.035387 2.673208 2.145416 42 H 2.752651 4.145292 6.481074 6.199357 7.341292 43 H 3.076890 4.101364 6.080544 6.111894 7.380173 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926644 13.249836 13.639906 12.770317 11.392983 33 H 11.046697 12.169650 12.156922 11.016225 9.767029 34 H 6.987753 8.268410 8.716396 7.998872 6.666672 35 H 8.113837 8.972477 8.842438 7.824468 6.827604 36 H 6.255964 7.319326 7.302889 6.216878 4.927158 37 H 2.915007 4.248630 5.283825 5.309250 4.310807 38 H 1.084743 2.134020 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599488 9.712785 9.737415 8.652874 7.386931 43 H 8.469124 9.681023 9.932966 9.029764 7.719459 31 32 33 34 35 31 C 0.000000 32 H 15.055163 0.000000 33 H 13.448030 4.165316 0.000000 34 H 10.114844 5.563432 6.090527 0.000000 35 H 9.972429 8.010235 6.995563 4.185516 0.000000 36 H 8.621954 6.890951 4.865853 3.979689 5.081199 37 H 6.626596 9.742625 9.760789 4.969236 7.443507 38 H 4.587935 11.772314 11.255399 6.879483 8.490136 39 H 2.672045 14.060921 13.147990 9.054585 9.897505 40 H 2.673183 13.251729 11.202823 8.614133 7.985090 41 H 4.603185 10.767597 8.885541 6.259218 6.130205 42 H 11.044856 5.193441 2.568808 4.792210 6.214298 43 H 11.292371 4.797415 3.536022 4.764028 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605437 2.255841 0.000000 39 H 8.318915 4.703383 2.462613 0.000000 40 H 6.540215 6.331034 4.957273 4.297940 0.000000 41 H 4.123399 4.781251 4.293426 4.957438 2.486198 42 H 2.492684 7.489864 8.827365 10.679828 8.921230 43 H 3.226470 6.963454 8.497854 10.548356 9.471193 41 42 43 41 H 0.000000 42 H 6.571060 0.000000 43 H 7.095854 1.782416 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): 0.3255879 0.0636695 0.0617263 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 2864.6323323621 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000034 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 467. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2669 633. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1650. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2280 1517. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001645 -0.000000386 -0.000000052 2 9 -0.000000739 -0.000002240 0.000000359 3 9 -0.000001909 0.000001328 -0.000000056 4 8 0.000001114 0.000000753 -0.000000158 5 1 0.000001238 0.000000881 -0.000000242 6 7 -0.000000566 0.000002441 -0.000000404 7 7 0.000000638 0.000001757 -0.000000350 8 7 -0.000000098 0.000002118 -0.000000354 9 7 0.000000219 -0.000000212 -0.000000013 10 7 -0.000000242 -0.000002112 0.000000362 11 6 0.000000272 0.000001933 -0.000000263 12 6 -0.000000802 0.000002582 -0.000000331 13 6 0.000000009 0.000002042 -0.000000363 14 6 0.000000279 0.000001194 -0.000000197 15 6 -0.000000674 0.000000203 -0.000000176 16 6 -0.000000190 -0.000000666 0.000000167 17 6 -0.000000759 -0.000001411 0.000000354 18 6 -0.000001960 -0.000001347 0.000000284 19 6 -0.000002011 -0.000000055 0.000000104 20 6 -0.000001462 0.000000303 0.000000043 21 6 -0.000000106 0.000000602 0.000000006 22 6 0.000000542 0.000000072 -0.000000036 23 6 0.000001683 -0.000000900 0.000000059 24 6 0.000000860 -0.000000677 0.000000119 25 6 0.000000638 -0.000001005 0.000000126 26 6 0.000001342 -0.000001463 0.000000148 27 6 0.000001117 -0.000001716 0.000000252 28 6 0.000000178 -0.000001584 0.000000236 29 6 -0.000000541 -0.000001126 0.000000223 30 6 -0.000000304 -0.000000838 0.000000147 31 6 -0.000000090 -0.000001861 0.000000314 32 1 0.000000692 0.000001780 -0.000000343 33 1 -0.000001417 0.000002897 -0.000000410 34 1 0.000000527 -0.000000822 0.000000109 35 1 -0.000002349 -0.000001725 0.000000430 36 1 -0.000000601 0.000001083 -0.000000163 37 1 0.000002269 -0.000001387 0.000000118 38 1 0.000002039 -0.000001640 0.000000159 39 1 0.000001630 -0.000002143 0.000000269 40 1 -0.000001236 -0.000000956 0.000000215 41 1 -0.000000821 -0.000000451 0.000000110 42 1 -0.000000649 0.000002281 -0.000000347 43 1 0.000000598 0.000002473 -0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002897 RMS 0.000001103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000035 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= -6.37D-12 DEPred=-3.51D-11 R= 1.82D-01 Trust test= 1.82D-01 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-2.18614858D-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: 0.72083 0.27917 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 -0.00000 0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 -0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60752 0.00000 -0.00000 0.00000 0.00000 2.60752 R7 2.55942 0.00000 -0.00000 0.00000 0.00000 2.55942 R8 2.49502 0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 -0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 -0.00000 -0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 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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=-4.085291D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582890 5.331201 7.264144 2 9 0 -1.125996 7.964963 3.820241 3 9 0 3.877114 9.621362 3.832058 4 8 0 3.100051 5.639929 4.899416 5 1 0 3.275058 5.388970 3.970572 6 7 0 5.296556 7.400549 0.961289 7 7 0 4.416003 5.999740 2.488747 8 7 0 4.967714 7.072044 3.097027 9 7 0 2.037251 7.549113 8.475043 10 7 0 -0.334716 9.377316 15.478909 11 6 0 4.635373 6.244796 1.209152 12 6 0 5.483614 7.895695 2.170856 13 6 0 4.926132 7.189498 4.545746 14 6 0 3.519082 6.945277 5.055736 15 6 0 2.407037 8.020747 4.910698 16 6 0 1.047497 7.532806 4.565279 17 6 0 0.103323 8.392341 4.139275 18 6 0 0.339779 9.824213 4.264419 19 6 0 1.628887 10.191357 4.202001 20 6 0 2.656144 9.361249 4.347055 21 6 0 3.043508 7.598251 6.287087 22 6 0 2.260653 6.935965 7.350810 23 6 0 0.956791 5.544707 8.846191 24 6 0 1.298776 6.773329 9.341065 25 6 0 0.947365 7.316158 10.666787 26 6 0 0.338666 6.517190 11.643180 27 6 0 0.005223 7.042973 12.881103 28 6 0 0.283810 8.385918 13.160681 29 6 0 0.896938 9.192541 12.196432 30 6 0 1.225003 8.656942 10.959966 31 6 0 -0.058815 8.935570 14.445022 32 1 0 4.306263 5.565855 0.436130 33 1 0 5.967394 8.828032 2.423264 34 1 0 0.817132 6.480096 4.671920 35 1 0 -0.478062 10.459499 4.598627 36 1 0 3.666298 8.391678 6.688362 37 1 0 0.375609 4.764115 9.314525 38 1 0 0.129906 5.471844 11.442336 39 1 0 -0.464894 6.421817 13.635103 40 1 0 1.110985 10.231555 12.420696 41 1 0 1.699930 9.271304 10.204338 42 1 0 5.297160 8.175375 4.815669 43 1 0 5.570571 6.422120 4.984043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112263 0.000000 3 F 5.953836 5.270190 0.000000 4 O 2.826488 4.942658 4.194626 0.000000 5 H 3.703295 5.101727 4.277242 0.977936 0.000000 6 N 7.602599 7.052755 3.897197 4.840791 4.145924 7 N 5.592664 6.028990 3.900132 2.769931 1.967383 8 N 5.643796 6.201101 2.868572 2.964410 2.541830 9 N 2.567461 5.643248 5.407089 4.190422 5.146711 10 N 9.355780 11.770531 12.387422 11.734196 12.703511 11 C 6.842166 6.555161 4.342325 4.042415 3.195048 12 C 6.908970 6.812652 2.884158 4.267891 3.794781 13 C 4.692572 6.144588 2.742946 2.420913 2.509735 14 C 3.351291 4.913548 2.964288 1.379840 1.912909 15 C 3.667640 3.697909 2.426223 2.479655 2.926354 16 C 3.523859 2.337929 3.592550 2.812047 3.148291 17 C 4.617847 1.340022 3.980750 4.139319 4.371339 18 C 5.543540 2.408859 3.569429 5.052777 5.326686 19 C 5.744558 3.562577 2.348675 4.833860 5.081963 20 C 5.089458 4.065924 1.350424 3.788189 4.037795 21 C 2.868373 4.858454 3.288624 2.400802 3.209482 22 C 1.744174 4.999315 4.712316 2.897177 3.853339 23 C 1.714776 5.954478 7.091469 4.492178 5.400951 24 C 2.544417 6.146463 6.716269 4.925184 5.887643 25 C 3.990229 7.182964 7.785302 6.380155 7.346530 26 C 4.704319 8.089478 9.119766 7.339836 8.292418 27 C 6.080248 9.177632 10.174716 8.674896 9.634579 28 C 6.766687 9.455610 10.072803 9.149873 10.118664 29 C 6.301424 8.704010 8.889774 8.409590 9.369492 30 C 4.984751 7.548623 7.666216 7.024845 7.983358 31 C 8.200713 10.722263 11.340056 10.581035 11.550203 32 H 7.354835 6.835010 5.306942 4.623997 3.686048 33 H 7.408497 7.280977 2.642602 4.951463 4.633571 34 H 2.937000 2.589582 4.465020 2.443226 2.779181 35 H 6.136119 2.692288 4.500851 6.010126 6.339608 36 H 3.746817 5.601275 3.116896 3.330628 4.068869 37 H 2.446053 6.533560 8.118548 5.261447 6.111881 38 H 4.425859 8.117220 9.443325 7.187476 8.107164 39 H 6.780264 9.957403 11.188825 9.467440 10.414277 40 H 7.129249 9.171115 9.043700 9.033774 9.976895 41 H 4.917606 7.102751 6.743042 6.579470 7.510884 42 H 5.280167 6.503236 2.252754 3.356008 3.545015 43 H 4.721289 6.969850 3.798686 2.592770 2.713650 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191559 6.625311 6.143147 0.000000 10 N 15.696501 14.238035 13.665323 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825895 15.431799 12 C 1.320307 2.198975 1.342515 7.193074 14.599742 13 C 3.609721 2.430432 1.454067 4.890228 12.328712 14 C 4.486779 2.878878 2.439497 3.775195 11.375812 15 C 4.932728 3.739821 3.278187 3.614378 11.002026 16 C 5.573217 4.243714 4.211433 4.033129 11.154374 17 C 6.168705 5.200768 5.147016 4.821825 11.390758 18 C 6.430743 5.864742 5.509539 5.078075 11.243641 19 C 5.634059 5.317226 4.700941 5.040545 11.475498 20 C 4.720119 4.224944 3.485167 4.550511 11.526651 21 C 5.786142 4.343542 3.762439 2.408758 9.953244 22 C 7.089325 5.400158 5.043944 1.299907 8.874803 23 C 9.189635 7.251916 7.174479 2.307117 7.768515 24 C 9.305713 7.567681 7.248334 1.377382 6.864559 25 C 10.635755 8.980242 8.574618 2.458834 5.389677 26 C 11.809479 10.034743 9.735127 3.739941 4.831830 27 C 13.046380 11.337741 10.970656 4.878389 3.509033 28 C 13.225874 11.690125 11.177762 5.072475 2.596079 29 C 12.198209 10.808188 10.191511 4.224915 3.510808 30 C 10.868745 9.434233 8.851305 2.839345 4.834512 31 C 14.589289 13.099451 12.550527 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585210 16.197257 33 H 2.150605 3.226506 2.129979 7.328416 14.507521 34 H 5.889080 4.236609 4.478618 4.134637 11.247739 35 H 7.478878 6.949310 6.586815 5.461112 10.934908 36 H 6.036509 4.890826 4.041386 2.560456 9.708415 37 H 10.047042 8.027627 8.066675 3.349925 7.732129 38 H 11.843416 9.940626 9.777996 4.093634 5.635824 39 H 13.956281 12.175489 11.873798 5.844463 3.485906 40 H 12.524041 11.290483 10.572969 4.860210 3.488903 41 H 10.093037 8.809683 8.125825 2.463775 5.654390 42 H 3.931488 3.305206 2.068721 4.940670 12.118885 43 H 4.149092 2.781714 2.084867 5.093283 12.399508 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066077 3.617349 1.516418 0.000000 15 C 4.671287 4.121615 2.677687 1.553806 0.000000 16 C 5.078918 5.054116 3.893848 2.587367 1.485177 17 C 5.808360 5.750554 4.987137 3.821165 2.457697 18 C 6.371735 5.878880 5.296744 4.361470 2.818461 19 C 5.794087 4.924890 4.472263 3.852107 2.412325 20 C 4.845210 3.857237 3.147828 2.661543 1.475363 21 C 5.491019 4.794367 2.596848 1.472674 1.574180 22 C 6.620949 6.175799 3.877814 2.617460 2.674383 23 C 8.505671 8.401153 6.079049 4.784817 4.870532 24 C 8.805693 8.377618 6.027105 4.829427 4.734178 25 C 10.207648 9.648538 7.301629 6.183460 5.979937 26 C 11.287375 10.867185 8.477643 7.327532 7.201747 27 C 12.582122 12.060236 9.680650 8.578643 8.381652 28 C 12.898044 12.167767 9.858990 8.844917 8.526643 29 C 11.974364 11.100972 8.875786 7.931921 7.532291 30 C 10.607895 9.796108 7.549435 6.561443 6.196417 31 C 14.299088 13.507592 11.220256 10.243111 9.890433 32 H 1.080202 3.134259 4.461995 4.884999 5.445669 33 H 3.149835 1.080281 2.876447 4.058190 4.417599 34 H 5.159951 5.480447 4.171696 2.768436 2.226750 35 H 7.443083 6.928835 6.316725 5.341897 3.790606 36 H 5.964054 4.894538 2.761018 2.186141 2.209845 37 H 9.275509 9.323654 7.023603 5.725048 5.841750 38 H 11.207797 10.977139 8.574210 7.378765 7.371873 39 H 13.433105 12.999463 10.595702 9.473733 9.323079 40 H 12.410248 11.385753 9.264140 8.416721 7.935205 41 H 9.934281 8.985845 6.838271 5.935302 5.485117 42 H 4.143919 2.666088 1.087416 2.175393 2.895816 43 H 3.893050 3.176950 1.093744 2.118358 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328674 0.000000 21 C 2.636848 3.726710 4.044286 3.615651 2.649894 22 C 3.096313 4.133892 4.643010 4.572931 3.880846 23 C 4.720908 5.567089 6.299802 6.603905 6.139708 24 C 4.842321 5.577538 5.999992 6.180765 5.786183 25 C 6.106174 6.669258 6.902885 7.108073 6.858670 26 C 7.185444 7.738228 8.085946 8.398531 8.166568 27 C 8.395189 8.845902 9.060600 9.374188 9.232105 28 C 8.671329 9.023214 9.011953 9.237249 9.179283 29 C 7.811010 8.135596 7.976608 8.089765 8.045868 30 C 6.495169 6.917371 6.853941 6.941732 6.802559 31 C 10.039970 10.321329 10.227085 10.456807 10.465236 32 H 5.615899 6.274313 6.965802 6.537996 5.694140 33 H 5.520075 6.125508 6.004355 4.883155 3.866480 34 H 1.082884 2.109482 3.402505 3.827953 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380940 4.358140 3.684002 2.728039 37 H 5.538269 6.326245 7.149087 7.560658 7.142146 38 H 7.237641 7.865412 8.397003 8.771726 8.476577 39 H 9.261929 9.714762 10.001676 10.371922 10.229809 40 H 8.306314 8.542835 8.202777 8.235094 8.266114 41 H 5.936921 6.332987 6.118689 6.072856 5.935504 42 H 4.305256 5.242187 5.253396 4.230483 2.932722 43 H 4.676236 5.872496 6.281185 5.509592 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096934 4.721636 3.025054 2.507420 1.400788 27 C 7.281521 5.973487 4.408038 3.778605 2.421870 28 C 7.448667 6.305939 5.209626 4.268496 2.793599 29 C 6.486130 5.516512 4.953220 3.763931 2.421398 30 C 5.124802 4.130416 3.771736 2.484810 1.400264 31 C 8.829765 7.726979 6.623921 5.706901 4.232016 32 H 6.321303 7.339927 9.052543 9.476330 10.909267 33 H 4.999060 6.449849 8.782958 8.594985 9.769449 34 H 2.969138 3.077015 4.280069 4.703071 6.054287 35 H 4.841394 5.243126 6.652502 6.263842 6.981046 36 H 1.085548 2.129266 4.483625 3.906539 4.937328 37 H 4.931064 3.482313 1.080016 2.211308 2.944221 38 H 6.291841 4.839867 2.725622 2.734128 2.161297 39 H 8.227164 6.869155 5.071902 4.655411 3.406643 40 H 6.949108 6.155192 5.896389 4.634514 3.406246 41 H 4.466449 3.729723 4.035386 2.673208 2.145416 42 H 2.752651 4.145293 6.481074 6.199356 7.341291 43 H 3.076890 4.101363 6.080543 6.111892 7.380170 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722482 2.455987 1.438417 2.456758 3.724438 32 H 11.926644 13.249836 13.639907 12.770319 11.392985 33 H 11.046693 12.169647 12.156920 11.016224 9.767028 34 H 6.987759 8.268416 8.716401 7.998875 6.666674 35 H 8.113851 8.972492 8.842451 7.824477 6.827611 36 H 6.255963 7.319325 7.302888 6.216878 4.927159 37 H 2.915008 4.248630 5.283824 5.309249 4.310806 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599486 9.712783 9.737414 8.652874 7.386931 43 H 8.469119 9.681018 9.932963 9.029763 7.719459 31 32 33 34 35 31 C 0.000000 32 H 15.055164 0.000000 33 H 13.448027 4.165316 0.000000 34 H 10.114848 5.563433 6.090522 0.000000 35 H 9.972443 8.010237 6.995555 4.185516 0.000000 36 H 8.621953 6.890952 4.865851 3.979689 5.081200 37 H 6.626595 9.742624 9.760787 4.969237 7.443511 38 H 4.587935 11.772313 11.255395 6.879489 8.490152 39 H 2.672045 14.060921 13.147986 9.054592 9.897523 40 H 2.673183 13.251731 11.202822 8.614134 7.985098 41 H 4.603185 10.767600 8.885541 6.259218 6.130208 42 H 11.044855 5.193441 2.568808 4.792210 6.214299 43 H 11.292367 4.797414 3.536025 4.764028 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605434 2.255843 0.000000 39 H 8.318913 4.703383 2.462613 0.000000 40 H 6.540216 6.331033 4.957273 4.297940 0.000000 41 H 4.123401 4.781249 4.293426 4.957438 2.486198 42 H 2.492684 7.489864 8.827361 10.679824 8.921231 43 H 3.226471 6.963453 8.497846 10.548349 9.471194 41 42 43 41 H 0.000000 42 H 6.571063 0.000000 43 H 7.095857 1.782416 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): 0.3255877 0.0636695 0.0617263 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 2864.6322219350 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1138. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2326 1842. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1932. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2691 2494. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 2 cycles NFock= 2 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 0.000001685 -0.000000407 -0.000000054 2 9 -0.000000850 -0.000002251 0.000000350 3 9 -0.000002025 0.000001305 -0.000000055 4 8 0.000001149 0.000000740 -0.000000181 5 1 0.000001217 0.000000894 -0.000000231 6 7 -0.000000569 0.000002402 -0.000000432 7 7 0.000000594 0.000001871 -0.000000375 8 7 -0.000000091 0.000002077 -0.000000338 9 7 0.000000155 -0.000000232 -0.000000035 10 7 -0.000000288 -0.000002076 0.000000375 11 6 0.000000238 0.000001948 -0.000000297 12 6 -0.000000737 0.000002531 -0.000000291 13 6 0.000000024 0.000002046 -0.000000345 14 6 0.000000243 0.000001222 -0.000000221 15 6 -0.000000740 0.000000252 -0.000000212 16 6 -0.000000122 -0.000000656 0.000000176 17 6 -0.000000623 -0.000001566 0.000000417 18 6 -0.000002032 -0.000001247 0.000000258 19 6 -0.000001896 -0.000000074 0.000000115 20 6 -0.000001357 0.000000256 0.000000036 21 6 -0.000000112 0.000000632 -0.000000016 22 6 0.000000565 0.000000076 -0.000000025 23 6 0.000001688 -0.000000905 0.000000086 24 6 0.000000876 -0.000000619 0.000000141 25 6 0.000000658 -0.000001000 0.000000104 26 6 0.000001300 -0.000001450 0.000000158 27 6 0.000001078 -0.000001632 0.000000257 28 6 0.000000160 -0.000001534 0.000000293 29 6 -0.000000544 -0.000001186 0.000000295 30 6 -0.000000262 -0.000000849 0.000000191 31 6 -0.000000015 -0.000001958 0.000000151 32 1 0.000000676 0.000001793 -0.000000338 33 1 -0.000001389 0.000002882 -0.000000404 34 1 0.000000525 -0.000000764 0.000000096 35 1 -0.000002381 -0.000001711 0.000000468 36 1 -0.000000607 0.000001056 -0.000000157 37 1 0.000002263 -0.000001403 0.000000123 38 1 0.000002004 -0.000001634 0.000000147 39 1 0.000001594 -0.000002129 0.000000236 40 1 -0.000001206 -0.000000986 0.000000214 41 1 -0.000000784 -0.000000467 0.000000131 42 1 -0.000000663 0.000002265 -0.000000354 43 1 0.000000602 0.000002487 -0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002882 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 0.000000258 RMS 0.000000059 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= 2.64D-11 DEPred=-4.09D-12 R=-6.46D+00 Trust test=-6.46D+00 RLast= 2.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-5.49080161D-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= 2.24700280D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 -0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60287 -0.00000 0.00000 0.00000 0.00000 2.60287 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 -0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 -0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 -0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 -0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 -0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 -0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 -0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 -0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04093 0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 -0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 -0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 0.00000 0.00000 -0.00000 -0.00000 1.55227 A2 1.87132 0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 -0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27676 A8 1.95007 0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 -0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 -0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90259 A18 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 -0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01183 A23 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 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D96 3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12769 0.00000 0.00000 0.00001 0.00001 3.12770 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00336 -0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.276489D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582938 5.331181 7.264160 2 9 0 -1.126002 7.964940 3.820291 3 9 0 3.877101 9.621358 3.832047 4 8 0 3.100069 5.639923 4.899416 5 1 0 3.275060 5.388972 3.970568 6 7 0 5.296545 7.400566 0.961275 7 7 0 4.415973 5.999765 2.488730 8 7 0 4.967708 7.072054 3.097013 9 7 0 2.037267 7.549107 8.475045 10 7 0 -0.334766 9.377343 15.478880 11 6 0 4.635341 6.244824 1.209135 12 6 0 5.483619 7.895701 2.170844 13 6 0 4.926139 7.189502 4.545733 14 6 0 3.519094 6.945274 5.055734 15 6 0 2.407043 8.020738 4.910707 16 6 0 1.047501 7.532792 4.565303 17 6 0 0.103319 8.392322 4.139310 18 6 0 0.339771 9.824196 4.264451 19 6 0 1.628878 10.191344 4.202020 20 6 0 2.656140 9.361241 4.347060 21 6 0 3.043527 7.598244 6.287090 22 6 0 2.260681 6.935954 7.350817 23 6 0 0.956832 5.544691 8.846203 24 6 0 1.298797 6.773321 9.341070 25 6 0 0.947372 7.316156 10.666785 26 6 0 0.338621 6.517206 11.643160 27 6 0 0.005165 7.042997 12.881076 28 6 0 0.283789 8.385931 13.160666 29 6 0 0.896969 9.192537 12.196435 30 6 0 1.225046 8.656931 10.959976 31 6 0 -0.058852 8.935591 14.445000 32 1 0 4.306214 5.565894 0.436111 33 1 0 5.967416 8.828028 2.423255 34 1 0 0.817143 6.480081 4.671947 35 1 0 -0.478068 10.459479 4.598671 36 1 0 3.666317 8.391673 6.688361 37 1 0 0.375661 4.764092 9.314541 38 1 0 0.129826 5.471869 11.442306 39 1 0 -0.464994 6.421854 13.635062 40 1 0 1.111044 10.231543 12.420707 41 1 0 1.700012 9.271280 10.204361 42 1 0 5.297164 8.175380 4.815656 43 1 0 5.570584 6.422125 4.984022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112267 0.000000 3 F 5.953839 5.270189 0.000000 4 O 2.826486 4.942660 4.194625 0.000000 5 H 3.703292 5.101720 4.277234 0.977936 0.000000 6 N 7.602604 7.052773 3.897187 4.840798 4.145932 7 N 5.592658 6.028968 3.900105 2.769927 1.967383 8 N 5.643795 6.201103 2.868562 2.964411 2.541835 9 N 2.567461 5.643219 5.407091 4.190424 5.146711 10 N 9.355781 11.770456 12.387417 11.734200 12.703512 11 C 6.842166 6.555151 4.342301 4.042417 3.195052 12 C 6.908976 6.812676 2.884162 4.267898 3.794790 13 C 4.692568 6.144589 2.742945 2.420913 2.509739 14 C 3.351289 4.913548 2.964289 1.379840 1.912908 15 C 3.667644 3.697909 2.426223 2.479656 2.926348 16 C 3.523863 2.337929 3.592548 2.812048 3.148284 17 C 4.617851 1.340022 3.980750 4.139320 4.371330 18 C 5.543546 2.408859 3.569428 5.052778 5.326678 19 C 5.744563 3.562577 2.348674 4.833859 5.081955 20 C 5.089462 4.065924 1.350424 3.788189 4.037788 21 C 2.868373 4.858451 3.288628 2.400803 3.209481 22 C 1.744174 4.999305 4.712319 2.897178 3.853338 23 C 1.714776 5.954460 7.091470 4.492178 5.400949 24 C 2.544417 6.146430 6.716271 4.925186 5.887642 25 C 3.990229 7.182916 7.785301 6.380157 7.346530 26 C 4.704320 8.089397 9.119764 7.339844 8.292422 27 C 6.080249 9.177546 10.174712 8.674903 9.634582 28 C 6.766688 9.455546 10.072800 9.149876 10.118664 29 C 6.301425 8.703976 8.889773 8.409589 9.369489 30 C 4.984752 7.548601 7.666217 7.024843 7.983354 31 C 8.200714 10.722192 11.340051 10.581038 11.550204 32 H 7.354833 6.834989 5.306911 4.623998 3.686050 33 H 7.408506 7.281018 2.642629 4.951472 4.633581 34 H 2.937003 2.589582 4.465019 2.443227 2.779174 35 H 6.136124 2.692289 4.500850 6.010127 6.339600 36 H 3.746815 5.601272 3.116904 3.330629 4.068869 37 H 2.446052 6.533545 8.118550 5.261446 6.111877 38 H 4.425859 8.117119 9.443324 7.187489 8.107172 39 H 6.780264 9.957297 11.188821 9.467449 10.414283 40 H 7.129251 9.171097 9.043698 9.033771 9.976889 41 H 4.917608 7.102762 6.743045 6.579464 7.510877 42 H 5.280163 6.503238 2.252758 3.356007 3.545018 43 H 4.721283 6.969851 3.798687 2.592768 2.713656 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191562 6.625305 6.143150 0.000000 10 N 15.696502 14.238032 13.665329 7.617263 0.000000 11 C 1.354387 1.321188 2.087788 7.825892 15.431794 12 C 1.320307 2.198975 1.342515 7.193081 14.599750 13 C 3.609721 2.430433 1.454067 4.890234 12.328726 14 C 4.486783 2.878870 2.439497 3.775196 11.375815 15 C 4.932732 3.739800 3.278184 3.614370 11.002008 16 C 5.573228 4.243692 4.211433 4.033111 11.154336 17 C 6.168718 5.200743 5.147016 4.821801 11.390700 18 C 6.430752 5.864715 5.509537 5.078053 11.243580 19 C 5.634062 5.317198 4.700935 5.040530 11.475455 20 C 4.720119 4.224917 3.485160 4.550504 11.526630 21 C 5.786145 4.343533 3.762438 2.408759 9.953244 22 C 7.089329 5.400151 5.043944 1.299906 8.874803 23 C 9.189640 7.251911 7.174480 2.307116 7.768517 24 C 9.305718 7.567677 7.248337 1.377382 6.864559 25 C 10.635759 8.980238 8.574622 2.458834 5.389678 26 C 11.809488 10.034747 9.735140 3.739944 4.831830 27 C 13.046387 11.337743 10.970669 4.878391 3.509033 28 C 13.225876 11.690122 11.177767 5.072475 2.596079 29 C 12.198207 10.808178 10.191508 4.224912 3.510808 30 C 10.868743 9.434222 8.851301 2.839341 4.834512 31 C 14.589291 13.099447 12.550533 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585203 16.197245 33 H 2.150605 3.226505 2.129979 7.328429 14.507536 34 H 5.889093 4.236593 4.478620 4.134619 11.247703 35 H 7.478887 6.949284 6.586813 5.461085 10.934830 36 H 6.036510 4.890819 4.041385 2.560460 9.708421 37 H 10.047047 8.027622 8.066675 3.349925 7.732131 38 H 11.843431 9.940636 9.778017 4.093640 5.635823 39 H 13.956292 12.175496 11.873815 5.844467 3.485906 40 H 12.524034 11.290468 10.572961 4.860206 3.488904 41 H 10.093030 8.809666 8.125812 2.463768 5.654390 42 H 3.931487 3.305206 2.068721 4.940675 12.118898 43 H 4.149089 2.781725 2.084867 5.093295 12.399537 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539606 0.000000 14 C 4.066075 3.617356 1.516418 0.000000 15 C 4.671276 4.121626 2.677686 1.553806 0.000000 16 C 5.078909 5.054134 3.893849 2.587367 1.485177 17 C 5.808347 5.750575 4.987138 3.821165 2.457697 18 C 6.371718 5.878899 5.296744 4.361469 2.818461 19 C 5.794066 4.924904 4.472261 3.852106 2.412324 20 C 4.845190 3.857248 3.147827 2.661542 1.475363 21 C 5.491014 4.794373 2.596848 1.472674 1.574180 22 C 6.620946 6.175805 3.877815 2.617460 2.674381 23 C 8.505670 8.401159 6.079050 4.784817 4.870529 24 C 8.805691 8.377625 6.027111 4.829429 4.734170 25 C 10.207645 9.648546 7.301637 6.183462 5.979926 26 C 11.287377 10.867200 8.477664 7.327539 7.201729 27 C 12.582123 12.060251 9.680671 8.578649 8.381633 28 C 12.898039 12.167775 9.859002 8.844919 8.526628 29 C 11.974355 11.100974 8.875787 7.931918 7.532281 30 C 10.607886 9.796109 7.549433 6.561439 6.196411 31 C 14.299083 13.507600 11.220269 10.243113 9.890416 32 H 1.080202 3.134259 4.461995 4.884994 5.445652 33 H 3.149835 1.080281 2.876446 4.058201 4.417623 34 H 5.159946 5.480465 4.171697 2.768436 2.226750 35 H 7.443066 6.928854 6.316724 5.341896 3.790606 36 H 5.964049 4.894542 2.761018 2.186142 2.209845 37 H 9.275508 9.323659 7.023603 5.725047 5.841747 38 H 11.207806 10.977161 8.574240 7.378777 7.371854 39 H 13.433108 12.999481 10.595730 9.473742 9.323057 40 H 12.410235 11.385748 9.264134 8.416715 7.935198 41 H 9.934268 8.985838 6.838257 5.935294 5.485118 42 H 4.143917 2.666087 1.087416 2.175393 2.895816 43 H 3.893056 3.176942 1.093744 2.118358 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745519 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363624 1.328674 0.000000 21 C 2.636846 3.726707 4.044284 3.615650 2.649895 22 C 3.096306 4.133884 4.643004 4.572927 3.880845 23 C 4.720898 5.567076 6.299792 6.603898 6.139706 24 C 4.842303 5.577512 5.999968 6.180750 5.786176 25 C 6.106148 6.669220 6.902849 7.108048 6.858658 26 C 7.185402 7.738165 8.085885 8.398490 8.166548 27 C 8.395145 8.845835 9.060533 9.374143 9.232083 28 C 8.671296 9.023163 9.011901 9.237214 9.179266 29 C 7.810992 8.135569 7.976580 8.089745 8.045858 30 C 6.495156 6.917353 6.853924 6.941720 6.802553 31 C 10.039934 10.321273 10.227027 10.456767 10.465216 32 H 5.615881 6.274289 6.965773 6.537965 5.694113 33 H 5.520106 6.125547 6.004394 4.883191 3.866509 34 H 1.082884 2.109481 3.402505 3.827952 3.433445 35 H 3.300603 2.195942 1.088186 2.160659 3.330570 36 H 3.478973 4.380938 4.358139 3.684002 2.728042 37 H 5.538261 6.326235 7.149080 7.560654 7.142145 38 H 7.237590 7.865335 8.396929 8.771678 8.476555 39 H 9.261876 9.714681 10.001596 10.371868 10.229782 40 H 8.306303 8.542821 8.202762 8.235083 8.266107 41 H 5.936926 6.332996 6.118701 6.072864 5.935507 42 H 4.305256 5.242188 5.253396 4.230483 2.932722 43 H 4.676236 5.872496 6.281185 5.509591 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096938 4.721639 3.025052 2.507420 1.400788 27 C 7.281524 5.973489 4.408037 3.778605 2.421870 28 C 7.448667 6.305939 5.209628 4.268497 2.793600 29 C 6.486127 5.516510 4.953223 3.763931 2.421399 30 C 5.124798 4.130414 3.771738 2.484810 1.400264 31 C 8.829765 7.726979 6.623922 5.706901 4.232016 32 H 6.321296 7.339921 9.052539 9.476324 10.909259 33 H 4.999072 6.449861 8.782968 8.594998 9.769462 34 H 2.969135 3.077007 4.280057 4.703051 6.054261 35 H 4.841391 5.243118 6.652489 6.263813 6.981001 36 H 1.085548 2.129267 4.483626 3.906542 4.937333 37 H 4.931064 3.482312 1.080016 2.211309 2.944223 38 H 6.291850 4.839872 2.725617 2.734130 2.161298 39 H 8.227169 6.869158 5.071900 4.655412 3.406643 40 H 6.949102 6.155189 5.896393 4.634514 3.406246 41 H 4.466441 3.729719 4.035390 2.673208 2.145416 42 H 2.752650 4.145292 6.481074 6.199361 7.341299 43 H 3.076891 4.101366 6.080547 6.111904 7.380189 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722482 2.455986 1.438417 2.456758 3.724438 32 H 11.926640 13.249831 13.639897 12.770305 11.392973 33 H 11.046714 12.169668 12.156934 11.016231 9.767034 34 H 6.987717 8.268373 8.716368 7.998857 6.666661 35 H 8.113774 8.972408 8.842385 7.824442 6.827590 36 H 6.255975 7.319336 7.302893 6.216876 4.927155 37 H 2.915004 4.248628 5.283827 5.309255 4.310812 38 H 1.084743 2.134020 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395477 2.149288 1.083499 42 H 8.599506 9.712803 9.737425 8.652873 7.386927 43 H 8.469156 9.681056 9.932987 9.029771 7.719461 31 32 33 34 35 31 C 0.000000 32 H 15.055152 0.000000 33 H 13.448042 4.165316 0.000000 34 H 10.114814 5.563422 6.090549 0.000000 35 H 9.972370 8.010208 6.995594 4.185516 0.000000 36 H 8.621958 6.890945 4.865860 3.979686 5.081197 37 H 6.626598 9.742621 9.760796 4.969226 7.443502 38 H 4.587934 11.772314 11.255423 6.879438 8.490061 39 H 2.672045 14.060917 13.148011 9.054540 9.897421 40 H 2.673183 13.251714 11.202823 8.614124 7.985079 41 H 4.603184 10.767584 8.885540 6.259222 6.130221 42 H 11.044867 5.193440 2.568808 4.792211 6.214298 43 H 11.292394 4.797422 3.536011 4.764028 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605453 2.255829 0.000000 39 H 8.318928 4.703379 2.462612 0.000000 40 H 6.540209 6.331040 4.957273 4.297940 0.000000 41 H 4.123386 4.781257 4.293427 4.957438 2.486198 42 H 2.492683 7.489863 8.827391 10.679852 8.921222 43 H 3.226472 6.963455 8.497898 10.548398 9.471191 41 42 43 41 H 0.000000 42 H 6.571045 0.000000 43 H 7.095840 1.782416 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): 0.3255891 0.0636696 0.0617264 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 2864.6333297861 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000070 -0.000047 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1355. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3141 2950. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1355. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2518 790. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 4 cycles NFock= 4 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 0.000001599 -0.000000357 0.000000137 2 9 -0.000000391 -0.000002168 0.000000452 3 9 -0.000001532 0.000001357 -0.000000158 4 8 0.000001033 0.000000813 -0.000000011 5 1 0.000001261 0.000000905 -0.000000351 6 7 -0.000000635 0.000002574 -0.000000259 7 7 0.000000664 0.000001633 -0.000000353 8 7 -0.000000001 0.000002306 -0.000000386 9 7 0.000000338 -0.000000117 -0.000000119 10 7 -0.000000164 -0.000002173 0.000000251 11 6 0.000000290 0.000001814 -0.000000349 12 6 -0.000000772 0.000002567 -0.000000389 13 6 -0.000000116 0.000002022 -0.000000406 14 6 0.000000377 0.000001056 -0.000000119 15 6 -0.000000372 0.000000061 0.000000032 16 6 -0.000000353 -0.000000744 0.000000079 17 6 -0.000001236 -0.000000900 0.000000105 18 6 -0.000001758 -0.000001500 0.000000427 19 6 -0.000002600 -0.000000036 0.000000100 20 6 -0.000001669 0.000000406 0.000000123 21 6 -0.000000003 0.000000501 0.000000016 22 6 0.000000448 0.000000169 -0.000000138 23 6 0.000001571 -0.000001000 -0.000000035 24 6 0.000000851 -0.000000875 0.000000033 25 6 0.000000594 -0.000001043 0.000000219 26 6 0.000001275 -0.000001489 0.000000251 27 6 0.000001136 -0.000001861 0.000000161 28 6 0.000000212 -0.000001656 0.000000158 29 6 -0.000000504 -0.000001048 0.000000122 30 6 -0.000000283 -0.000000729 0.000000132 31 6 -0.000000243 -0.000001710 0.000000643 32 1 0.000000692 0.000001742 -0.000000384 33 1 -0.000001421 0.000002871 -0.000000415 34 1 0.000000515 -0.000001000 0.000000127 35 1 -0.000002191 -0.000001850 0.000000338 36 1 -0.000000586 0.000001130 -0.000000176 37 1 0.000002318 -0.000001338 0.000000117 38 1 0.000002067 -0.000001633 0.000000171 39 1 0.000001635 -0.000002142 0.000000292 40 1 -0.000001221 -0.000000913 0.000000239 41 1 -0.000000806 -0.000000432 0.000000087 42 1 -0.000000617 0.000002333 -0.000000341 43 1 0.000000599 0.000002453 -0.000000421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002871 RMS 0.000001107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000083 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= 4.73D-11 DEPred=-2.28D-11 R=-2.08D+00 Trust test=-2.08D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-1.00171008D-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= 2.24700289D-03 Quartic linear search produced a step of -0.85610. Iteration 1 RMS(Cart)= 0.00003025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 -0.00000 -0.00000 0.00000 0.00000 3.24046 R3 2.53227 -0.00000 -0.00000 0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 -0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 -0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 0.00000 0.00000 -0.00000 0.00000 2.55942 R8 2.49502 -0.00000 -0.00000 0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 -0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 -0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60287 0.00000 -0.00000 -0.00000 -0.00000 2.60287 R15 2.18766 -0.00000 -0.00000 0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 -0.00000 0.00000 2.04129 R17 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 0.00000 -0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 -0.00000 -0.00000 0.00000 -0.00000 2.78295 R23 2.80658 0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 -0.00000 0.00000 2.54359 R27 2.04635 0.00000 0.00000 -0.00000 0.00000 2.04635 R28 2.75267 -0.00000 -0.00000 0.00000 -0.00000 2.75267 R29 2.53568 -0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 -0.00000 -0.00000 0.00000 0.00000 2.05637 R31 2.51083 0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 -0.00000 -0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 -0.00000 0.00000 2.05139 R34 2.58511 0.00000 -0.00000 0.00000 -0.00000 2.58511 R35 2.04093 -0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 0.00000 -0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 0.00000 -0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 0.00000 0.00000 -0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 -0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 -0.00000 0.00000 2.71821 R45 2.62076 0.00000 -0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 0.00000 0.00000 -0.00000 0.00000 2.04899 R47 2.04752 0.00000 0.00000 -0.00000 0.00000 2.04752 A1 1.55227 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 -0.00000 -0.00000 0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 -0.00000 0.00000 1.91066 A6 2.09573 -0.00000 -0.00000 -0.00000 -0.00000 2.09573 A7 2.27676 0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 0.00000 -0.00000 0.00000 -0.00000 1.95007 A9 2.00048 -0.00000 -0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 -0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 -0.00000 -0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 0.00000 0.00000 -0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90259 -0.00000 -0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 -0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 0.00000 -0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 0.00000 -0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 -0.00000 0.00000 1.97799 A22 2.01183 0.00000 -0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 0.00000 -0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11906 A25 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-0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.221261D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582893 5.331200 7.264145 2 9 0 -1.125996 7.964958 3.820251 3 9 0 3.877113 9.621361 3.832059 4 8 0 3.100055 5.639928 4.899416 5 1 0 3.275062 5.388970 3.970572 6 7 0 5.296548 7.400554 0.961285 7 7 0 4.416000 5.999743 2.488744 8 7 0 4.967713 7.072045 3.097024 9 7 0 2.037260 7.549110 8.475045 10 7 0 -0.334731 9.377321 15.478902 11 6 0 4.635366 6.244800 1.209149 12 6 0 5.483610 7.895698 2.170852 13 6 0 4.926135 7.189498 4.545743 14 6 0 3.519085 6.945277 5.055736 15 6 0 2.407039 8.020745 4.910701 16 6 0 1.047499 7.532803 4.565285 17 6 0 0.103323 8.392337 4.139282 18 6 0 0.339779 9.824209 4.264424 19 6 0 1.628887 10.191354 4.202005 20 6 0 2.656145 9.361247 4.347057 21 6 0 3.043514 7.598249 6.287088 22 6 0 2.260660 6.935963 7.350812 23 6 0 0.956794 5.544707 8.846191 24 6 0 1.298781 6.773328 9.341066 25 6 0 0.947368 7.316157 10.666788 26 6 0 0.338661 6.517191 11.643178 27 6 0 0.005214 7.042977 12.881098 28 6 0 0.283805 8.385920 13.160678 29 6 0 0.896942 9.192541 12.196432 30 6 0 1.225011 8.656940 10.959968 31 6 0 -0.058826 8.935574 14.445017 32 1 0 4.306253 5.565861 0.436127 33 1 0 5.967391 8.828035 2.423260 34 1 0 0.817136 6.480094 4.671927 35 1 0 -0.478062 10.459495 4.598634 36 1 0 3.666304 8.391676 6.688362 37 1 0 0.375609 4.764116 9.314524 38 1 0 0.129898 5.471847 11.442332 39 1 0 -0.464910 6.421822 13.635096 40 1 0 1.110992 10.231554 12.420697 41 1 0 1.699944 9.271300 10.204342 42 1 0 5.297163 8.175374 4.815666 43 1 0 5.570574 6.422119 4.984038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112256 0.000000 3 F 5.953834 5.270191 0.000000 4 O 2.826488 4.942657 4.194625 0.000000 5 H 3.703295 5.101727 4.277241 0.977936 0.000000 6 N 7.602598 7.052752 3.897194 4.840791 4.145924 7 N 5.592664 6.028988 3.900130 2.769931 1.967383 8 N 5.643797 6.201100 2.868571 2.964410 2.541830 9 N 2.567461 5.643246 5.407089 4.190422 5.146712 10 N 9.355780 11.770514 12.387419 11.734197 12.703512 11 C 6.842165 6.555157 4.342323 4.042415 3.195048 12 C 6.908970 6.812651 2.884156 4.267891 3.794781 13 C 4.692573 6.144588 2.742946 2.420913 2.509734 14 C 3.351291 4.913548 2.964287 1.379840 1.912909 15 C 3.667638 3.697909 2.426223 2.479655 2.926354 16 C 3.523854 2.337929 3.592549 2.812046 3.148292 17 C 4.617840 1.340022 3.980751 4.139318 4.371338 18 C 5.543536 2.408859 3.569429 5.052776 5.326686 19 C 5.744555 3.562577 2.348674 4.833859 5.081963 20 C 5.089455 4.065924 1.350424 3.788189 4.037795 21 C 2.868373 4.858453 3.288623 2.400802 3.209482 22 C 1.744174 4.999313 4.712315 2.897177 3.853339 23 C 1.714776 5.954468 7.091466 4.492179 5.400952 24 C 2.544417 6.146456 6.716268 4.925184 5.887643 25 C 3.990229 7.182955 7.785300 6.380155 7.346531 26 C 4.704319 8.089464 9.119764 7.339837 8.292419 27 C 6.080248 9.177616 10.174713 8.674897 9.634580 28 C 6.766687 9.455597 10.072800 9.149874 10.118665 29 C 6.301424 8.704002 8.889772 8.409590 9.369492 30 C 4.984751 7.548618 7.666215 7.024845 7.983358 31 C 8.200712 10.722248 11.340053 10.581036 11.550204 32 H 7.354834 6.835005 5.306939 4.623997 3.686048 33 H 7.408497 7.280977 2.642601 4.951463 4.633571 34 H 2.936994 2.589582 4.465020 2.443225 2.779182 35 H 6.136114 2.692288 4.500851 6.010126 6.339608 36 H 3.746817 5.601275 3.116895 3.330628 4.068869 37 H 2.446053 6.533547 8.118546 5.261448 6.111881 38 H 4.425859 8.117203 9.443323 7.187478 8.107165 39 H 6.780264 9.957383 11.188823 9.467441 10.414279 40 H 7.129249 9.171109 9.043698 9.033774 9.976895 41 H 4.917606 7.102752 6.743041 6.579469 7.510884 42 H 5.280168 6.503238 2.252755 3.356008 3.545015 43 H 4.721291 6.969849 3.798687 2.592768 2.713648 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191558 6.625311 6.143148 0.000000 10 N 15.696500 14.238036 13.665326 7.617264 0.000000 11 C 1.354387 1.321188 2.087788 7.825895 15.431798 12 C 1.320307 2.198975 1.342515 7.193074 14.599743 13 C 3.609721 2.430432 1.454067 4.890229 12.328716 14 C 4.486778 2.878878 2.439497 3.775195 11.375813 15 C 4.932726 3.739820 3.278187 3.614378 11.002021 16 C 5.573214 4.243712 4.211433 4.033128 11.154364 17 C 6.168701 5.200765 5.147015 4.821824 11.390745 18 C 6.430738 5.864739 5.509538 5.078075 11.243628 19 C 5.634054 5.317224 4.700940 5.040545 11.475489 20 C 4.720116 4.224941 3.485166 4.550511 11.526646 21 C 5.786141 4.343542 3.762439 2.408759 9.953245 22 C 7.089324 5.400158 5.043944 1.299907 8.874803 23 C 9.189634 7.251917 7.174480 2.307117 7.768515 24 C 9.305713 7.567682 7.248335 1.377382 6.864559 25 C 10.635754 8.980242 8.574619 2.458834 5.389677 26 C 11.809479 10.034745 9.735129 3.739941 4.831830 27 C 13.046380 11.337742 10.970659 4.878390 3.509033 28 C 13.225873 11.690126 11.177764 5.072475 2.596079 29 C 12.198208 10.808188 10.191512 4.224915 3.510808 30 C 10.868744 9.434233 8.851306 2.839345 4.834512 31 C 14.589289 13.099452 12.550530 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585209 16.197254 33 H 2.150605 3.226506 2.129980 7.328416 14.507523 34 H 5.889078 4.236608 4.478618 4.134635 11.247730 35 H 7.478874 6.949307 6.586814 5.461113 10.934893 36 H 6.036508 4.890826 4.041386 2.560457 9.708417 37 H 10.047042 8.027627 8.066676 3.349926 7.732128 38 H 11.843417 9.940628 9.777999 4.093634 5.635824 39 H 13.956282 12.175491 11.873801 5.844464 3.485906 40 H 12.524039 11.290482 10.572970 4.860210 3.488903 41 H 10.093035 8.809682 8.125824 2.463775 5.654390 42 H 3.931488 3.305206 2.068721 4.940671 12.118890 43 H 4.149092 2.781714 2.084867 5.093285 12.399517 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066077 3.617349 1.516419 0.000000 15 C 4.671286 4.121614 2.677687 1.553806 0.000000 16 C 5.078916 5.054115 3.893848 2.587367 1.485177 17 C 5.808356 5.750552 4.987137 3.821165 2.457697 18 C 6.371730 5.878878 5.296745 4.361470 2.818461 19 C 5.794082 4.924887 4.472263 3.852107 2.412325 20 C 4.845206 3.857235 3.147829 2.661542 1.475362 21 C 5.491018 4.794366 2.596849 1.472674 1.574180 22 C 6.620949 6.175798 3.877815 2.617460 2.674383 23 C 8.505671 8.401153 6.079051 4.784818 4.870529 24 C 8.805692 8.377618 6.027107 4.829428 4.734176 25 C 10.207647 9.648538 7.301631 6.183461 5.979935 26 C 11.287375 10.867186 8.477647 7.327533 7.201743 27 C 12.582122 12.060238 9.680655 8.578644 8.381648 28 C 12.898043 12.167767 9.858994 8.844918 8.526640 29 C 11.974363 11.100972 8.875788 7.931921 7.532289 30 C 10.607894 9.796108 7.549437 6.561443 6.196416 31 C 14.299087 13.507593 11.220260 10.243111 9.890429 32 H 1.080202 3.134259 4.461995 4.884998 5.445667 33 H 3.149835 1.080281 2.876447 4.058190 4.417599 34 H 5.159949 5.480447 4.171696 2.768436 2.226750 35 H 7.443078 6.928833 6.316726 5.341897 3.790606 36 H 5.964053 4.894537 2.761018 2.186141 2.209845 37 H 9.275508 9.323654 7.023606 5.725049 5.841746 38 H 11.207798 10.977141 8.574214 7.378767 7.371869 39 H 13.433105 12.999465 10.595708 9.473734 9.323074 40 H 12.410247 11.385752 9.264142 8.416721 7.935203 41 H 9.934279 8.985843 6.838271 5.935302 5.485117 42 H 4.143918 2.666088 1.087416 2.175393 2.895818 43 H 3.893051 3.176950 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745520 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636847 3.726710 4.044286 3.615651 2.649894 22 C 3.096311 4.133891 4.643010 4.572931 3.880845 23 C 4.720901 5.567082 6.299796 6.603900 6.139705 24 C 4.842317 5.577533 5.999988 6.180762 5.786181 25 C 6.106169 6.669251 6.902880 7.108069 6.858667 26 C 7.185436 7.738217 8.085937 8.398524 8.166564 27 C 8.395180 8.845889 9.060588 9.374180 9.232100 28 C 8.671322 9.023203 9.011944 9.237243 9.179279 29 C 7.811006 8.135590 7.976602 8.089761 8.045865 30 C 6.495165 6.917366 6.853938 6.941729 6.802558 31 C 10.039962 10.321317 10.227073 10.456799 10.465231 32 H 5.615896 6.274308 6.965796 6.537990 5.694137 33 H 5.520075 6.125508 6.004354 4.883153 3.866479 34 H 1.082884 2.109481 3.402504 3.827953 3.433445 35 H 3.300603 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380940 4.358141 3.684003 2.728039 37 H 5.538261 6.326235 7.149079 7.560653 7.142142 38 H 7.237632 7.865399 8.396991 8.771719 8.476573 39 H 9.261919 9.714747 10.001662 10.371912 10.229803 40 H 8.306310 8.542831 8.202773 8.235091 8.266111 41 H 5.936921 6.332988 6.118691 6.072858 5.935503 42 H 4.305257 5.242189 5.253398 4.230485 2.932724 43 H 4.676236 5.872495 6.281185 5.509592 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096934 4.721637 3.025054 2.507420 1.400788 27 C 7.281522 5.973488 4.408037 3.778605 2.421870 28 C 7.448668 6.305939 5.209626 4.268496 2.793599 29 C 6.486130 5.516512 4.953220 3.763931 2.421398 30 C 5.124801 4.130416 3.771736 2.484810 1.400264 31 C 8.829765 7.726979 6.623920 5.706901 4.232015 32 H 6.321302 7.339926 9.052542 9.476329 10.909265 33 H 4.999060 6.449849 8.782959 8.594985 9.769450 34 H 2.969137 3.077013 4.280062 4.703066 6.054281 35 H 4.841395 5.243126 6.652495 6.263838 6.981040 36 H 1.085548 2.129266 4.483626 3.906540 4.937330 37 H 4.931064 3.482313 1.080016 2.211308 2.944221 38 H 6.291842 4.839867 2.725622 2.734128 2.161297 39 H 8.227164 6.869155 5.071901 4.655411 3.406643 40 H 6.949108 6.155192 5.896389 4.634514 3.406246 41 H 4.466448 3.729723 4.035386 2.673208 2.145416 42 H 2.752652 4.145293 6.481076 6.199358 7.341294 43 H 3.076891 4.101364 6.080546 6.111895 7.380175 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722482 2.455986 1.438417 2.456757 3.724438 32 H 11.926643 13.249835 13.639906 12.770317 11.392983 33 H 11.046695 12.169649 12.156922 11.016225 9.767027 34 H 6.987750 8.268407 8.716393 7.998870 6.666670 35 H 8.113840 8.972479 8.842440 7.824471 6.827608 36 H 6.255965 7.319327 7.302890 6.216879 4.927159 37 H 2.915007 4.248629 5.283824 5.309249 4.310806 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395477 2.149288 1.083499 42 H 8.599490 9.712788 9.737418 8.652877 7.386933 43 H 8.469126 9.681026 9.932969 9.029768 7.719462 31 32 33 34 35 31 C 0.000000 32 H 15.055162 0.000000 33 H 13.448029 4.165316 0.000000 34 H 10.114840 5.563431 6.090522 0.000000 35 H 9.972430 8.010231 6.995554 4.185516 0.000000 36 H 8.621955 6.890951 4.865851 3.979688 5.081201 37 H 6.626595 9.742623 9.760788 4.969228 7.443501 38 H 4.587934 11.772312 11.255397 6.879480 8.490139 39 H 2.672045 14.060920 13.147989 9.054581 9.897506 40 H 2.673183 13.251729 11.202822 8.614130 7.985094 41 H 4.603184 10.767598 8.885540 6.259217 6.130211 42 H 11.044859 5.193441 2.568809 4.792211 6.214301 43 H 11.292375 4.797414 3.536026 4.764026 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557391 0.000000 38 H 6.605437 2.255842 0.000000 39 H 8.318916 4.703382 2.462613 0.000000 40 H 6.540217 6.331033 4.957273 4.297940 0.000000 41 H 4.123400 4.781250 4.293426 4.957438 2.486198 42 H 2.492685 7.489867 8.827366 10.679830 8.921233 43 H 3.226472 6.963458 8.497855 10.548359 9.471197 41 42 43 41 H 0.000000 42 H 6.571063 0.000000 43 H 7.095857 1.782416 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): 0.3255882 0.0636695 0.0617263 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 2864.6326150005 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-92193.chk" B after Tr= 0.000085 -0.000062 0.000041 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. B after Tr= -0.000059 0.000040 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2105. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2622 644. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2105. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3330 3251. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001582 -0.000000470 0.000000033 2 9 -0.000000455 -0.000002177 0.000000436 3 9 -0.000001633 0.000001353 -0.000000153 4 8 0.000001166 0.000000688 -0.000000131 5 1 0.000001188 0.000000917 -0.000000262 6 7 -0.000000555 0.000002515 -0.000000313 7 7 0.000000589 0.000001693 -0.000000323 8 7 -0.000000086 0.000002208 -0.000000363 9 7 0.000000156 -0.000000100 -0.000000018 10 7 -0.000000210 -0.000002148 0.000000309 11 6 0.000000283 0.000001923 -0.000000316 12 6 -0.000000761 0.000002544 -0.000000422 13 6 0.000000001 0.000001994 -0.000000384 14 6 0.000000257 0.000001058 -0.000000150 15 6 -0.000000419 0.000000126 -0.000000019 16 6 -0.000000325 -0.000000715 0.000000101 17 6 -0.000001144 -0.000001094 0.000000159 18 6 -0.000001783 -0.000001328 0.000000369 19 6 -0.000002406 -0.000000188 0.000000143 20 6 -0.000001660 0.000000509 0.000000050 21 6 -0.000000003 0.000000572 -0.000000026 22 6 0.000000475 0.000000107 -0.000000031 23 6 0.000001706 -0.000000936 0.000000057 24 6 0.000000861 -0.000000760 0.000000017 25 6 0.000000629 -0.000001030 0.000000169 26 6 0.000001284 -0.000001453 0.000000102 27 6 0.000001110 -0.000001934 0.000000185 28 6 0.000000194 -0.000001658 0.000000153 29 6 -0.000000470 -0.000000996 0.000000063 30 6 -0.000000235 -0.000000872 0.000000116 31 6 -0.000000198 -0.000001690 0.000000673 32 1 0.000000684 0.000001750 -0.000000353 33 1 -0.000001426 0.000002879 -0.000000400 34 1 0.000000511 -0.000000965 0.000000115 35 1 -0.000002237 -0.000001829 0.000000376 36 1 -0.000000567 0.000001118 -0.000000138 37 1 0.000002327 -0.000001349 0.000000099 38 1 0.000002050 -0.000001613 0.000000175 39 1 0.000001629 -0.000002140 0.000000314 40 1 -0.000001236 -0.000000909 0.000000251 41 1 -0.000000829 -0.000000441 0.000000106 42 1 -0.000000668 0.000002353 -0.000000328 43 1 0.000000624 0.000002483 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002879 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 0.000000342 RMS 0.000000061 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= -9.87D-11 DEPred=-3.22D-11 R= 3.06D+00 Trust test= 3.06D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-4.84592166D-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= 2.24700280D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 -0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60287 -0.00000 0.00000 -0.00000 -0.00000 2.60287 R15 2.18766 -0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 -0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 -0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 -0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 -0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 -0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 -0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 -0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55228 -0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 -0.00000 0.00000 -0.00000 -0.00000 2.09573 A7 2.27677 0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 -0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90258 -0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 -0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10532 -0.00000 0.00000 0.00000 0.00000 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-0.00599 D96 3.13684 0.00000 0.00000 -0.00000 -0.00000 3.13683 D97 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12769 -0.00000 0.00000 -0.00000 -0.00000 3.12769 D100 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14006 D103 3.13534 -0.00000 0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 0.00000 0.00000 -0.00000 -0.00000 -0.00337 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D108 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.968775D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582868 5.331208 7.264138 2 9 0 -1.125992 7.964972 3.820217 3 9 0 3.877121 9.621364 3.832068 4 8 0 3.100043 5.639931 4.899415 5 1 0 3.275058 5.388970 3.970574 6 7 0 5.296557 7.400545 0.961295 7 7 0 4.416015 5.999730 2.488754 8 7 0 4.967716 7.072039 3.097033 9 7 0 2.037245 7.549115 8.475042 10 7 0 -0.334696 9.377306 15.478921 11 6 0 4.635384 6.244786 1.209159 12 6 0 5.483610 7.895694 2.170861 13 6 0 4.926130 7.189496 4.545751 14 6 0 3.519077 6.945278 5.055737 15 6 0 2.407034 8.020750 4.910695 16 6 0 1.047495 7.532811 4.565268 17 6 0 0.103326 8.392347 4.139257 18 6 0 0.339783 9.824219 4.264402 19 6 0 1.628893 10.191362 4.201993 20 6 0 2.656147 9.361252 4.347054 21 6 0 3.043500 7.598252 6.287086 22 6 0 2.260641 6.935969 7.350808 23 6 0 0.956774 5.544714 8.846186 24 6 0 1.298767 6.773332 9.341064 25 6 0 0.947362 7.316158 10.666789 26 6 0 0.338685 6.517183 11.643189 27 6 0 0.005248 7.042964 12.881114 28 6 0 0.283818 8.385913 13.160687 29 6 0 0.896926 9.192543 12.196431 30 6 0 1.224985 8.656947 10.959963 31 6 0 -0.058801 8.935563 14.445032 32 1 0 4.306282 5.565841 0.436137 33 1 0 5.967381 8.828036 2.423268 34 1 0 0.817128 6.480102 4.671909 35 1 0 -0.478059 10.459507 4.598604 36 1 0 3.666290 8.391679 6.688362 37 1 0 0.375587 4.764124 9.314519 38 1 0 0.129941 5.471833 11.442349 39 1 0 -0.464852 6.421802 13.635121 40 1 0 1.110960 10.231561 12.420691 41 1 0 1.699897 9.271314 10.204328 42 1 0 5.297159 8.175371 4.815675 43 1 0 5.570565 6.422115 4.984051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112262 0.000000 3 F 5.953834 5.270192 0.000000 4 O 2.826490 4.942657 4.194626 0.000000 5 H 3.703297 5.101729 4.277245 0.977936 0.000000 6 N 7.602597 7.052741 3.897201 4.840788 4.145920 7 N 5.592668 6.028998 3.900145 2.769933 1.967384 8 N 5.643798 6.201097 2.868577 2.964409 2.541828 9 N 2.567461 5.643262 5.407085 4.190421 5.146712 10 N 9.355780 11.770566 12.387419 11.734196 12.703512 11 C 6.842167 6.555160 4.342338 4.042414 3.195046 12 C 6.908968 6.812636 2.884156 4.267888 3.794777 13 C 4.692574 6.144586 2.742945 2.420913 2.509733 14 C 3.351292 4.913548 2.964287 1.379840 1.912909 15 C 3.667639 3.697909 2.426223 2.479655 2.926356 16 C 3.523858 2.337929 3.592550 2.812046 3.148294 17 C 4.617846 1.340022 3.980751 4.139318 4.371341 18 C 5.543538 2.408858 3.569429 5.052776 5.326688 19 C 5.744558 3.562578 2.348675 4.833860 5.081967 20 C 5.089456 4.065923 1.350425 3.788189 4.037798 21 C 2.868373 4.858456 3.288620 2.400802 3.209483 22 C 1.744174 4.999320 4.712312 2.897177 3.853340 23 C 1.714776 5.954488 7.091466 4.492179 5.400953 24 C 2.544417 6.146480 6.716266 4.925184 5.887644 25 C 3.990229 7.182987 7.785298 6.380154 7.346531 26 C 4.704319 8.089516 9.119764 7.339834 8.292417 27 C 6.080248 9.177672 10.174713 8.674894 9.634578 28 C 6.766686 9.455641 10.072800 9.149872 10.118664 29 C 6.301423 8.704027 8.889770 8.409590 9.369493 30 C 4.984750 7.548635 7.666212 7.024846 7.983360 31 C 8.200712 10.722296 11.340053 10.581034 11.550204 32 H 7.354837 6.835015 5.306957 4.623998 3.686048 33 H 7.408493 7.280954 2.642588 4.951459 4.633566 34 H 2.937000 2.589582 4.465021 2.443225 2.779183 35 H 6.136118 2.692287 4.500850 6.010126 6.339610 36 H 3.746818 5.601277 3.116888 3.330628 4.068869 37 H 2.446053 6.533569 8.118546 5.261449 6.111884 38 H 4.425858 8.117266 9.443323 7.187472 8.107161 39 H 6.780264 9.957451 11.188824 9.467436 10.414276 40 H 7.129249 9.171125 9.043695 9.033775 9.976898 41 H 4.917606 7.102750 6.743036 6.579472 7.510887 42 H 5.280169 6.503236 2.252751 3.356008 3.545014 43 H 4.721292 6.969849 3.798686 2.592769 2.713647 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191556 6.625314 6.143147 0.000000 10 N 15.696499 14.238038 13.665321 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825897 15.431801 12 C 1.320307 2.198976 1.342515 7.193070 14.599737 13 C 3.609721 2.430431 1.454067 4.890226 12.328706 14 C 4.486776 2.878882 2.439497 3.775194 11.375812 15 C 4.932723 3.739829 3.278188 3.614382 11.002033 16 C 5.573208 4.243722 4.211432 4.033138 11.154390 17 C 6.168693 5.200776 5.147013 4.821837 11.390785 18 C 6.430733 5.864751 5.509538 5.078087 11.243669 19 C 5.634053 5.317238 4.700942 5.040553 11.475516 20 C 4.720117 4.224955 3.485169 4.550513 11.526659 21 C 5.786139 4.343547 3.762439 2.408758 9.953244 22 C 7.089322 5.400162 5.043944 1.299907 8.874803 23 C 9.189633 7.251920 7.174479 2.307117 7.768515 24 C 9.305711 7.567684 7.248334 1.377382 6.864559 25 C 10.635752 8.980244 8.574616 2.458834 5.389677 26 C 11.809475 10.034743 9.735122 3.739939 4.831830 27 C 13.046376 11.337741 10.970652 4.878388 3.509033 28 C 13.225871 11.690127 11.177759 5.072475 2.596079 29 C 12.198209 10.808193 10.191512 4.224916 3.510808 30 C 10.868744 9.434238 8.851307 2.839346 4.834512 31 C 14.589287 13.099453 12.550525 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585214 16.197262 33 H 2.150605 3.226506 2.129980 7.328409 14.507513 34 H 5.889071 4.236615 4.478616 4.134646 11.247755 35 H 7.478867 6.949319 6.586814 5.461127 10.934944 36 H 6.036507 4.890830 4.041387 2.560454 9.708412 37 H 10.047041 8.027631 8.066676 3.349926 7.732127 38 H 11.843410 9.940623 9.777988 4.093631 5.635824 39 H 13.956276 12.175488 11.873791 5.844462 3.485907 40 H 12.524042 11.290489 10.572972 4.860212 3.488903 41 H 10.093038 8.809691 8.125830 2.463778 5.654390 42 H 3.931489 3.305207 2.068721 4.940668 12.118880 43 H 4.149093 2.781709 2.084866 5.093279 12.399498 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066079 3.617346 1.516419 0.000000 15 C 4.671291 4.121607 2.677687 1.553807 0.000000 16 C 5.078920 5.054106 3.893848 2.587367 1.485177 17 C 5.808361 5.750540 4.987137 3.821165 2.457697 18 C 6.371738 5.878867 5.296744 4.361470 2.818461 19 C 5.794093 4.924879 4.472264 3.852108 2.412327 20 C 4.845217 3.857230 3.147829 2.661543 1.475362 21 C 5.491021 4.794363 2.596849 1.472674 1.574181 22 C 6.620951 6.175795 3.877815 2.617460 2.674384 23 C 8.505673 8.401150 6.079049 4.784818 4.870534 24 C 8.805694 8.377614 6.027103 4.829427 4.734182 25 C 10.207649 9.648533 7.301625 6.183459 5.979942 26 C 11.287374 10.867178 8.477634 7.327530 7.201754 27 C 12.582122 12.060229 9.680642 8.578640 8.381660 28 C 12.898046 12.167762 9.858985 8.844916 8.526650 29 C 11.974368 11.100970 8.875786 7.931922 7.532295 30 C 10.607899 9.796106 7.549436 6.561444 6.196420 31 C 14.299091 13.507588 11.220251 10.243110 9.890440 32 H 1.080202 3.134259 4.461994 4.885002 5.445676 33 H 3.149835 1.080281 2.876448 4.058184 4.417586 34 H 5.159951 5.480437 4.171696 2.768436 2.226750 35 H 7.443085 6.928822 6.316726 5.341898 3.790607 36 H 5.964056 4.894535 2.761019 2.186141 2.209845 37 H 9.275511 9.323652 7.023604 5.725049 5.841751 38 H 11.207795 10.977130 8.574197 7.378760 7.371882 39 H 13.433104 12.999455 10.595692 9.473729 9.323088 40 H 12.410253 11.385752 9.264143 8.416723 7.935208 41 H 9.934286 8.985845 6.838278 5.935306 5.485117 42 H 4.143919 2.666088 1.087416 2.175393 2.895817 43 H 3.893048 3.176954 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745521 2.359607 1.341824 0.000000 20 C 2.445112 2.738403 2.363622 1.328675 0.000000 21 C 2.636849 3.726712 4.044287 3.615653 2.649894 22 C 3.096316 4.133897 4.643014 4.572934 3.880845 23 C 4.720913 5.567097 6.299808 6.603909 6.139709 24 C 4.842331 5.577551 6.000004 6.180773 5.786186 25 C 6.106187 6.669276 6.902903 7.108084 6.858674 26 C 7.185463 7.738258 8.085975 8.398549 8.166576 27 C 8.395209 8.845932 9.060630 9.374208 9.232113 28 C 8.671344 9.023237 9.011977 9.237265 9.179290 29 C 7.811019 8.135610 7.976622 8.089774 8.045871 30 C 6.495175 6.917380 6.853950 6.941738 6.802561 31 C 10.039986 10.321354 10.227111 10.456825 10.465243 32 H 5.615905 6.274319 6.965810 6.538007 5.694151 33 H 5.520058 6.125487 6.004332 4.883134 3.866463 34 H 1.082884 2.109482 3.402504 3.827954 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478975 4.380942 4.358141 3.684003 2.728037 37 H 5.538273 6.326252 7.149092 7.560662 7.142146 38 H 7.237664 7.865447 8.397036 8.771748 8.476586 39 H 9.261952 9.714798 10.001712 10.371945 10.229819 40 H 8.306319 8.542843 8.202785 8.235099 8.266115 41 H 5.936920 6.332986 6.118687 6.072854 5.935501 42 H 4.305256 5.242187 5.253397 4.230485 2.932723 43 H 4.676236 5.872495 6.281185 5.509593 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612667 2.216477 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096932 4.721635 3.025055 2.507420 1.400788 27 C 7.281520 5.973487 4.408038 3.778604 2.421870 28 C 7.448667 6.305939 5.209626 4.268496 2.793599 29 C 6.486131 5.516512 4.953219 3.763931 2.421398 30 C 5.124803 4.130417 3.771734 2.484810 1.400264 31 C 8.829765 7.726979 6.623920 5.706901 4.232016 32 H 6.321307 7.339930 9.052546 9.476334 10.909271 33 H 4.999053 6.449843 8.782953 8.594978 9.769442 34 H 2.969139 3.077019 4.280075 4.703081 6.054299 35 H 4.841397 5.243131 6.652510 6.263858 6.981070 36 H 1.085548 2.129266 4.483625 3.906537 4.937326 37 H 4.931064 3.482313 1.080016 2.211308 2.944221 38 H 6.291838 4.839865 2.725624 2.734128 2.161297 39 H 8.227162 6.869154 5.071903 4.655411 3.406643 40 H 6.949110 6.155194 5.896388 4.634514 3.406246 41 H 4.466452 3.729725 4.035384 2.673208 2.145416 42 H 2.752653 4.145293 6.481074 6.199354 7.341288 43 H 3.076891 4.101363 6.080542 6.111888 7.380164 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926647 13.249840 13.639912 12.770324 11.392990 33 H 11.046683 12.169637 12.156912 11.016219 9.767023 34 H 6.987778 8.268435 8.716415 7.998883 6.666680 35 H 8.113888 8.972532 8.842483 7.824497 6.827625 36 H 6.255957 7.319320 7.302885 6.216878 4.927160 37 H 2.915009 4.248630 5.283823 5.309247 4.310803 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154839 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083499 42 H 8.599477 9.712774 9.737409 8.652875 7.386933 43 H 8.469104 9.681003 9.932954 9.029762 7.719459 31 32 33 34 35 31 C 0.000000 32 H 15.055169 0.000000 33 H 13.448019 4.165316 0.000000 34 H 10.114864 5.563437 6.090507 0.000000 35 H 9.972478 8.010244 6.995533 4.185516 0.000000 36 H 8.621951 6.890956 4.865846 3.979690 5.081204 37 H 6.626594 9.742627 9.760783 4.969243 7.443517 38 H 4.587935 11.772314 11.255382 6.879513 8.490194 39 H 2.672046 14.060923 13.147974 9.054615 9.897569 40 H 2.673183 13.251738 11.202819 8.614139 7.985110 41 H 4.603185 10.767606 8.885539 6.259218 6.130207 42 H 11.044850 5.193442 2.568809 4.792211 6.214302 43 H 11.292357 4.797410 3.536033 4.764027 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605426 2.255849 0.000000 39 H 8.318906 4.703385 2.462614 0.000000 40 H 6.540219 6.331030 4.957273 4.297940 0.000000 41 H 4.123406 4.781246 4.293426 4.957438 2.486198 42 H 2.492686 7.489865 8.827348 10.679813 8.921235 43 H 3.226472 6.963454 8.497826 10.548330 9.471196 41 42 43 41 H 0.000000 42 H 6.571071 0.000000 43 H 7.095865 1.782416 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): 0.3255871 0.0636695 0.0617262 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 2864.6317388740 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000040 0.000027 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 27. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1168 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1766. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1850 687. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 A.U. after 3 cycles NFock= 3 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 0.000001680 -0.000000314 -0.000000054 2 9 -0.000000730 -0.000002251 0.000000390 3 9 -0.000001935 0.000001330 -0.000000110 4 8 0.000001201 0.000000759 -0.000000321 5 1 0.000001178 0.000000905 -0.000000083 6 7 -0.000000442 0.000002448 -0.000000485 7 7 0.000000560 0.000001851 -0.000000239 8 7 -0.000000103 0.000002021 -0.000000438 9 7 0.000000282 -0.000000084 -0.000000122 10 7 -0.000000327 -0.000002090 0.000000350 11 6 0.000000230 0.000002035 -0.000000280 12 6 -0.000000807 0.000002520 -0.000000298 13 6 0.000000041 0.000002065 -0.000000262 14 6 0.000000169 0.000001052 -0.000000124 15 6 -0.000000590 0.000000302 -0.000000078 16 6 -0.000000165 -0.000000684 0.000000142 17 6 -0.000000775 -0.000001449 0.000000360 18 6 -0.000002031 -0.000001171 0.000000234 19 6 -0.000002012 -0.000000212 0.000000156 20 6 -0.000001433 0.000000305 0.000000047 21 6 -0.000000174 0.000000689 -0.000000117 22 6 0.000000656 -0.000000034 -0.000000071 23 6 0.000001749 -0.000001045 0.000000030 24 6 0.000000779 -0.000000729 0.000000120 25 6 0.000000653 -0.000000955 0.000000146 26 6 0.000001264 -0.000001521 0.000000264 27 6 0.000001062 -0.000001545 0.000000295 28 6 0.000000134 -0.000001553 0.000000299 29 6 -0.000000565 -0.000001207 0.000000427 30 6 -0.000000237 -0.000000754 0.000000207 31 6 0.000000076 -0.000001985 0.000000062 32 1 0.000000649 0.000001789 -0.000000332 33 1 -0.000001395 0.000002856 -0.000000411 34 1 0.000000540 -0.000000801 0.000000124 35 1 -0.000002316 -0.000001763 0.000000456 36 1 -0.000000638 0.000001009 -0.000000176 37 1 0.000002250 -0.000001368 0.000000103 38 1 0.000001976 -0.000001616 0.000000114 39 1 0.000001588 -0.000002096 0.000000197 40 1 -0.000001206 -0.000001014 0.000000204 41 1 -0.000000760 -0.000000468 0.000000109 42 1 -0.000000674 0.000002261 -0.000000360 43 1 0.000000600 0.000002513 -0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002856 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 0.000000330 RMS 0.000000080 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= 5.00D-12 DEPred=-8.97D-12 R=-5.58D-01 Trust test=-5.58D-01 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.35677779D-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= 2.24700274D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 -0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 0.00000 0.00000 0.00000 0.00000 2.49668 R11 2.53699 -0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 -0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60287 0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 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0.00000 2.58511 R35 2.04093 0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 -0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 -0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 -0.00000 0.00000 -0.00000 -0.00000 2.04899 R47 2.04752 0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 0.00000 0.00000 -0.00000 -0.00000 1.55227 A2 1.87132 0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 -0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27676 A8 1.95007 -0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 -0.00000 0.00000 0.00000 0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 -0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90259 A18 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 -0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 -0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01183 A23 1.99996 -0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 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-0.00599 D96 3.13683 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12769 0.00000 0.00000 0.00001 0.00001 3.12770 D100 -0.00897 0.00000 0.00000 0.00001 0.00001 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00337 -0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14152 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 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 0.000057 0.000004 NO Predicted change in Energy=-5.806035D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582941 5.331180 7.264160 2 9 0 -1.126002 7.964932 3.820292 3 9 0 3.877098 9.621359 3.832048 4 8 0 3.100073 5.639922 4.899418 5 1 0 3.275063 5.388971 3.970569 6 7 0 5.296539 7.400570 0.961274 7 7 0 4.415974 5.999766 2.488730 8 7 0 4.967707 7.072057 3.097012 9 7 0 2.037271 7.549106 8.475046 10 7 0 -0.334771 9.377345 15.478878 11 6 0 4.635338 6.244826 1.209135 12 6 0 5.483614 7.895705 2.170842 13 6 0 4.926140 7.189505 4.545732 14 6 0 3.519096 6.945274 5.055735 15 6 0 2.407044 8.020737 4.910709 16 6 0 1.047503 7.532788 4.565304 17 6 0 0.103319 8.392317 4.139311 18 6 0 0.339768 9.824191 4.264452 19 6 0 1.628874 10.191341 4.202020 20 6 0 2.656138 9.361240 4.347061 21 6 0 3.043530 7.598243 6.287091 22 6 0 2.260684 6.935953 7.350818 23 6 0 0.956834 5.544690 8.846204 24 6 0 1.298800 6.773320 9.341070 25 6 0 0.947373 7.316156 10.666785 26 6 0 0.338609 6.517210 11.643156 27 6 0 0.005152 7.043001 12.881071 28 6 0 0.283788 8.385933 13.160665 29 6 0 0.896981 9.192534 12.196439 30 6 0 1.225059 8.656928 10.959980 31 6 0 -0.058854 8.935594 14.444998 32 1 0 4.306211 5.565896 0.436111 33 1 0 5.967410 8.828034 2.423253 34 1 0 0.817146 6.480077 4.671949 35 1 0 -0.478072 10.459473 4.598671 36 1 0 3.666318 8.391673 6.688361 37 1 0 0.375664 4.764091 9.314541 38 1 0 0.129804 5.471876 11.442298 39 1 0 -0.465017 6.421862 13.635053 40 1 0 1.111065 10.231538 12.420714 41 1 0 1.700035 9.271273 10.204369 42 1 0 5.297164 8.175383 4.815655 43 1 0 5.570588 6.422128 4.984020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112264 0.000000 3 F 5.953839 5.270190 0.000000 4 O 2.826485 4.942660 4.194626 0.000000 5 H 3.703291 5.101718 4.277236 0.977935 0.000000 6 N 7.602603 7.052767 3.897186 4.840798 4.145933 7 N 5.592657 6.028966 3.900105 2.769927 1.967383 8 N 5.643795 6.201101 2.868562 2.964411 2.541835 9 N 2.567461 5.643220 5.407090 4.190423 5.146710 10 N 9.355782 11.770453 12.387414 11.734200 12.703511 11 C 6.842164 6.555146 4.342300 4.042417 3.195052 12 C 6.908975 6.812671 2.884160 4.267897 3.794790 13 C 4.692569 6.144589 2.742945 2.420913 2.509739 14 C 3.351289 4.913548 2.964289 1.379840 1.912908 15 C 3.667642 3.697909 2.426224 2.479656 2.926348 16 C 3.523861 2.337929 3.592549 2.812048 3.148283 17 C 4.617849 1.340022 3.980750 4.139320 4.371330 18 C 5.543544 2.408859 3.569429 5.052778 5.326679 19 C 5.744561 3.562577 2.348674 4.833859 5.081955 20 C 5.089460 4.065924 1.350424 3.788189 4.037789 21 C 2.868372 4.858451 3.288628 2.400803 3.209481 22 C 1.744174 4.999305 4.712319 2.897177 3.853337 23 C 1.714776 5.954457 7.091469 4.492178 5.400948 24 C 2.544417 6.146429 6.716270 4.925186 5.887642 25 C 3.990230 7.182915 7.785300 6.380157 7.346530 26 C 4.704320 8.089387 9.119762 7.339845 8.292423 27 C 6.080250 9.177537 10.174710 8.674904 9.634583 28 C 6.766689 9.455544 10.072798 9.149876 10.118664 29 C 6.301426 8.703981 8.889771 8.409589 9.369488 30 C 4.984752 7.548608 7.666215 7.024842 7.983353 31 C 8.200714 10.722190 11.340049 10.581038 11.550203 32 H 7.354831 6.834982 5.306911 4.623997 3.686049 33 H 7.408505 7.281013 2.642626 4.951471 4.633581 34 H 2.937000 2.589582 4.465019 2.443227 2.779174 35 H 6.136122 2.692289 4.500850 6.010128 6.339600 36 H 3.746815 5.601273 3.116903 3.330628 4.068869 37 H 2.446052 6.533540 8.118549 5.261445 6.111876 38 H 4.425860 8.117102 9.443322 7.187491 8.107173 39 H 6.780265 9.957283 11.188819 9.467450 10.414284 40 H 7.129251 9.171108 9.043697 9.033769 9.976888 41 H 4.917608 7.102777 6.743044 6.579462 7.510875 42 H 5.280163 6.503238 2.252758 3.356008 3.545018 43 H 4.721285 6.969850 3.798687 2.592768 2.713656 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191560 6.625304 6.143149 0.000000 10 N 15.696500 14.238032 13.665330 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825890 15.431792 12 C 1.320307 2.198975 1.342515 7.193079 14.599749 13 C 3.609721 2.430433 1.454067 4.890233 12.328727 14 C 4.486782 2.878869 2.439497 3.775196 11.375815 15 C 4.932730 3.739800 3.278183 3.614369 11.002006 16 C 5.573224 4.243691 4.211432 4.033111 11.154334 17 C 6.168713 5.200741 5.147014 4.821802 11.390697 18 C 6.430746 5.864713 5.509535 5.078054 11.243577 19 C 5.634057 5.317197 4.700934 5.040530 11.475452 20 C 4.720116 4.224917 3.485159 4.550504 11.526627 21 C 5.786143 4.343532 3.762437 2.408758 9.953244 22 C 7.089328 5.400150 5.043944 1.299906 8.874803 23 C 9.189638 7.251911 7.174479 2.307117 7.768517 24 C 9.305716 7.567676 7.248337 1.377382 6.864560 25 C 10.635757 8.980237 8.574622 2.458834 5.389678 26 C 11.809488 10.034748 9.735142 3.739945 4.831830 27 C 13.046387 11.337744 10.970671 4.878392 3.509032 28 C 13.225874 11.690121 11.177767 5.072475 2.596079 29 C 12.198204 10.808177 10.191506 4.224912 3.510808 30 C 10.868740 9.434220 8.851299 2.839340 4.834512 31 C 14.589289 13.099447 12.550533 6.477377 1.157662 32 H 2.150017 2.100842 3.128336 8.585201 16.197243 33 H 2.150605 3.226505 2.129979 7.328427 14.507535 34 H 5.889090 4.236592 4.478619 4.134619 11.247701 35 H 7.478882 6.949282 6.586811 5.461087 10.934827 36 H 6.036509 4.890818 4.041385 2.560460 9.708421 37 H 10.047045 8.027621 8.066675 3.349925 7.732133 38 H 11.843432 9.940639 9.778021 4.093642 5.635823 39 H 13.956292 12.175498 11.873818 5.844467 3.485905 40 H 12.524031 11.290466 10.572958 4.860205 3.488904 41 H 10.093026 8.809663 8.125808 2.463767 5.654390 42 H 3.931487 3.305205 2.068721 4.940675 12.118899 43 H 4.149089 2.781725 2.084867 5.093296 12.399540 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539606 0.000000 14 C 4.066074 3.617355 1.516418 0.000000 15 C 4.671274 4.121624 2.677685 1.553806 0.000000 16 C 5.078905 5.054131 3.893848 2.587367 1.485177 17 C 5.808343 5.750571 4.987138 3.821165 2.457697 18 C 6.371713 5.878895 5.296744 4.361470 2.818461 19 C 5.794063 4.924900 4.472261 3.852106 2.412324 20 C 4.845188 3.857245 3.147827 2.661542 1.475363 21 C 5.491013 4.794371 2.596848 1.472674 1.574180 22 C 6.620945 6.175804 3.877815 2.617459 2.674381 23 C 8.505668 8.401158 6.079051 4.784817 4.870527 24 C 8.805689 8.377624 6.027112 4.829428 4.734169 25 C 10.207643 9.648544 7.301638 6.183462 5.979924 26 C 11.287376 10.867201 8.477667 7.327540 7.201726 27 C 12.582122 12.060251 9.680675 8.578650 8.381630 28 C 12.898038 12.167773 9.859003 8.844919 8.526626 29 C 11.974353 11.100971 8.875785 7.931917 7.532281 30 C 10.607884 9.796106 7.549431 6.561438 6.196411 31 C 14.299082 13.507599 11.220270 10.243113 9.890414 32 H 1.080202 3.134259 4.461995 4.884993 5.445650 33 H 3.149834 1.080281 2.876446 4.058200 4.417620 34 H 5.159944 5.480462 4.171697 2.768436 2.226750 35 H 7.443061 6.928849 6.316724 5.341896 3.790606 36 H 5.964048 4.894541 2.761018 2.186141 2.209845 37 H 9.275506 9.323658 7.023604 5.725046 5.841745 38 H 11.207806 10.977164 8.574247 7.378779 7.371850 39 H 13.433108 12.999483 10.595735 9.473743 9.323053 40 H 12.410233 11.385744 9.264130 8.416713 7.935199 41 H 9.934265 8.985834 6.838252 5.935292 5.485120 42 H 4.143917 2.666087 1.087416 2.175393 2.895815 43 H 3.893056 3.176943 1.093744 2.118358 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346010 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745518 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363624 1.328674 0.000000 21 C 2.636846 3.726708 4.044285 3.615650 2.649895 22 C 3.096306 4.133885 4.643005 4.572927 3.880845 23 C 4.720895 5.567074 6.299790 6.603896 6.139704 24 C 4.842301 5.577511 5.999967 6.180748 5.786175 25 C 6.106147 6.669219 6.902847 7.108046 6.858656 26 C 7.185396 7.738157 8.085877 8.398483 8.166545 27 C 8.395139 8.845827 9.060525 9.374137 9.232079 28 C 8.671294 9.023161 9.011899 9.237211 9.179263 29 C 7.810994 8.135573 7.976584 8.089747 8.045858 30 C 6.495159 6.917358 6.853929 6.941723 6.802554 31 C 10.039932 10.321271 10.227025 10.456765 10.465213 32 H 5.615877 6.274284 6.965769 6.537961 5.694111 33 H 5.520103 6.125542 6.004390 4.883187 3.866506 34 H 1.082884 2.109481 3.402505 3.827951 3.433445 35 H 3.300602 2.195942 1.088185 2.160659 3.330570 36 H 3.478973 4.380939 4.358140 3.684003 2.728042 37 H 5.538258 6.326231 7.149077 7.560651 7.142143 38 H 7.237581 7.865323 8.396917 8.771669 8.476550 39 H 9.261869 9.714670 10.001584 10.371859 10.229777 40 H 8.306308 8.542829 8.202771 8.235088 8.266108 41 H 5.936933 6.333008 6.118714 6.072872 5.935510 42 H 4.305256 5.242188 5.253396 4.230483 2.932722 43 H 4.676236 5.872496 6.281185 5.509591 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540217 1.475023 0.000000 26 C 6.096939 4.721640 3.025052 2.507421 1.400788 27 C 7.281525 5.973490 4.408037 3.778605 2.421870 28 C 7.448667 6.305939 5.209628 4.268497 2.793600 29 C 6.486126 5.516510 4.953224 3.763932 2.421399 30 C 5.124797 4.130414 3.771739 2.484810 1.400264 31 C 8.829764 7.726979 6.623923 5.706902 4.232016 32 H 6.321294 7.339919 9.052537 9.476322 10.909257 33 H 4.999070 6.449859 8.782967 8.594996 9.769461 34 H 2.969135 3.077007 4.280054 4.703050 6.054259 35 H 4.841392 5.243119 6.652487 6.263812 6.980999 36 H 1.085548 2.129267 4.483626 3.906542 4.937333 37 H 4.931063 3.482312 1.080016 2.211309 2.944224 38 H 6.291852 4.839874 2.725617 2.734130 2.161298 39 H 8.227170 6.869159 5.071900 4.655412 3.406644 40 H 6.949100 6.155188 5.896394 4.634514 3.406246 41 H 4.466439 3.729718 4.035391 2.673208 2.145416 42 H 2.752650 4.145292 6.481075 6.199361 7.341299 43 H 3.076891 4.101367 6.080549 6.111906 7.380191 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425813 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722482 2.455986 1.438417 2.456758 3.724438 32 H 11.926639 13.249829 13.639895 12.770303 11.392971 33 H 11.046715 12.169668 12.156933 11.016228 9.767030 34 H 6.987711 8.268368 8.716367 7.998859 6.666664 35 H 8.113765 8.972399 8.842383 7.824448 6.827597 36 H 6.255977 7.319338 7.302893 6.216874 4.927152 37 H 2.915003 4.248629 5.283828 5.309257 4.310814 38 H 1.084743 2.134020 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406132 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599510 9.712807 9.737425 8.652871 7.386924 43 H 8.469163 9.681062 9.932990 9.029769 7.719458 31 32 33 34 35 31 C 0.000000 32 H 15.055151 0.000000 33 H 13.448040 4.165316 0.000000 34 H 10.114812 5.563418 6.090546 0.000000 35 H 9.972368 8.010203 6.995589 4.185516 0.000000 36 H 8.621959 6.890944 4.865859 3.979686 5.081198 37 H 6.626600 9.742618 9.760795 4.969223 7.443498 38 H 4.587934 11.772313 11.255426 6.879429 8.490045 39 H 2.672045 14.060916 13.148013 9.054533 9.897407 40 H 2.673183 13.251712 11.202819 8.614128 7.985090 41 H 4.603185 10.767582 8.885534 6.259228 6.130238 42 H 11.044867 5.193439 2.568807 4.792210 6.214298 43 H 11.292397 4.797422 3.536012 4.764027 7.282508 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605457 2.255827 0.000000 39 H 8.318931 4.703378 2.462612 0.000000 40 H 6.540206 6.331042 4.957273 4.297940 0.000000 41 H 4.123382 4.781259 4.293427 4.957438 2.486198 42 H 2.492683 7.489864 8.827398 10.679857 8.921218 43 H 3.226473 6.963457 8.497909 10.548407 9.471186 41 42 43 41 H 0.000000 42 H 6.571039 0.000000 43 H 7.095833 1.782416 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): 0.3255893 0.0636696 0.0617264 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 2864.6335353157 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000110 -0.000075 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2282. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1214 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2687. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 2488 1744. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001646 -0.000000409 0.000000123 2 9 -0.000000563 -0.000002193 0.000000393 3 9 -0.000001642 0.000001344 -0.000000105 4 8 0.000001005 0.000000863 0.000000119 5 1 0.000001293 0.000000906 -0.000000478 6 7 -0.000000766 0.000002503 -0.000000227 7 7 0.000000664 0.000001703 -0.000000502 8 7 0.000000012 0.000002342 -0.000000294 9 7 0.000000214 -0.000000254 -0.000000047 10 7 -0.000000147 -0.000002147 0.000000272 11 6 0.000000313 0.000001741 -0.000000370 12 6 -0.000000688 0.000002540 -0.000000378 13 6 -0.000000119 0.000002041 -0.000000457 14 6 0.000000412 0.000001080 -0.000000165 15 6 -0.000000547 0.000000111 -0.000000095 16 6 -0.000000290 -0.000000715 0.000000095 17 6 -0.000001016 -0.000001127 0.000000232 18 6 -0.000001735 -0.000001524 0.000000397 19 6 -0.000002319 0.000000004 0.000000082 20 6 -0.000001702 0.000000364 0.000000092 21 6 0.000000018 0.000000502 0.000000051 22 6 0.000000383 0.000000241 -0.000000097 23 6 0.000001551 -0.000000864 0.000000023 24 6 0.000000899 -0.000000770 0.000000092 25 6 0.000000612 -0.000001066 0.000000187 26 6 0.000001310 -0.000001418 0.000000149 27 6 0.000001134 -0.000001862 0.000000151 28 6 0.000000244 -0.000001618 0.000000130 29 6 -0.000000492 -0.000001080 0.000000066 30 6 -0.000000300 -0.000000820 0.000000130 31 6 -0.000000288 -0.000001742 0.000000641 32 1 0.000000715 0.000001758 -0.000000383 33 1 -0.000001402 0.000002897 -0.000000408 34 1 0.000000515 -0.000000919 0.000000103 35 1 -0.000002310 -0.000001756 0.000000386 36 1 -0.000000569 0.000001143 -0.000000167 37 1 0.000002301 -0.000001381 0.000000155 38 1 0.000002067 -0.000001657 0.000000178 39 1 0.000001622 -0.000002163 0.000000315 40 1 -0.000001212 -0.000000908 0.000000248 41 1 -0.000000812 -0.000000444 0.000000117 42 1 -0.000000621 0.000002316 -0.000000336 43 1 0.000000609 0.000002438 -0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002897 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 0.000000268 RMS 0.000000078 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= 8.23D-11 DEPred=-5.81D-11 R=-1.42D+00 Trust test=-1.42D+00 RLast= 2.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-9.89011966D-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: 0.58267 0.41733 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002488 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 -0.00000 0.00000 3.29601 R2 3.24046 0.00000 0.00000 -0.00000 0.00000 3.24046 R3 2.53227 -0.00000 -0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 -0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 -0.00000 0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 -0.00000 0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 -0.00000 0.00000 -0.00000 2.74779 R13 2.45647 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0.00000 0.01837 D91 0.00748 -0.00000 0.00000 -0.00000 0.00000 0.00748 D92 -3.12393 0.00000 0.00000 -0.00000 0.00000 -3.12393 D93 3.13491 0.00000 0.00000 0.00000 0.00000 3.13491 D94 -0.00544 0.00000 -0.00000 0.00000 0.00000 -0.00544 D95 -0.00599 0.00000 -0.00000 0.00000 -0.00000 -0.00599 D96 3.13684 -0.00000 -0.00000 -0.00000 -0.00000 3.13684 D97 -0.00384 0.00000 -0.00000 0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12770 -0.00000 -0.00000 0.00000 -0.00000 3.12769 D100 -0.00897 -0.00000 -0.00000 0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14007 D103 3.13534 -0.00000 -0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 0.00000 -0.00000 0.00000 -0.00000 -0.00336 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 -0.00000 0.00000 0.00091 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 0.000025 0.000004 NO Predicted change in Energy=-2.690168D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582905 5.331194 7.264150 2 9 0 -1.125998 7.964945 3.820251 3 9 0 3.877106 9.621363 3.832058 4 8 0 3.100060 5.639927 4.899416 5 1 0 3.275063 5.388971 3.970571 6 7 0 5.296549 7.400560 0.961285 7 7 0 4.415998 5.999749 2.488743 8 7 0 4.967713 7.072050 3.097023 9 7 0 2.037257 7.549111 8.475044 10 7 0 -0.334729 9.377326 15.478901 11 6 0 4.635365 6.244807 1.209147 12 6 0 5.483611 7.895703 2.170852 13 6 0 4.926134 7.189503 4.545742 14 6 0 3.519086 6.945277 5.055736 15 6 0 2.407037 8.020743 4.910701 16 6 0 1.047498 7.532796 4.565285 17 6 0 0.103320 8.392327 4.139282 18 6 0 0.339771 9.824200 4.264424 19 6 0 1.628878 10.191349 4.202005 20 6 0 2.656139 9.361245 4.347056 21 6 0 3.043513 7.598248 6.287088 22 6 0 2.260662 6.935961 7.350813 23 6 0 0.956804 5.544702 8.846196 24 6 0 1.298783 6.773326 9.341067 25 6 0 0.947368 7.316157 10.666788 26 6 0 0.338636 6.517200 11.643169 27 6 0 0.005191 7.042986 12.881090 28 6 0 0.283806 8.385924 13.160677 29 6 0 0.896966 9.192536 12.196440 30 6 0 1.225034 8.656934 10.959976 31 6 0 -0.058824 8.935579 14.445016 32 1 0 4.306253 5.565868 0.436125 33 1 0 5.967393 8.828039 2.423261 34 1 0 0.817138 6.480086 4.671928 35 1 0 -0.478071 10.459484 4.598633 36 1 0 3.666301 8.391677 6.688362 37 1 0 0.375627 4.764107 9.314532 38 1 0 0.129852 5.471861 11.442317 39 1 0 -0.464952 6.421838 13.635081 40 1 0 1.111035 10.231544 12.420711 41 1 0 1.699985 9.271288 10.204356 42 1 0 5.297159 8.175381 4.815665 43 1 0 5.570577 6.422126 4.984037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112264 0.000000 3 F 5.953836 5.270191 0.000000 4 O 2.826489 4.942658 4.194626 0.000000 5 H 3.703296 5.101723 4.277240 0.977936 0.000000 6 N 7.602601 7.052753 3.897194 4.840793 4.145926 7 N 5.592665 6.028982 3.900127 2.769931 1.967384 8 N 5.643798 6.201099 2.868570 2.964410 2.541831 9 N 2.567461 5.643243 5.407087 4.190423 5.146712 10 N 9.355781 11.770516 12.387416 11.734199 12.703512 11 C 6.842168 6.555154 4.342320 4.042416 3.195049 12 C 6.908973 6.812653 2.884158 4.267893 3.794783 13 C 4.692573 6.144587 2.742945 2.420913 2.509736 14 C 3.351291 4.913548 2.964288 1.379839 1.912908 15 C 3.667641 3.697909 2.426223 2.479655 2.926352 16 C 3.523860 2.337929 3.592550 2.812047 3.148288 17 C 4.617847 1.340022 3.980750 4.139318 4.371335 18 C 5.543541 2.408859 3.569429 5.052776 5.326683 19 C 5.744559 3.562577 2.348675 4.833860 5.081960 20 C 5.089458 4.065924 1.350424 3.788189 4.037793 21 C 2.868373 4.858454 3.288623 2.400802 3.209482 22 C 1.744174 4.999313 4.712315 2.897178 3.853339 23 C 1.714776 5.954474 7.091467 4.492180 5.400953 24 C 2.544417 6.146456 6.716267 4.925186 5.887644 25 C 3.990229 7.182954 7.785298 6.380157 7.346531 26 C 4.704320 8.089448 9.119762 7.339841 8.292422 27 C 6.080249 9.177603 10.174711 8.674900 9.634582 28 C 6.766688 9.455598 10.072798 9.149875 10.118665 29 C 6.301425 8.704016 8.889770 8.409589 9.369491 30 C 4.984752 7.548634 7.666213 7.024844 7.983356 31 C 8.200714 10.722249 11.340050 10.581037 11.550205 32 H 7.354837 6.835000 5.306935 4.623998 3.686049 33 H 7.408500 7.280982 2.642607 4.951465 4.633573 34 H 2.937000 2.589582 4.465020 2.443225 2.779178 35 H 6.136120 2.692288 4.500851 6.010127 6.339605 36 H 3.746816 5.601276 3.116895 3.330628 4.068869 37 H 2.446052 6.533557 8.118548 5.261448 6.111882 38 H 4.425859 8.117174 9.443322 7.187484 8.107170 39 H 6.780264 9.957361 11.188820 9.467446 10.414282 40 H 7.129250 9.171133 9.043696 9.033772 9.976892 41 H 4.917607 7.102782 6.743040 6.579466 7.510881 42 H 5.280167 6.503236 2.252754 3.356008 3.545016 43 H 4.721290 6.969849 3.798686 2.592769 2.713652 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191558 6.625310 6.143148 0.000000 10 N 15.696499 14.238035 13.665324 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825895 15.431798 12 C 1.320307 2.198975 1.342515 7.193075 14.599742 13 C 3.609721 2.430432 1.454067 4.890229 12.328715 14 C 4.486779 2.878877 2.439498 3.775195 11.375813 15 C 4.932727 3.739816 3.278186 3.614376 11.002020 16 C 5.573216 4.243708 4.211432 4.033125 11.154365 17 C 6.168703 5.200760 5.147014 4.821821 11.390745 18 C 6.430739 5.864734 5.509537 5.078071 11.243627 19 C 5.634055 5.317219 4.700938 5.040542 11.475486 20 C 4.720117 4.224937 3.485164 4.550508 11.526644 21 C 5.786142 4.343541 3.762439 2.408758 9.953244 22 C 7.089325 5.400157 5.043945 1.299907 8.874803 23 C 9.189637 7.251917 7.174481 2.307117 7.768516 24 C 9.305714 7.567682 7.248336 1.377382 6.864560 25 C 10.635755 8.980242 8.574620 2.458834 5.389678 26 C 11.809483 10.034748 9.735134 3.739943 4.831830 27 C 13.046382 11.337745 10.970663 4.878391 3.509033 28 C 13.225873 11.690125 11.177763 5.072475 2.596079 29 C 12.198205 10.808185 10.191507 4.224914 3.510808 30 C 10.868741 9.434229 8.851301 2.839343 4.834512 31 C 14.589288 13.099451 12.550529 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585209 16.197254 33 H 2.150605 3.226506 2.129979 7.328418 14.507522 34 H 5.889081 4.236605 4.478618 4.134633 11.247732 35 H 7.478874 6.949302 6.586813 5.461109 10.934891 36 H 6.036508 4.890825 4.041386 2.560457 9.708415 37 H 10.047044 8.027628 8.066677 3.349926 7.732131 38 H 11.843424 9.940635 9.778008 4.093638 5.635823 39 H 13.956285 12.175496 11.873807 5.844465 3.485906 40 H 12.524034 11.290477 10.572962 4.860208 3.488904 41 H 10.093030 8.809676 8.125815 2.463771 5.654390 42 H 3.931488 3.305206 2.068721 4.940671 12.118887 43 H 4.149092 2.781717 2.084867 5.093287 12.399517 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479923 2.539607 0.000000 14 C 4.066077 3.617351 1.516419 0.000000 15 C 4.671284 4.121616 2.677686 1.553807 0.000000 16 C 5.078914 5.054118 3.893848 2.587367 1.485177 17 C 5.808353 5.750555 4.987137 3.821165 2.457697 18 C 6.371727 5.878881 5.296744 4.361470 2.818461 19 C 5.794079 4.924890 4.472262 3.852107 2.412325 20 C 4.845204 3.857238 3.147828 2.661543 1.475362 21 C 5.491018 4.794368 2.596848 1.472674 1.574180 22 C 6.620949 6.175800 3.877815 2.617460 2.674382 23 C 8.505673 8.401155 6.079051 4.784818 4.870531 24 C 8.805693 8.377620 6.027108 4.829428 4.734176 25 C 10.207648 9.648539 7.301632 6.183461 5.979934 26 C 11.287378 10.867191 8.477653 7.327536 7.201739 27 C 12.582124 12.060241 9.680660 8.578646 8.381645 28 C 12.898043 12.167767 9.858993 8.844918 8.526639 29 C 11.974361 11.100968 8.875782 7.931919 7.532290 30 C 10.607892 9.796104 7.549430 6.561440 6.196418 31 C 14.299087 13.507592 11.220259 10.243111 9.890428 32 H 1.080202 3.134259 4.461995 4.884998 5.445665 33 H 3.149835 1.080281 2.876447 4.058192 4.417603 34 H 5.159948 5.480450 4.171696 2.768436 2.226750 35 H 7.443074 6.928835 6.316725 5.341897 3.790607 36 H 5.964053 4.894538 2.761018 2.186141 2.209845 37 H 9.275511 9.323656 7.023605 5.725048 5.841749 38 H 11.207803 10.977150 8.574227 7.378772 7.371864 39 H 13.433108 12.999471 10.595716 9.473738 9.323069 40 H 12.410243 11.385745 9.264131 8.416716 7.935206 41 H 9.934275 8.985836 6.838258 5.935296 5.485122 42 H 4.143918 2.666088 1.087416 2.175393 2.895816 43 H 3.893052 3.176948 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745519 2.359606 1.341824 0.000000 20 C 2.445112 2.738404 2.363623 1.328675 0.000000 21 C 2.636848 3.726710 4.044287 3.615652 2.649894 22 C 3.096311 4.133891 4.643010 4.572930 3.880845 23 C 4.720905 5.567086 6.299799 6.603902 6.139707 24 C 4.842317 5.577532 5.999987 6.180761 5.786180 25 C 6.106168 6.669250 6.902877 7.108066 6.858665 26 C 7.185428 7.738205 8.085922 8.398514 8.166558 27 C 8.395173 8.845878 9.060575 9.374170 9.232095 28 C 8.671321 9.023203 9.011942 9.237239 9.179277 29 C 7.811012 8.135601 7.976612 8.089766 8.045866 30 C 6.495173 6.917379 6.853949 6.941736 6.802560 31 C 10.039962 10.321317 10.227071 10.456796 10.465229 32 H 5.615893 6.274303 6.965791 6.537985 5.694133 33 H 5.520080 6.125514 6.004360 4.883160 3.866484 34 H 1.082884 2.109482 3.402504 3.827953 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478974 4.380941 4.358142 3.684003 2.728040 37 H 5.538267 6.326243 7.149086 7.560657 7.142145 38 H 7.237617 7.865377 8.396968 8.771703 8.476565 39 H 9.261908 9.714729 10.001643 10.371898 10.229796 40 H 8.306322 8.542849 8.202792 8.235102 8.266115 41 H 5.936936 6.333012 6.118716 6.072874 5.935510 42 H 4.305255 5.242187 5.253396 4.230484 2.932722 43 H 4.676236 5.872495 6.281185 5.509592 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096936 4.721638 3.025053 2.507420 1.400788 27 C 7.281523 5.973489 4.408038 3.778605 2.421870 28 C 7.448667 6.305939 5.209627 4.268497 2.793600 29 C 6.486128 5.516511 4.953222 3.763931 2.421399 30 C 5.124799 4.130415 3.771738 2.484810 1.400264 31 C 8.829764 7.726979 6.623922 5.706902 4.232016 32 H 6.321301 7.339926 9.052544 9.476330 10.909266 33 H 4.999062 6.449852 8.782961 8.594988 9.769451 34 H 2.969137 3.077013 4.280066 4.703067 6.054281 35 H 4.841395 5.243126 6.652499 6.263837 6.981037 36 H 1.085548 2.129266 4.483625 3.906540 4.937329 37 H 4.931064 3.482312 1.080016 2.211308 2.944222 38 H 6.291846 4.839871 2.725620 2.734129 2.161298 39 H 8.227166 6.869157 5.071901 4.655412 3.406643 40 H 6.949104 6.155190 5.896392 4.634514 3.406246 41 H 4.466443 3.729721 4.035389 2.673208 2.145416 42 H 2.752651 4.145293 6.481075 6.199358 7.341293 43 H 3.076891 4.101365 6.080546 6.111897 7.380177 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926645 13.249836 13.639905 12.770315 11.392982 33 H 11.046700 12.169653 12.156921 11.016220 9.767024 34 H 6.987743 8.268401 8.716394 7.998877 6.666678 35 H 8.113822 8.972463 8.842438 7.824484 6.827623 36 H 6.255968 7.319329 7.302888 6.216873 4.927153 37 H 2.915006 4.248629 5.283826 5.309253 4.310810 38 H 1.084743 2.134020 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395478 2.149288 1.083499 42 H 8.599496 9.712792 9.737416 8.652868 7.386924 43 H 8.469137 9.681035 9.932970 9.029759 7.719453 31 32 33 34 35 31 C 0.000000 32 H 15.055161 0.000000 33 H 13.448028 4.165316 0.000000 34 H 10.114841 5.563429 6.090527 0.000000 35 H 9.972428 8.010225 6.995560 4.185516 0.000000 36 H 8.621953 6.890951 4.865852 3.979688 5.081202 37 H 6.626598 9.742626 9.760789 4.969234 7.443509 38 H 4.587934 11.772316 11.255407 6.879466 8.490110 39 H 2.672045 14.060922 13.147995 9.054571 9.897482 40 H 2.673183 13.251726 11.202814 8.614142 7.985118 41 H 4.603185 10.767595 8.885532 6.259232 6.130243 42 H 11.044857 5.193441 2.568808 4.792210 6.214300 43 H 11.292375 4.797416 3.536023 4.764027 7.282509 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605445 2.255835 0.000000 39 H 8.318920 4.703381 2.462613 0.000000 40 H 6.540208 6.331038 4.957273 4.297940 0.000000 41 H 4.123388 4.781255 4.293427 4.957438 2.486198 42 H 2.492684 7.489865 8.827378 10.679838 8.921219 43 H 3.226472 6.963456 8.497875 10.548373 9.471182 41 42 43 41 H 0.000000 42 H 6.571047 0.000000 43 H 7.095839 1.782416 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): 0.3255880 0.0636695 0.0617263 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 2864.6324756907 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000048 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2889. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2563 834. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2889. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2541 896. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001563 -0.000000578 -0.000000073 2 9 -0.000000492 -0.000002199 0.000000431 3 9 -0.000001627 0.000001329 -0.000000176 4 8 0.000001071 0.000000709 -0.000000104 5 1 0.000001244 0.000000889 -0.000000288 6 7 -0.000000498 0.000002443 -0.000000325 7 7 0.000000494 0.000001666 -0.000000312 8 7 -0.000000087 0.000002135 -0.000000318 9 7 0.000000083 -0.000000181 0.000000235 10 7 -0.000000280 -0.000002087 0.000000380 11 6 0.000000296 0.000002016 -0.000000256 12 6 -0.000000797 0.000002582 -0.000000485 13 6 0.000000019 0.000002015 -0.000000365 14 6 0.000000362 0.000001076 -0.000000250 15 6 -0.000000357 0.000000119 0.000000008 16 6 -0.000000378 -0.000000720 0.000000090 17 6 -0.000001139 -0.000001133 0.000000207 18 6 -0.000001599 -0.000001248 0.000000324 19 6 -0.000002340 -0.000000402 0.000000171 20 6 -0.000001824 0.000000724 0.000000010 21 6 -0.000000083 0.000000651 -0.000000148 22 6 0.000000552 0.000000082 0.000000043 23 6 0.000001748 -0.000000804 0.000000128 24 6 0.000000882 -0.000000700 -0.000000044 25 6 0.000000632 -0.000001023 0.000000127 26 6 0.000001362 -0.000001425 0.000000073 27 6 0.000001089 -0.000001723 0.000000236 28 6 0.000000159 -0.000001574 0.000000285 29 6 -0.000000518 -0.000001115 0.000000238 30 6 -0.000000287 -0.000000928 0.000000110 31 6 -0.000000043 -0.000001902 0.000000249 32 1 0.000000665 0.000001782 -0.000000341 33 1 -0.000001400 0.000002890 -0.000000397 34 1 0.000000521 -0.000001017 0.000000130 35 1 -0.000002293 -0.000001803 0.000000433 36 1 -0.000000571 0.000001149 -0.000000136 37 1 0.000002312 -0.000001338 0.000000071 38 1 0.000002012 -0.000001604 0.000000166 39 1 0.000001594 -0.000002126 0.000000259 40 1 -0.000001212 -0.000000955 0.000000233 41 1 -0.000000801 -0.000000462 0.000000145 42 1 -0.000000633 0.000002337 -0.000000331 43 1 0.000000599 0.000002453 -0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002890 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 0.000000221 RMS 0.000000051 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= -3.59D-11 DEPred=-2.69D-11 R= 1.34D+00 Trust test= 1.34D+00 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-2.31075564D-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= 2.24700282D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 -0.00000 0.00000 -0.00000 -0.00000 2.53227 R4 2.55193 0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R9 2.55234 0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 -0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 -0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60288 -0.00000 0.00000 -0.00000 -0.00000 2.60287 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 0.00000 0.00000 -0.00000 -0.00000 2.04129 R17 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 0.00000 0.00000 0.00000 0.00000 2.06688 R21 2.93627 0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 0.00000 0.00000 0.00000 0.00000 2.78295 R23 2.80658 0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 -0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 0.00000 0.00000 0.00000 0.00000 2.79206 R33 2.05139 0.00000 0.00000 0.00000 0.00000 2.05139 R34 2.58511 -0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 -0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 -0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 -0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 -0.00000 0.00000 -0.00000 -0.00000 2.64315 R44 2.71821 -0.00000 0.00000 -0.00000 -0.00000 2.71821 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55227 A2 1.87132 -0.00000 0.00000 -0.00000 -0.00000 1.87132 A3 1.79418 0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 -0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 0.00000 0.00000 -0.00000 -0.00000 2.27676 A8 1.95007 -0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 -0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90259 A18 1.95965 0.00000 0.00000 -0.00000 -0.00000 1.95965 A19 1.87438 0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 -0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 0.00000 0.00000 0.00000 1.97799 A22 2.01182 -0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 -0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10532 0.00000 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3.13684 -0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12769 0.00000 0.00000 0.00000 0.00000 3.12770 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14007 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14002 0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 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 0.000015 0.000004 NO Predicted change in Energy=-5.377826D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582923 5.331188 7.264154 2 9 0 -1.126002 7.964936 3.820273 3 9 0 3.877097 9.621362 3.832046 4 8 0 3.100068 5.639926 4.899418 5 1 0 3.275067 5.388971 3.970572 6 7 0 5.296547 7.400562 0.961279 7 7 0 4.415990 5.999756 2.488739 8 7 0 4.967711 7.072054 3.097018 9 7 0 2.037262 7.549110 8.475044 10 7 0 -0.334746 9.377334 15.478891 11 6 0 4.635357 6.244812 1.209143 12 6 0 5.483613 7.895704 2.170846 13 6 0 4.926137 7.189508 4.545737 14 6 0 3.519091 6.945277 5.055735 15 6 0 2.407039 8.020740 4.910703 16 6 0 1.047499 7.532791 4.565293 17 6 0 0.103316 8.392320 4.139297 18 6 0 0.339766 9.824194 4.264442 19 6 0 1.628871 10.191344 4.202014 20 6 0 2.656135 9.361243 4.347056 21 6 0 3.043520 7.598248 6.287088 22 6 0 2.260672 6.935959 7.350815 23 6 0 0.956820 5.544697 8.846199 24 6 0 1.298791 6.773324 9.341068 25 6 0 0.947370 7.316157 10.666786 26 6 0 0.338615 6.517207 11.643159 27 6 0 0.005165 7.042996 12.881077 28 6 0 0.283799 8.385928 13.160671 29 6 0 0.896982 9.192532 12.196442 30 6 0 1.225054 8.656929 10.959981 31 6 0 -0.058836 8.935585 14.445008 32 1 0 4.306239 5.565875 0.436121 33 1 0 5.967400 8.828038 2.423254 34 1 0 0.817142 6.480079 4.671934 35 1 0 -0.478075 10.459475 4.598660 36 1 0 3.666307 8.391679 6.688360 37 1 0 0.375647 4.764099 9.314536 38 1 0 0.129814 5.471873 11.442301 39 1 0 -0.464997 6.421853 13.635061 40 1 0 1.111065 10.231536 12.420718 41 1 0 1.700023 9.271277 10.204368 42 1 0 5.297159 8.175387 4.815659 43 1 0 5.570583 6.422133 4.984031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112262 0.000000 3 F 5.953839 5.270189 0.000000 4 O 2.826487 4.942661 4.194627 0.000000 5 H 3.703293 5.101725 4.277238 0.977936 0.000000 6 N 7.602601 7.052766 3.897191 4.840795 4.145928 7 N 5.592660 6.028980 3.900117 2.769928 1.967382 8 N 5.643796 6.201103 2.868567 2.964410 2.541832 9 N 2.567461 5.643230 5.407093 4.190423 5.146711 10 N 9.355781 11.770485 12.387419 11.734198 12.703511 11 C 6.842165 6.555157 4.342311 4.042416 3.195049 12 C 6.908974 6.812666 2.884160 4.267895 3.794786 13 C 4.692571 6.144589 2.742947 2.420913 2.509737 14 C 3.351290 4.913549 2.964290 1.379840 1.912908 15 C 3.667641 3.697910 2.426224 2.479655 2.926350 16 C 3.523860 2.337929 3.592549 2.812048 3.148287 17 C 4.617846 1.340022 3.980750 4.139321 4.371336 18 C 5.543538 2.408859 3.569429 5.052778 5.326683 19 C 5.744557 3.562576 2.348675 4.833860 5.081959 20 C 5.089459 4.065924 1.350424 3.788190 4.037792 21 C 2.868373 4.858451 3.288628 2.400803 3.209481 22 C 1.744174 4.999308 4.712319 2.897177 3.853338 23 C 1.714776 5.954463 7.091470 4.492178 5.400950 24 C 2.544417 6.146441 6.716272 4.925185 5.887642 25 C 3.990229 7.182933 7.785303 6.380156 7.346530 26 C 4.704320 8.089411 9.119765 7.339843 8.292422 27 C 6.080249 9.177564 10.174714 8.674902 9.634582 28 C 6.766688 9.455570 10.072802 9.149875 10.118664 29 C 6.301425 8.704003 8.889775 8.409588 9.369488 30 C 4.984752 7.548625 7.666219 7.024842 7.983354 31 C 8.200714 10.722220 11.340054 10.581037 11.550203 32 H 7.354833 6.835000 5.306924 4.623997 3.686048 33 H 7.408503 7.281000 2.642617 4.951468 4.633576 34 H 2.937002 2.589582 4.465019 2.443227 2.779176 35 H 6.136115 2.692289 4.500851 6.010127 6.339604 36 H 3.746816 5.601273 3.116903 3.330629 4.068870 37 H 2.446052 6.533547 8.118550 5.261446 6.111878 38 H 4.425859 8.117127 9.443325 7.187487 8.107172 39 H 6.780264 9.957314 11.188822 9.467448 10.414283 40 H 7.129251 9.171129 9.043701 9.033769 9.976889 41 H 4.917608 7.102789 6.743048 6.579462 7.510877 42 H 5.280166 6.503237 2.252757 3.356008 3.545017 43 H 4.721288 6.969852 3.798688 2.592769 2.713654 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191561 6.625307 6.143149 0.000000 10 N 15.696501 14.238033 13.665326 7.617263 0.000000 11 C 1.354388 1.321188 2.087788 7.825893 15.431795 12 C 1.320307 2.198975 1.342515 7.193078 14.599746 13 C 3.609721 2.430433 1.454067 4.890231 12.328719 14 C 4.486781 2.878873 2.439497 3.775196 11.375814 15 C 4.932730 3.739809 3.278185 3.614374 11.002015 16 C 5.573222 4.243702 4.211433 4.033120 11.154352 17 C 6.168714 5.200756 5.147017 4.821810 11.390721 18 C 6.430751 5.864730 5.509540 5.078058 11.243599 19 C 5.634063 5.317213 4.700940 5.040533 11.475468 20 C 4.720120 4.224930 3.485164 4.550507 11.526637 21 C 5.786143 4.343537 3.762438 2.408759 9.953244 22 C 7.089327 5.400154 5.043944 1.299907 8.874803 23 C 9.189637 7.251913 7.174479 2.307116 7.768517 24 C 9.305715 7.567678 7.248336 1.377382 6.864560 25 C 10.635757 8.980239 8.574620 2.458834 5.389678 26 C 11.809486 10.034747 9.735138 3.739944 4.831830 27 C 13.046385 11.337744 10.970667 4.878391 3.509033 28 C 13.225874 11.690123 11.177764 5.072475 2.596079 29 C 12.198205 10.808180 10.191506 4.224912 3.510808 30 C 10.868741 9.434224 8.851299 2.839340 4.834512 31 C 14.589289 13.099448 12.550530 6.477377 1.157662 32 H 2.150017 2.100842 3.128337 8.585206 16.197249 33 H 2.150605 3.226506 2.129979 7.328424 14.507529 34 H 5.889084 4.236598 4.478618 4.134630 11.247722 35 H 7.478887 6.949298 6.586816 5.461090 10.934852 36 H 6.036510 4.890822 4.041386 2.560458 9.708417 37 H 10.047044 8.027623 8.066675 3.349925 7.732132 38 H 11.843428 9.940636 9.778016 4.093640 5.635823 39 H 13.956289 12.175496 11.873813 5.844466 3.485906 40 H 12.524034 11.290470 10.572958 4.860205 3.488904 41 H 10.093029 8.809668 8.125810 2.463767 5.654390 42 H 3.931488 3.305206 2.068721 4.940673 12.118892 43 H 4.149090 2.781721 2.084867 5.093290 12.399524 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.479923 2.539607 0.000000 14 C 4.066075 3.617353 1.516418 0.000000 15 C 4.671280 4.121621 2.677686 1.553806 0.000000 16 C 5.078912 5.054126 3.893849 2.587368 1.485178 17 C 5.808355 5.750567 4.987139 3.821166 2.457698 18 C 6.371729 5.878893 5.296745 4.361470 2.818461 19 C 5.794078 4.924900 4.472262 3.852106 2.412324 20 C 4.845200 3.857244 3.147828 2.661543 1.475363 21 C 5.491016 4.794370 2.596848 1.472674 1.574180 22 C 6.620947 6.175803 3.877815 2.617460 2.674382 23 C 8.505670 8.401156 6.079050 4.784817 4.870529 24 C 8.805691 8.377622 6.027109 4.829428 4.734173 25 C 10.207646 9.648542 7.301634 6.183461 5.979930 26 C 11.287377 10.867197 8.477661 7.327539 7.201733 27 C 12.582123 12.060247 9.680668 8.578648 8.381638 28 C 12.898041 12.167771 9.858996 8.844918 8.526634 29 C 11.974357 11.100970 8.875781 7.931917 7.532288 30 C 10.607888 9.796105 7.549427 6.561438 6.196417 31 C 14.299085 13.507596 11.220263 10.243112 9.890423 32 H 1.080202 3.134259 4.461995 4.884996 5.445659 33 H 3.149835 1.080281 2.876446 4.058196 4.417612 34 H 5.159945 5.480455 4.171697 2.768436 2.226751 35 H 7.443077 6.928848 6.316724 5.341895 3.790605 36 H 5.964052 4.894541 2.761018 2.186142 2.209845 37 H 9.275507 9.323657 7.023604 5.725047 5.841747 38 H 11.207804 10.977158 8.574239 7.378777 7.371856 39 H 13.433108 12.999478 10.595727 9.473741 9.323061 40 H 12.410238 11.385744 9.264126 8.416713 7.935206 41 H 9.934270 8.985834 6.838250 5.935293 5.485125 42 H 4.143918 2.666088 1.087416 2.175393 2.895815 43 H 3.893054 3.176946 1.093744 2.118358 3.545269 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456651 0.000000 19 C 2.745518 2.359605 1.341823 0.000000 20 C 2.445113 2.738404 2.363624 1.328674 0.000000 21 C 2.636847 3.726708 4.044282 3.615648 2.649895 22 C 3.096309 4.133886 4.643003 4.572926 3.880845 23 C 4.720900 5.567077 6.299790 6.603896 6.139706 24 C 4.842310 5.577520 5.999972 6.180752 5.786178 25 C 6.106159 6.669233 6.902858 7.108054 6.858662 26 C 7.185410 7.738175 8.085891 8.398493 8.166551 27 C 8.395155 8.845848 9.060543 9.374149 9.232087 28 C 8.671310 9.023181 9.011917 9.237223 9.179272 29 C 7.811008 8.135590 7.976598 8.089758 8.045865 30 C 6.495171 6.917372 6.853940 6.941730 6.802560 31 C 10.039950 10.321294 10.227044 10.456779 10.465223 32 H 5.615888 6.274302 6.965790 6.537982 5.694126 33 H 5.520092 6.125531 6.004379 4.883177 3.866497 34 H 1.082884 2.109482 3.402505 3.827952 3.433445 35 H 3.300602 2.195942 1.088185 2.160659 3.330569 36 H 3.478974 4.380938 4.358136 3.684000 2.728040 37 H 5.538263 6.326235 7.149077 7.560651 7.142144 38 H 7.237595 7.865341 8.396931 8.771679 8.476556 39 H 9.261886 9.714693 10.001604 10.371872 10.229786 40 H 8.306322 8.542845 8.202785 8.235098 8.266116 41 H 5.936943 6.333018 6.118720 6.072877 5.935515 42 H 4.305256 5.242188 5.253395 4.230482 2.932721 43 H 4.676237 5.872497 6.281185 5.509591 4.187853 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423183 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096938 4.721639 3.025052 2.507420 1.400788 27 C 7.281524 5.973489 4.408037 3.778605 2.421870 28 C 7.448667 6.305939 5.209628 4.268497 2.793600 29 C 6.486126 5.516509 4.953223 3.763931 2.421399 30 C 5.124797 4.130414 3.771739 2.484810 1.400264 31 C 8.829764 7.726979 6.623922 5.706902 4.232016 32 H 6.321299 7.339923 9.052539 9.476326 10.909261 33 H 4.999067 6.449856 8.782964 8.594993 9.769457 34 H 2.969138 3.077013 4.280063 4.703062 6.054274 35 H 4.841389 5.243115 6.652485 6.263816 6.981010 36 H 1.085548 2.129267 4.483626 3.906541 4.937331 37 H 4.931063 3.482312 1.080016 2.211308 2.944223 38 H 6.291850 4.839873 2.725617 2.734130 2.161298 39 H 8.227168 6.869158 5.071900 4.655412 3.406643 40 H 6.949101 6.155188 5.896393 4.634514 3.406246 41 H 4.466440 3.729718 4.035390 2.673208 2.145416 42 H 2.752651 4.145293 6.481075 6.199360 7.341296 43 H 3.076891 4.101365 6.080547 6.111900 7.380182 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788415 2.425814 1.398693 0.000000 30 C 2.414729 2.789896 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926641 13.249832 13.639901 12.770310 11.392977 33 H 11.046710 12.169662 12.156928 11.016224 9.767027 34 H 6.987728 8.268386 8.716385 7.998875 6.666678 35 H 8.113781 8.972419 8.842403 7.824464 6.827608 36 H 6.255974 7.319334 7.302890 6.216872 4.927151 37 H 2.915003 4.248628 5.283827 5.309256 4.310812 38 H 1.084743 2.134020 3.386476 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406064 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392411 3.873314 3.395477 2.149288 1.083499 42 H 8.599504 9.712800 9.737420 8.652867 7.386922 43 H 8.469151 9.681048 9.932977 9.029758 7.719450 31 32 33 34 35 31 C 0.000000 32 H 15.055156 0.000000 33 H 13.448035 4.165316 0.000000 34 H 10.114832 5.563423 6.090536 0.000000 35 H 9.972391 8.010225 6.995579 4.185516 0.000000 36 H 8.621955 6.890949 4.865857 3.979689 5.081194 37 H 6.626599 9.742620 9.760792 4.969231 7.443497 38 H 4.587934 11.772314 11.255419 6.879446 8.490061 39 H 2.672046 14.060918 13.148006 9.054552 9.897430 40 H 2.673183 13.251720 11.202816 8.614144 7.985106 41 H 4.603185 10.767590 8.885532 6.259240 6.130244 42 H 11.044861 5.193440 2.568808 4.792210 6.214297 43 H 11.292382 4.797419 3.536017 4.764028 7.282507 36 37 38 39 40 36 H 0.000000 37 H 5.557389 0.000000 38 H 6.605453 2.255828 0.000000 39 H 8.318927 4.703378 2.462612 0.000000 40 H 6.540204 6.331041 4.957273 4.297940 0.000000 41 H 4.123381 4.781258 4.293427 4.957438 2.486198 42 H 2.492684 7.489864 8.827392 10.679850 8.921214 43 H 3.226472 6.963455 8.497895 10.548391 9.471176 41 42 43 41 H 0.000000 42 H 6.571038 0.000000 43 H 7.095828 1.782417 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): 0.3255885 0.0636695 0.0617264 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 2864.6329115128 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= 0.000026 -0.000019 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2173. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2369 1516. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2173. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3330 3251. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001699 -0.000000245 0.000000039 2 9 -0.000000759 -0.000002235 0.000000345 3 9 -0.000001886 0.000001336 -0.000000061 4 8 0.000001113 0.000000839 -0.000000117 5 1 0.000001241 0.000000887 -0.000000274 6 7 -0.000000653 0.000002446 -0.000000364 7 7 0.000000672 0.000001783 -0.000000398 8 7 -0.000000023 0.000002209 -0.000000314 9 7 0.000000316 -0.000000230 -0.000000263 10 7 -0.000000198 -0.000002141 0.000000302 11 6 0.000000290 0.000001860 -0.000000384 12 6 -0.000000779 0.000002559 -0.000000304 13 6 -0.000000048 0.000002064 -0.000000356 14 6 0.000000285 0.000001135 -0.000000147 15 6 -0.000000741 0.000000209 -0.000000216 16 6 -0.000000165 -0.000000682 0.000000162 17 6 -0.000000703 -0.000001407 0.000000395 18 6 -0.000002141 -0.000001457 0.000000260 19 6 -0.000001955 0.000000139 0.000000079 20 6 -0.000001387 0.000000108 0.000000144 21 6 -0.000000121 0.000000561 0.000000079 22 6 0.000000527 0.000000121 -0.000000120 23 6 0.000001594 -0.000001017 -0.000000002 24 6 0.000000860 -0.000000717 0.000000171 25 6 0.000000620 -0.000000999 0.000000183 26 6 0.000001283 -0.000001479 0.000000247 27 6 0.000001117 -0.000001788 0.000000224 28 6 0.000000210 -0.000001625 0.000000144 29 6 -0.000000523 -0.000001088 0.000000171 30 6 -0.000000296 -0.000000751 0.000000186 31 6 -0.000000173 -0.000001786 0.000000497 32 1 0.000000707 0.000001771 -0.000000344 33 1 -0.000001423 0.000002867 -0.000000408 34 1 0.000000547 -0.000000720 0.000000102 35 1 -0.000002339 -0.000001722 0.000000429 36 1 -0.000000599 0.000001059 -0.000000184 37 1 0.000002247 -0.000001412 0.000000151 38 1 0.000002049 -0.000001660 0.000000161 39 1 0.000001640 -0.000002139 0.000000280 40 1 -0.000001238 -0.000000954 0.000000223 41 1 -0.000000818 -0.000000434 0.000000094 42 1 -0.000000657 0.000002260 -0.000000355 43 1 0.000000607 0.000002478 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002867 RMS 0.000001105 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 0.000000064 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 DE= -3.64D-12 DEPred=-5.38D-12 R= 6.76D-01 Trust test= 6.76D-01 RLast= 5.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03194 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-6.06991269D-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= 2.24700288D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29601 -0.00000 0.00000 -0.00000 -0.00000 3.29601 R2 3.24046 0.00000 0.00000 0.00000 0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 0.00000 0.00000 2.55193 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60752 -0.00000 0.00000 -0.00000 -0.00000 2.60752 R7 2.55942 -0.00000 0.00000 -0.00000 -0.00000 2.55942 R8 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 0.00000 0.00000 0.00000 0.00000 2.55234 R10 2.49668 -0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 -0.00000 0.00000 0.00000 0.00000 2.53699 R12 2.74779 0.00000 0.00000 -0.00000 -0.00000 2.74779 R13 2.45647 -0.00000 0.00000 0.00000 0.00000 2.45647 R14 2.60287 0.00000 0.00000 0.00000 0.00000 2.60288 R15 2.18766 -0.00000 0.00000 -0.00000 -0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R18 2.86562 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05492 -0.00000 0.00000 -0.00000 -0.00000 2.05492 R20 2.06688 0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 -0.00000 0.00000 0.00000 0.00000 2.93627 R22 2.78295 0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 0.00000 -0.00000 -0.00000 2.80658 R24 2.78803 -0.00000 0.00000 -0.00000 -0.00000 2.78803 R25 2.97477 0.00000 0.00000 0.00000 0.00000 2.97477 R26 2.54359 -0.00000 0.00000 0.00000 0.00000 2.54359 R27 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 R28 2.75267 -0.00000 0.00000 -0.00000 -0.00000 2.75267 R29 2.53568 0.00000 0.00000 0.00000 0.00000 2.53568 R30 2.05637 0.00000 0.00000 0.00000 0.00000 2.05637 R31 2.51083 0.00000 0.00000 0.00000 0.00000 2.51083 R32 2.79206 -0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 -0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 0.00000 0.00000 0.00000 0.00000 2.58511 R35 2.04093 0.00000 0.00000 0.00000 0.00000 2.04093 R36 2.78739 0.00000 0.00000 0.00000 0.00000 2.78739 R37 2.64711 0.00000 0.00000 0.00000 0.00000 2.64711 R38 2.64612 0.00000 0.00000 0.00000 0.00000 2.64612 R39 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R41 2.64513 0.00000 0.00000 -0.00000 -0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.55227 0.00000 0.00000 0.00000 0.00000 1.55228 A2 1.87132 -0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 0.00000 0.00000 0.00000 0.00000 1.79418 A4 1.79374 0.00000 0.00000 0.00000 0.00000 1.79374 A5 1.91066 -0.00000 0.00000 -0.00000 -0.00000 1.91066 A6 2.09573 0.00000 0.00000 -0.00000 -0.00000 2.09573 A7 2.27676 0.00000 0.00000 0.00000 0.00000 2.27677 A8 1.95007 0.00000 0.00000 0.00000 0.00000 1.95007 A9 2.00048 -0.00000 0.00000 -0.00000 -0.00000 2.00048 A10 2.15810 0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 0.00000 0.00000 0.00000 0.00000 2.12460 A12 1.92569 -0.00000 0.00000 -0.00000 -0.00000 1.92569 A13 2.21575 0.00000 0.00000 -0.00000 -0.00000 2.21575 A14 2.14170 0.00000 0.00000 0.00000 0.00000 2.14170 A15 1.92687 0.00000 0.00000 0.00000 0.00000 1.92687 A16 1.88682 -0.00000 0.00000 0.00000 0.00000 1.88682 A17 1.90259 -0.00000 0.00000 -0.00000 -0.00000 1.90258 A18 1.95965 -0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 0.00000 0.00000 -0.00000 -0.00000 1.87438 A20 1.91302 0.00000 0.00000 -0.00000 -0.00000 1.91302 A21 1.97799 0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 0.00000 0.00000 -0.00000 -0.00000 2.01182 A23 1.99996 0.00000 0.00000 -0.00000 -0.00000 1.99996 A24 2.11906 -0.00000 0.00000 0.00000 0.00000 2.11906 A25 2.10532 -0.00000 0.00000 0.00000 0.00000 2.10532 A26 2.03695 0.00000 0.00000 -0.00000 -0.00000 2.03695 A27 2.14564 -0.00000 0.00000 -0.00000 -0.00000 2.14564 A28 1.94359 0.00000 0.00000 0.00000 0.00000 1.94359 A29 2.07749 0.00000 0.00000 0.00000 0.00000 2.07750 A30 2.10555 -0.00000 0.00000 -0.00000 -0.00000 2.10555 A31 2.10126 0.00000 0.00000 0.00000 0.00000 2.10126 A32 2.08428 -0.00000 0.00000 0.00000 0.00000 2.08428 A33 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11204 0.00000 0.00000 -0.00000 -0.00000 2.11204 A35 2.07474 -0.00000 0.00000 -0.00000 -0.00000 2.07474 A36 2.07906 0.00000 0.00000 0.00000 0.00000 2.07906 A37 2.00525 0.00000 0.00000 0.00000 0.00000 2.00525 A38 2.06947 0.00000 0.00000 -0.00000 -0.00000 2.06947 A39 2.18534 -0.00000 0.00000 -0.00000 -0.00000 2.18534 A40 2.17335 -0.00000 0.00000 -0.00000 -0.00000 2.17335 A41 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 A42 2.13774 -0.00000 0.00000 -0.00000 -0.00000 2.13774 A43 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 A44 2.18258 0.00000 0.00000 0.00000 0.00000 2.18258 A45 2.03519 -0.00000 0.00000 -0.00000 -0.00000 2.03519 A46 2.13597 0.00000 0.00000 0.00000 0.00000 2.13598 A47 1.93799 -0.00000 0.00000 -0.00000 -0.00000 1.93799 A48 1.94494 -0.00000 0.00000 -0.00000 -0.00000 1.94494 A49 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A50 2.19265 0.00000 0.00000 0.00000 0.00000 2.19265 A51 2.09703 -0.00000 0.00000 -0.00000 -0.00000 2.09703 A52 1.93297 -0.00000 0.00000 -0.00000 -0.00000 1.93297 A53 2.10199 0.00000 0.00000 0.00000 0.00000 2.10199 A54 2.24822 0.00000 0.00000 -0.00000 -0.00000 2.24822 A55 1.99592 -0.00000 0.00000 0.00000 0.00000 1.99592 A56 2.07780 0.00000 0.00000 0.00000 0.00000 2.07780 A57 2.20944 0.00000 0.00000 -0.00000 -0.00000 2.20944 A58 2.11776 -0.00000 0.00000 -0.00000 -0.00000 2.11776 A59 2.08670 0.00000 0.00000 0.00000 0.00000 2.08670 A60 2.07872 -0.00000 0.00000 0.00000 0.00000 2.07872 A61 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A62 2.09928 0.00000 0.00000 -0.00000 -0.00000 2.09928 A63 2.07689 -0.00000 0.00000 0.00000 0.00000 2.07689 A64 2.08816 0.00000 0.00000 -0.00000 -0.00000 2.08816 A65 2.10397 -0.00000 0.00000 0.00000 0.00000 2.10397 A66 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A67 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A68 2.09157 -0.00000 0.00000 -0.00000 -0.00000 2.09157 A69 2.09393 -0.00000 0.00000 -0.00000 -0.00000 2.09393 A70 2.08934 0.00000 0.00000 -0.00000 -0.00000 2.08934 A71 2.09044 -0.00000 0.00000 0.00000 0.00000 2.09044 A72 2.10341 -0.00000 0.00000 0.00000 0.00000 2.10341 A73 2.10547 -0.00000 0.00000 -0.00000 -0.00000 2.10547 A74 2.07581 0.00000 0.00000 0.00000 0.00000 2.07582 A75 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A76 3.14101 0.00000 0.00000 0.00000 0.00000 3.14101 A77 3.14170 0.00000 0.00000 0.00000 0.00000 3.14171 D1 0.01086 -0.00000 0.00000 0.00000 0.00000 0.01086 D2 3.14041 -0.00000 0.00000 -0.00000 -0.00000 3.14040 D3 -0.01220 0.00000 0.00000 -0.00000 -0.00000 -0.01220 D4 3.12469 0.00000 0.00000 -0.00000 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2.27400 -0.00000 0.00000 -0.00003 -0.00003 2.27397 D24 0.12420 -0.00000 0.00000 -0.00003 -0.00003 0.12417 D25 -1.95420 -0.00000 0.00000 -0.00003 -0.00003 -1.95423 D26 -0.00626 0.00000 0.00000 0.00000 0.00000 -0.00626 D27 -3.13653 0.00000 0.00000 0.00001 0.00001 -3.13653 D28 -0.00356 -0.00000 0.00000 -0.00000 -0.00000 -0.00356 D29 -3.13754 -0.00000 0.00000 -0.00000 -0.00000 -3.13754 D30 1.19151 -0.00000 0.00000 -0.00000 -0.00000 1.19150 D31 -1.32025 -0.00000 0.00000 -0.00000 -0.00000 -1.32025 D32 -2.62308 -0.00000 0.00000 -0.00000 -0.00000 -2.62308 D33 -2.98486 -0.00000 0.00000 -0.00000 -0.00000 -2.98486 D34 0.78657 -0.00000 0.00000 0.00000 0.00000 0.78657 D35 -0.51626 -0.00000 0.00000 -0.00000 -0.00000 -0.51626 D36 -0.88075 -0.00000 0.00000 -0.00000 -0.00000 -0.88075 D37 2.89068 -0.00000 0.00000 0.00000 0.00000 2.89068 D38 1.58785 -0.00000 0.00000 -0.00000 -0.00000 1.58785 D39 -0.04509 -0.00000 0.00000 -0.00000 -0.00000 -0.04510 D40 -2.56302 -0.00000 0.00000 -0.00000 -0.00000 -2.56303 D41 2.45540 -0.00000 0.00000 -0.00000 -0.00000 2.45539 D42 -0.06253 -0.00000 0.00000 -0.00000 -0.00000 -0.06254 D43 0.07342 0.00000 0.00000 0.00000 0.00000 0.07343 D44 2.66169 0.00000 0.00000 0.00000 0.00000 2.66170 D45 -2.38733 0.00000 0.00000 0.00000 0.00000 -2.38733 D46 0.20094 -0.00000 0.00000 0.00000 0.00000 0.20094 D47 -2.88944 0.00000 0.00000 0.00001 0.00001 -2.88943 D48 0.26670 0.00000 0.00000 0.00001 0.00001 0.26671 D49 -0.30208 0.00000 0.00000 0.00001 0.00001 -0.30208 D50 2.85406 0.00000 0.00000 0.00000 0.00000 2.85406 D51 2.27138 0.00000 0.00000 0.00001 0.00001 2.27139 D52 -0.85566 -0.00000 0.00000 0.00001 0.00001 -0.85566 D53 0.10089 0.00000 0.00000 -0.00001 -0.00001 0.10088 D54 3.08463 0.00000 0.00000 -0.00001 -0.00001 3.08462 D55 -2.44611 -0.00000 0.00000 -0.00001 -0.00001 -2.44612 D56 0.53763 -0.00000 0.00000 -0.00001 -0.00001 0.53763 D57 1.27400 -0.00000 0.00000 -0.00001 -0.00001 1.27399 D58 -2.02544 -0.00000 0.00000 -0.00001 -0.00001 -2.02545 D59 -0.19238 0.00000 0.00000 -0.00000 -0.00000 -0.19238 D60 -2.54930 -0.00000 0.00000 -0.00000 -0.00000 -2.54931 D61 2.32753 0.00000 0.00000 0.00000 0.00000 2.32753 D62 -0.02939 0.00000 0.00000 -0.00000 -0.00000 -0.02939 D63 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D64 -0.20508 0.00000 0.00000 -0.00000 -0.00000 -0.20508 D65 -0.01840 -0.00000 0.00000 -0.00000 -0.00000 -0.01840 D66 2.92186 0.00000 0.00000 0.00000 0.00000 2.92186 D67 -2.82269 0.00000 0.00000 -0.00000 -0.00000 -2.82269 D68 0.53623 0.00000 0.00000 -0.00000 -0.00000 0.53623 D69 0.51590 -0.00000 0.00000 -0.00000 -0.00000 0.51590 D70 -2.40836 -0.00000 0.00000 -0.00000 -0.00000 -2.40836 D71 -0.28212 0.00000 0.00000 0.00000 0.00000 -0.28212 D72 2.62557 0.00000 0.00000 0.00000 0.00000 2.62557 D73 2.72193 0.00000 0.00000 0.00001 0.00001 2.72193 D74 -0.25477 0.00000 0.00000 0.00000 0.00000 -0.25477 D75 -0.14303 -0.00000 0.00000 -0.00001 -0.00001 -0.14304 D76 2.98587 -0.00000 0.00000 -0.00002 -0.00002 2.98585 D77 1.17347 0.00000 0.00000 -0.00001 -0.00001 1.17346 D78 -1.98082 -0.00000 0.00000 -0.00002 -0.00002 -1.98084 D79 -2.75549 0.00000 0.00000 -0.00001 -0.00001 -2.75551 D80 0.37340 -0.00000 0.00000 -0.00002 -0.00002 0.37338 D81 0.01167 0.00000 0.00000 0.00000 0.00000 0.01167 D82 -3.13821 0.00000 0.00000 0.00000 0.00000 -3.13821 D83 -3.12472 -0.00000 0.00000 0.00000 0.00000 -3.12471 D84 0.00859 0.00000 0.00000 0.00000 0.00000 0.00859 D85 -3.00738 0.00000 0.00000 0.00005 0.00005 -3.00733 D86 0.13492 0.00000 0.00000 0.00005 0.00005 0.13497 D87 0.14285 0.00000 0.00000 0.00005 0.00005 0.14290 D88 -2.99804 0.00000 0.00000 0.00005 0.00005 -2.99799 D89 -3.13341 -0.00000 0.00000 -0.00000 -0.00000 -3.13341 D90 0.01836 -0.00000 0.00000 0.00000 0.00000 0.01837 D91 0.00748 -0.00000 0.00000 0.00000 0.00000 0.00748 D92 -3.12393 0.00000 0.00000 0.00001 0.00001 -3.12392 D93 3.13491 0.00000 0.00000 0.00000 0.00000 3.13491 D94 -0.00544 0.00000 0.00000 0.00000 0.00000 -0.00544 D95 -0.00599 0.00000 0.00000 -0.00000 -0.00000 -0.00599 D96 3.13684 0.00000 0.00000 -0.00000 -0.00000 3.13684 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D99 3.12770 -0.00000 0.00000 -0.00001 -0.00001 3.12769 D100 -0.00897 -0.00000 0.00000 -0.00000 -0.00000 -0.00897 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14007 0.00000 0.00000 0.00000 0.00000 -3.14006 D103 3.13534 -0.00000 0.00000 -0.00000 -0.00000 3.13534 D104 -0.00336 0.00000 0.00000 -0.00000 -0.00000 -0.00336 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 0.00000 0.00000 -3.14002 D107 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 D108 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D109 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D110 3.14124 0.00000 0.00000 0.00000 0.00000 3.14124 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 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 0.000036 0.000004 NO Predicted change in Energy=-2.376933D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582877 5.331207 7.264141 2 9 0 -1.125994 7.964956 3.820218 3 9 0 3.877114 9.621366 3.832066 4 8 0 3.100049 5.639932 4.899417 5 1 0 3.275064 5.388970 3.970575 6 7 0 5.296554 7.400550 0.961293 7 7 0 4.416018 5.999733 2.488754 8 7 0 4.967716 7.072044 3.097032 9 7 0 2.037246 7.549115 8.475043 10 7 0 -0.334696 9.377308 15.478920 11 6 0 4.635385 6.244789 1.209159 12 6 0 5.483607 7.895700 2.170859 13 6 0 4.926131 7.189502 4.545750 14 6 0 3.519079 6.945280 5.055737 15 6 0 2.407033 8.020748 4.910695 16 6 0 1.047495 7.532805 4.565270 17 6 0 0.103322 8.392337 4.139258 18 6 0 0.339775 9.824209 4.264399 19 6 0 1.628884 10.191357 4.201990 20 6 0 2.656141 9.361250 4.347052 21 6 0 3.043501 7.598254 6.287086 22 6 0 2.260645 6.935969 7.350809 23 6 0 0.956780 5.544712 8.846188 24 6 0 1.298770 6.773332 9.341065 25 6 0 0.947364 7.316158 10.666789 26 6 0 0.338660 6.517191 11.643180 27 6 0 0.005223 7.042973 12.881105 28 6 0 0.283819 8.385915 13.160687 29 6 0 0.896952 9.192537 12.196440 30 6 0 1.225011 8.656940 10.959973 31 6 0 -0.058801 8.935565 14.445031 32 1 0 4.306284 5.565843 0.436138 33 1 0 5.967376 8.828044 2.423265 34 1 0 0.817132 6.480095 4.671913 35 1 0 -0.478069 10.459495 4.598600 36 1 0 3.666288 8.391683 6.688361 37 1 0 0.375597 4.764120 9.314523 38 1 0 0.129893 5.471847 11.442332 39 1 0 -0.464897 6.421817 13.635104 40 1 0 1.111006 10.231549 12.420708 41 1 0 1.699942 9.271301 10.204346 42 1 0 5.297157 8.175379 4.815673 43 1 0 5.570569 6.422124 4.984050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112262 0.000000 3 F 5.953833 5.270192 0.000000 4 O 2.826489 4.942656 4.194626 0.000000 5 H 3.703297 5.101727 4.277245 0.977936 0.000000 6 N 7.602596 7.052739 3.897201 4.840788 4.145920 7 N 5.592668 6.028995 3.900145 2.769932 1.967384 8 N 5.643798 6.201096 2.868576 2.964409 2.541828 9 N 2.567461 5.643262 5.407085 4.190421 5.146712 10 N 9.355780 11.770566 12.387418 11.734196 12.703512 11 C 6.842167 6.555158 4.342337 4.042414 3.195046 12 C 6.908969 6.812636 2.884156 4.267888 3.794777 13 C 4.692575 6.144586 2.742945 2.420913 2.509733 14 C 3.351292 4.913547 2.964287 1.379839 1.912909 15 C 3.667639 3.697909 2.426223 2.479655 2.926356 16 C 3.523857 2.337929 3.592550 2.812045 3.148293 17 C 4.617845 1.340022 3.980752 4.139317 4.371339 18 C 5.543539 2.408858 3.569429 5.052775 5.326687 19 C 5.744558 3.562578 2.348675 4.833860 5.081966 20 C 5.089455 4.065924 1.350425 3.788189 4.037798 21 C 2.868373 4.858456 3.288619 2.400802 3.209482 22 C 1.744174 4.999320 4.712311 2.897177 3.853340 23 C 1.714776 5.954486 7.091465 4.492179 5.400954 24 C 2.544417 6.146478 6.716265 4.925184 5.887644 25 C 3.990229 7.182986 7.785298 6.380155 7.346531 26 C 4.704319 8.089498 9.119762 7.339836 8.292419 27 C 6.080248 9.177656 10.174712 8.674896 9.634580 28 C 6.766687 9.455641 10.072799 9.149872 10.118665 29 C 6.301424 8.704043 8.889770 8.409589 9.369493 30 C 4.984751 7.548653 7.666213 7.024844 7.983359 31 C 8.200713 10.722296 11.340052 10.581034 11.550204 32 H 7.354837 6.835012 5.306956 4.623998 3.686048 33 H 7.408494 7.280954 2.642589 4.951459 4.633566 34 H 2.936998 2.589581 4.465021 2.443224 2.779183 35 H 6.136118 2.692287 4.500851 6.010126 6.339609 36 H 3.746817 5.601277 3.116888 3.330628 4.068869 37 H 2.446053 6.533567 8.118546 5.261449 6.111883 38 H 4.425859 8.117233 9.443321 7.187476 8.107165 39 H 6.780264 9.957425 11.188821 9.467439 10.414278 40 H 7.129249 9.171152 9.043696 9.033773 9.976896 41 H 4.917607 7.102784 6.743039 6.579469 7.510885 42 H 5.280169 6.503236 2.252750 3.356008 3.545014 43 H 4.721292 6.969848 3.798685 2.592770 2.713647 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191556 6.625314 6.143147 0.000000 10 N 15.696498 14.238037 13.665321 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825897 15.431801 12 C 1.320307 2.198975 1.342515 7.193070 14.599737 13 C 3.609721 2.430432 1.454067 4.890226 12.328706 14 C 4.486776 2.878882 2.439497 3.775194 11.375811 15 C 4.932723 3.739829 3.278188 3.614381 11.002032 16 C 5.573207 4.243721 4.211432 4.033137 11.154390 17 C 6.168692 5.200774 5.147012 4.821837 11.390785 18 C 6.430730 5.864749 5.509537 5.078088 11.243670 19 C 5.634051 5.317236 4.700941 5.040553 11.475516 20 C 4.720116 4.224954 3.485168 4.550513 11.526658 21 C 5.786139 4.343547 3.762439 2.408758 9.953244 22 C 7.089322 5.400161 5.043944 1.299907 8.874803 23 C 9.189632 7.251920 7.174480 2.307117 7.768516 24 C 9.305711 7.567685 7.248334 1.377382 6.864559 25 C 10.635753 8.980245 8.574617 2.458834 5.389677 26 C 11.809477 10.034746 9.735126 3.739941 4.831830 27 C 13.046377 11.337743 10.970655 4.878390 3.509033 28 C 13.225871 11.690128 11.177760 5.072475 2.596079 29 C 12.198207 10.808191 10.191509 4.224915 3.510808 30 C 10.868743 9.434236 8.851304 2.839345 4.834512 31 C 14.589287 13.099453 12.550525 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585214 16.197261 33 H 2.150605 3.226506 2.129980 7.328409 14.507513 34 H 5.889071 4.236615 4.478617 4.134644 11.247754 35 H 7.478865 6.949317 6.586813 5.461129 10.934946 36 H 6.036507 4.890830 4.041387 2.560455 9.708412 37 H 10.047040 8.027630 8.066676 3.349926 7.732129 38 H 11.843414 9.940628 9.777996 4.093635 5.635824 39 H 13.956279 12.175492 11.873797 5.844464 3.485906 40 H 12.524039 11.290486 10.572966 4.860210 3.488903 41 H 10.093035 8.809687 8.125823 2.463775 5.654390 42 H 3.931489 3.305207 2.068721 4.940669 12.118880 43 H 4.149093 2.781709 2.084866 5.093280 12.399499 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066079 3.617346 1.516419 0.000000 15 C 4.671291 4.121608 2.677687 1.553807 0.000000 16 C 5.078919 5.054106 3.893848 2.587367 1.485177 17 C 5.808359 5.750540 4.987136 3.821165 2.457697 18 C 6.371735 5.878866 5.296744 4.361470 2.818461 19 C 5.794091 4.924879 4.472264 3.852108 2.412326 20 C 4.845216 3.857230 3.147829 2.661543 1.475362 21 C 5.491021 4.794363 2.596849 1.472674 1.574181 22 C 6.620951 6.175796 3.877815 2.617460 2.674384 23 C 8.505672 8.401151 6.079050 4.784818 4.870533 24 C 8.805694 8.377615 6.027104 4.829427 4.734181 25 C 10.207650 9.648534 7.301626 6.183460 5.979941 26 C 11.287376 10.867182 8.477641 7.327532 7.201750 27 C 12.582123 12.060233 9.680648 8.578642 8.381657 28 C 12.898046 12.167762 9.858986 8.844916 8.526649 29 C 11.974367 11.100968 8.875781 7.931920 7.532298 30 C 10.607898 9.796104 7.549431 6.561442 6.196424 31 C 14.299090 13.507587 11.220251 10.243110 9.890439 32 H 1.080202 3.134259 4.461995 4.885002 5.445676 33 H 3.149835 1.080281 2.876448 4.058185 4.417587 34 H 5.159951 5.480438 4.171696 2.768436 2.226750 35 H 7.443082 6.928821 6.316726 5.341898 3.790607 36 H 5.964056 4.894535 2.761018 2.186141 2.209845 37 H 9.275510 9.323652 7.023604 5.725049 5.841751 38 H 11.207798 10.977137 8.574210 7.378765 7.371875 39 H 13.433106 12.999460 10.595701 9.473733 9.323083 40 H 12.410251 11.385747 9.264134 8.416719 7.935213 41 H 9.934284 8.985840 6.838266 5.935301 5.485125 42 H 4.143919 2.666088 1.087416 2.175393 2.895817 43 H 3.893048 3.176954 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745521 2.359607 1.341824 0.000000 20 C 2.445112 2.738404 2.363622 1.328675 0.000000 21 C 2.636849 3.726712 4.044289 3.615653 2.649894 22 C 3.096315 4.133897 4.643015 4.572934 3.880845 23 C 4.720911 5.567095 6.299808 6.603908 6.139708 24 C 4.842329 5.577550 6.000004 6.180773 5.786185 25 C 6.106185 6.669275 6.902904 7.108084 6.858673 26 C 7.185453 7.738243 8.085962 8.398540 8.166571 27 C 8.395200 8.845920 9.060619 9.374200 9.232109 28 C 8.671343 9.023237 9.011978 9.237265 9.179289 29 C 7.811026 8.135623 7.976637 8.089784 8.045875 30 C 6.495184 6.917395 6.853967 6.941749 6.802566 31 C 10.039986 10.321354 10.227112 10.456825 10.465242 32 H 5.615904 6.274317 6.965807 6.538004 5.694150 33 H 5.520059 6.125487 6.004333 4.883134 3.866464 34 H 1.082884 2.109482 3.402504 3.827954 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478975 4.380942 4.358143 3.684004 2.728037 37 H 5.538272 6.326251 7.149093 7.560662 7.142146 38 H 7.237646 7.865422 8.397013 8.771733 8.476578 39 H 9.261939 9.714778 10.001693 10.371932 10.229812 40 H 8.306332 8.542865 8.202810 8.235116 8.266122 41 H 5.936938 6.333014 6.118719 6.072876 5.935511 42 H 4.305256 5.242187 5.253397 4.230485 2.932723 43 H 4.676236 5.872495 6.281185 5.509593 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096934 4.721637 3.025054 2.507420 1.400788 27 C 7.281521 5.973488 4.408038 3.778605 2.421870 28 C 7.448667 6.305939 5.209626 4.268497 2.793599 29 C 6.486130 5.516512 4.953220 3.763931 2.421398 30 C 5.124801 4.130417 3.771736 2.484810 1.400264 31 C 8.829765 7.726979 6.623921 5.706901 4.232016 32 H 6.321306 7.339929 9.052545 9.476334 10.909270 33 H 4.999054 6.449844 8.782954 8.594980 9.769443 34 H 2.969138 3.077017 4.280073 4.703078 6.054297 35 H 4.841399 5.243133 6.652510 6.263859 6.981071 36 H 1.085548 2.129266 4.483625 3.906538 4.937327 37 H 4.931064 3.482313 1.080016 2.211308 2.944222 38 H 6.291842 4.839868 2.725622 2.734129 2.161298 39 H 8.227164 6.869155 5.071902 4.655411 3.406643 40 H 6.949107 6.155192 5.896390 4.634514 3.406246 41 H 4.466448 3.729724 4.035387 2.673208 2.145417 42 H 2.752652 4.145293 6.481075 6.199355 7.341289 43 H 3.076891 4.101363 6.080543 6.111889 7.380166 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926647 13.249840 13.639912 12.770324 11.392990 33 H 11.046688 12.169641 12.156913 11.016216 9.767020 34 H 6.987767 8.268426 8.716413 7.998889 6.666687 35 H 8.113872 8.972518 8.842485 7.824516 6.827646 36 H 6.255962 7.319323 7.302886 6.216875 4.927155 37 H 2.915008 4.248630 5.283825 5.309250 4.310807 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083499 42 H 8.599484 9.712780 9.737409 8.652869 7.386927 43 H 8.469116 9.681012 9.932955 9.029754 7.719451 31 32 33 34 35 31 C 0.000000 32 H 15.055168 0.000000 33 H 13.448020 4.165316 0.000000 34 H 10.114862 5.563437 6.090508 0.000000 35 H 9.972480 8.010241 6.995533 4.185516 0.000000 36 H 8.621950 6.890955 4.865846 3.979689 5.081206 37 H 6.626596 9.742627 9.760783 4.969240 7.443518 38 H 4.587935 11.772315 11.255391 6.879494 8.490166 39 H 2.672045 14.060923 13.147981 9.054600 9.897546 40 H 2.673183 13.251737 11.202813 8.614151 7.985142 41 H 4.603185 10.767606 8.885532 6.259233 6.130247 42 H 11.044850 5.193442 2.568809 4.792210 6.214302 43 H 11.292358 4.797410 3.536032 4.764027 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605435 2.255842 0.000000 39 H 8.318912 4.703383 2.462613 0.000000 40 H 6.540212 6.331034 4.957273 4.297940 0.000000 41 H 4.123396 4.781250 4.293427 4.957438 2.486198 42 H 2.492685 7.489865 8.827361 10.679822 8.921224 43 H 3.226472 6.963454 8.497846 10.548345 9.471182 41 42 43 41 H 0.000000 42 H 6.571057 0.000000 43 H 7.095847 1.782416 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): 0.3255872 0.0636694 0.0617262 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 2864.6317932132 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-92193.chk" B after Tr= -0.000067 0.000046 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2915. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2842 1449. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2915. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2928 1772. Error on total polarization charges = 0.00575 SCF Done: E(RM062X) = -1754.21430635 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 0.000001579 -0.000000475 -0.000000087 2 9 -0.000000664 -0.000002240 0.000000404 3 9 -0.000001859 0.000001349 -0.000000099 4 8 0.000001213 0.000000677 -0.000000351 5 1 0.000001182 0.000000894 -0.000000070 6 7 -0.000000363 0.000002457 -0.000000456 7 7 0.000000556 0.000001744 -0.000000216 8 7 -0.000000154 0.000002026 -0.000000472 9 7 0.000000201 -0.000000085 0.000000092 10 7 -0.000000306 -0.000002099 0.000000378 11 6 0.000000240 0.000002075 -0.000000202 12 6 -0.000000858 0.000002565 -0.000000368 13 6 0.000000050 0.000002020 -0.000000263 14 6 0.000000173 0.000001109 -0.000000178 15 6 -0.000000486 0.000000260 0.000000005 16 6 -0.000000215 -0.000000678 0.000000146 17 6 -0.000000863 -0.000001336 0.000000224 18 6 -0.000001853 -0.000001102 0.000000337 19 6 -0.000002209 -0.000000347 0.000000164 20 6 -0.000001542 0.000000459 -0.000000044 21 6 -0.000000123 0.000000695 -0.000000154 22 6 0.000000629 -0.000000020 0.000000026 23 6 0.000001804 -0.000000931 0.000000085 24 6 0.000000799 -0.000000701 0.000000059 25 6 0.000000645 -0.000000972 0.000000108 26 6 0.000001368 -0.000001500 0.000000092 27 6 0.000001066 -0.000001769 0.000000257 28 6 0.000000144 -0.000001599 0.000000251 29 6 -0.000000497 -0.000001069 0.000000240 30 6 -0.000000280 -0.000000903 0.000000093 31 6 -0.000000012 -0.000001839 0.000000342 32 1 0.000000655 0.000001771 -0.000000333 33 1 -0.000001415 0.000002885 -0.000000403 34 1 0.000000516 -0.000000916 0.000000122 35 1 -0.000002280 -0.000001795 0.000000417 36 1 -0.000000636 0.000001050 -0.000000153 37 1 0.000002288 -0.000001335 0.000000066 38 1 0.000002009 -0.000001589 0.000000149 39 1 0.000001603 -0.000002118 0.000000264 40 1 -0.000001235 -0.000000952 0.000000229 41 1 -0.000000808 -0.000000460 0.000000117 42 1 -0.000000661 0.000002295 -0.000000353 43 1 0.000000595 0.000002498 -0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002885 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 0.000000142 RMS 0.000000037 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= -1.82D-12 DEPred=-2.38D-11 R= 7.65D-02 Trust test= 7.65D-02 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00225 0.00241 0.00444 0.01076 0.01137 Eigenvalues --- 0.01342 0.01540 0.01603 0.01758 0.01796 Eigenvalues --- 0.01812 0.01901 0.01914 0.02048 0.02086 Eigenvalues --- 0.02100 0.02146 0.02153 0.02184 0.02191 Eigenvalues --- 0.02205 0.02219 0.02253 0.02365 0.02418 Eigenvalues --- 0.02511 0.02519 0.02564 0.02590 0.02647 Eigenvalues --- 0.03193 0.03459 0.04756 0.05246 0.05740 Eigenvalues --- 0.05894 0.06109 0.06525 0.07016 0.07582 Eigenvalues --- 0.08175 0.09107 0.09183 0.11147 0.12736 Eigenvalues --- 0.13060 0.14181 0.15771 0.15894 0.15956 Eigenvalues --- 0.15997 0.16008 0.16008 0.16060 0.16144 Eigenvalues --- 0.16687 0.17310 0.17937 0.20513 0.21003 Eigenvalues --- 0.21983 0.22250 0.22850 0.22924 0.23525 Eigenvalues --- 0.23831 0.24041 0.24370 0.24595 0.24996 Eigenvalues --- 0.25023 0.25355 0.25916 0.26246 0.28122 Eigenvalues --- 0.29392 0.29913 0.30765 0.31594 0.33021 Eigenvalues --- 0.33242 0.33533 0.34375 0.34469 0.34915 Eigenvalues --- 0.35045 0.35154 0.35263 0.35310 0.35401 Eigenvalues --- 0.35433 0.35509 0.35581 0.35718 0.35902 Eigenvalues --- 0.35960 0.36365 0.37310 0.40242 0.42233 Eigenvalues --- 0.42504 0.43484 0.45801 0.45946 0.46265 Eigenvalues --- 0.46766 0.47788 0.48270 0.48926 0.49526 Eigenvalues --- 0.50128 0.51198 0.52125 0.52325 0.53735 Eigenvalues --- 0.54738 0.55860 0.57019 0.58921 0.61730 Eigenvalues --- 0.65117 0.67287 1.30090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-1.53177506D-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= 2.24700272D-03 Skip linear search -- no minimum in search direction. 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 3.29601 0.00000 0.00000 0.00000 0.00000 3.29601 R2 3.24046 -0.00000 0.00000 -0.00000 -0.00000 3.24046 R3 2.53227 0.00000 0.00000 0.00000 0.00000 2.53227 R4 2.55193 -0.00000 0.00000 -0.00000 -0.00000 2.55193 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60752 0.00000 0.00000 0.00000 0.00000 2.60752 R7 2.55942 0.00000 0.00000 0.00000 0.00000 2.55942 R8 2.49502 -0.00000 0.00000 0.00000 0.00000 2.49502 R9 2.55234 -0.00000 0.00000 -0.00000 -0.00000 2.55234 R10 2.49668 -0.00000 0.00000 -0.00000 -0.00000 2.49668 R11 2.53699 0.00000 0.00000 -0.00000 -0.00000 2.53699 R12 2.74779 -0.00000 0.00000 0.00000 0.00000 2.74779 R13 2.45647 0.00000 0.00000 -0.00000 -0.00000 2.45647 R14 2.60288 -0.00000 0.00000 -0.00000 -0.00000 2.60288 R15 2.18766 0.00000 0.00000 0.00000 0.00000 2.18766 R16 2.04129 0.00000 0.00000 0.00000 0.00000 2.04129 R17 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05492 -0.00000 0.00000 0.00000 0.00000 2.05492 R20 2.06688 -0.00000 0.00000 -0.00000 -0.00000 2.06688 R21 2.93627 -0.00000 0.00000 -0.00000 -0.00000 2.93627 R22 2.78295 -0.00000 0.00000 -0.00000 -0.00000 2.78295 R23 2.80658 -0.00000 0.00000 0.00000 0.00000 2.80658 R24 2.78803 0.00000 0.00000 0.00000 0.00000 2.78803 R25 2.97477 -0.00000 0.00000 -0.00000 -0.00000 2.97477 R26 2.54359 0.00000 0.00000 -0.00000 -0.00000 2.54359 R27 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 R28 2.75267 0.00000 0.00000 0.00000 0.00000 2.75267 R29 2.53568 -0.00000 0.00000 -0.00000 -0.00000 2.53568 R30 2.05637 -0.00000 0.00000 -0.00000 -0.00000 2.05637 R31 2.51083 -0.00000 0.00000 -0.00000 -0.00000 2.51083 R32 2.79206 -0.00000 0.00000 -0.00000 -0.00000 2.79206 R33 2.05139 -0.00000 0.00000 -0.00000 -0.00000 2.05139 R34 2.58511 -0.00000 0.00000 -0.00000 -0.00000 2.58511 R35 2.04093 -0.00000 0.00000 -0.00000 -0.00000 2.04093 R36 2.78739 -0.00000 0.00000 -0.00000 -0.00000 2.78739 R37 2.64711 -0.00000 0.00000 -0.00000 -0.00000 2.64711 R38 2.64612 -0.00000 0.00000 -0.00000 -0.00000 2.64612 R39 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04987 -0.00000 0.00000 -0.00000 -0.00000 2.04987 R41 2.64513 0.00000 0.00000 0.00000 0.00000 2.64513 R42 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R43 2.64315 0.00000 0.00000 0.00000 0.00000 2.64315 R44 2.71821 0.00000 0.00000 0.00000 0.00000 2.71821 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04899 0.00000 0.00000 0.00000 0.00000 2.04899 R47 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04752 A1 1.55228 -0.00000 0.00000 -0.00000 -0.00000 1.55228 A2 1.87132 0.00000 0.00000 0.00000 0.00000 1.87132 A3 1.79418 -0.00000 0.00000 -0.00000 -0.00000 1.79418 A4 1.79374 -0.00000 0.00000 -0.00000 -0.00000 1.79374 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 2.09573 -0.00000 0.00000 0.00000 0.00000 2.09573 A7 2.27677 -0.00000 0.00000 -0.00000 -0.00000 2.27677 A8 1.95007 -0.00000 0.00000 -0.00000 -0.00000 1.95007 A9 2.00048 0.00000 0.00000 0.00000 0.00000 2.00048 A10 2.15810 -0.00000 0.00000 -0.00000 -0.00000 2.15810 A11 2.12460 -0.00000 0.00000 -0.00000 -0.00000 2.12460 A12 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A13 2.21575 -0.00000 0.00000 0.00000 0.00000 2.21575 A14 2.14170 0.00000 0.00000 -0.00000 -0.00000 2.14170 A15 1.92687 -0.00000 0.00000 -0.00000 -0.00000 1.92687 A16 1.88682 0.00000 0.00000 -0.00000 -0.00000 1.88682 A17 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A18 1.95965 0.00000 0.00000 0.00000 0.00000 1.95965 A19 1.87438 0.00000 0.00000 0.00000 0.00000 1.87438 A20 1.91302 -0.00000 0.00000 0.00000 0.00000 1.91302 A21 1.97799 -0.00000 0.00000 -0.00000 -0.00000 1.97799 A22 2.01182 0.00000 0.00000 0.00000 0.00000 2.01182 A23 1.99996 0.00000 0.00000 0.00000 0.00000 1.99996 A24 2.11906 0.00000 0.00000 -0.00000 -0.00000 2.11906 A25 2.10532 0.00000 0.00000 -0.00000 -0.00000 2.10532 A26 2.03695 -0.00000 0.00000 0.00000 0.00000 2.03695 A27 2.14564 0.00000 0.00000 0.00000 0.00000 2.14564 A28 1.94359 -0.00000 0.00000 -0.00000 -0.00000 1.94359 A29 2.07750 -0.00000 0.00000 -0.00000 -0.00000 2.07750 A30 2.10555 0.00000 0.00000 0.00000 0.00000 2.10555 A31 2.10126 -0.00000 0.00000 -0.00000 -0.00000 2.10126 A32 2.08428 -0.00000 0.00000 -0.00000 -0.00000 2.08428 A33 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A34 2.11204 -0.00000 0.00000 -0.00000 -0.00000 2.11204 A35 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A36 2.07906 -0.00000 0.00000 -0.00000 -0.00000 2.07906 A37 2.00525 -0.00000 0.00000 -0.00000 -0.00000 2.00525 A38 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 A39 2.18534 0.00000 0.00000 0.00000 0.00000 2.18534 A40 2.17335 0.00000 0.00000 0.00000 0.00000 2.17335 A41 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 A42 2.13774 -0.00000 0.00000 0.00000 0.00000 2.13774 A43 2.07011 -0.00000 0.00000 -0.00000 -0.00000 2.07011 A44 2.18258 -0.00000 0.00000 -0.00000 -0.00000 2.18258 A45 2.03519 0.00000 0.00000 0.00000 0.00000 2.03519 A46 2.13598 -0.00000 0.00000 -0.00000 -0.00000 2.13598 A47 1.93799 0.00000 0.00000 0.00000 0.00000 1.93799 A48 1.94494 0.00000 0.00000 0.00000 0.00000 1.94494 A49 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A50 2.19265 -0.00000 0.00000 -0.00000 -0.00000 2.19265 A51 2.09703 0.00000 0.00000 0.00000 0.00000 2.09703 A52 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A53 2.10199 -0.00000 0.00000 -0.00000 -0.00000 2.10199 A54 2.24822 -0.00000 0.00000 0.00000 0.00000 2.24822 A55 1.99592 0.00000 0.00000 -0.00000 -0.00000 1.99592 A56 2.07780 -0.00000 0.00000 -0.00000 -0.00000 2.07780 A57 2.20944 0.00000 0.00000 0.00000 0.00000 2.20944 A58 2.11776 -0.00000 0.00000 0.00000 0.00000 2.11776 A59 2.08670 -0.00000 0.00000 -0.00000 -0.00000 2.08670 A60 2.07872 0.00000 0.00000 -0.00000 -0.00000 2.07872 A61 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A62 2.09928 -0.00000 0.00000 0.00000 0.00000 2.09928 A63 2.07689 -0.00000 0.00000 -0.00000 -0.00000 2.07689 A64 2.08816 -0.00000 0.00000 0.00000 0.00000 2.08816 A65 2.10397 0.00000 0.00000 0.00000 0.00000 2.10397 A66 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A67 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A68 2.09157 0.00000 0.00000 0.00000 0.00000 2.09157 A69 2.09393 -0.00000 0.00000 0.00000 0.00000 2.09393 A70 2.08934 -0.00000 0.00000 0.00000 0.00000 2.08934 A71 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A72 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A73 2.10547 0.00000 0.00000 0.00000 0.00000 2.10547 A74 2.07582 -0.00000 0.00000 -0.00000 -0.00000 2.07582 A75 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A76 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 A77 3.14171 -0.00000 0.00000 -0.00000 -0.00000 3.14171 D1 0.01086 -0.00000 0.00000 -0.00000 -0.00000 0.01086 D2 3.14040 0.00000 0.00000 0.00000 0.00000 3.14041 D3 -0.01220 0.00000 0.00000 0.00000 0.00000 -0.01220 D4 3.12468 -0.00000 0.00000 0.00000 0.00000 3.12469 D5 -0.87621 -0.00000 0.00000 -0.00000 -0.00000 -0.87622 D6 1.67597 0.00000 0.00000 -0.00000 -0.00000 1.67597 D7 2.89628 0.00000 0.00000 -0.00000 -0.00000 2.89628 D8 -0.00765 -0.00000 0.00000 -0.00000 -0.00000 -0.00765 D9 3.13396 -0.00000 0.00000 -0.00000 -0.00000 3.13396 D10 0.00699 0.00000 0.00000 0.00000 0.00000 0.00700 D11 -3.12491 0.00000 0.00000 0.00000 0.00000 -3.12491 D12 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D13 3.13386 0.00000 0.00000 0.00000 0.00000 3.13386 D14 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D15 -3.13656 -0.00000 0.00000 0.00000 0.00000 -3.13656 D16 -0.00445 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D17 3.12794 -0.00000 0.00000 -0.00000 -0.00000 3.12794 D18 -3.13764 -0.00000 0.00000 -0.00000 -0.00000 -3.13764 D19 -0.00525 0.00000 0.00000 -0.00000 -0.00000 -0.00525 D20 -0.85846 0.00000 0.00000 0.00001 0.00001 -0.85846 D21 -3.00826 0.00000 0.00000 0.00001 0.00001 -3.00825 D22 1.19652 0.00000 0.00000 0.00001 0.00001 1.19653 D23 2.27397 0.00000 0.00000 0.00001 0.00001 2.27398 D24 0.12417 0.00000 0.00000 0.00001 0.00001 0.12418 D25 -1.95423 0.00000 0.00000 0.00001 0.00001 -1.95422 D26 -0.00626 -0.00000 0.00000 -0.00000 -0.00000 -0.00626 D27 -3.13653 -0.00000 0.00000 -0.00000 -0.00000 -3.13653 D28 -0.00356 0.00000 0.00000 0.00000 0.00000 -0.00356 D29 -3.13754 0.00000 0.00000 0.00000 0.00000 -3.13754 D30 1.19150 0.00000 0.00000 0.00000 0.00000 1.19150 D31 -1.32025 0.00000 0.00000 0.00000 0.00000 -1.32025 D32 -2.62308 -0.00000 0.00000 0.00000 0.00000 -2.62308 D33 -2.98486 0.00000 0.00000 0.00000 0.00000 -2.98486 D34 0.78657 -0.00000 0.00000 0.00000 0.00000 0.78657 D35 -0.51626 -0.00000 0.00000 0.00000 0.00000 -0.51626 D36 -0.88075 0.00000 0.00000 0.00000 0.00000 -0.88075 D37 2.89068 0.00000 0.00000 0.00000 0.00000 2.89068 D38 1.58785 0.00000 0.00000 0.00000 0.00000 1.58785 D39 -0.04510 0.00000 0.00000 0.00000 0.00000 -0.04509 D40 -2.56303 0.00000 0.00000 0.00000 0.00000 -2.56303 D41 2.45539 -0.00000 0.00000 0.00000 0.00000 2.45540 D42 -0.06254 -0.00000 0.00000 0.00000 0.00000 -0.06254 D43 0.07343 0.00000 0.00000 -0.00000 -0.00000 0.07343 D44 2.66170 -0.00000 0.00000 -0.00000 -0.00000 2.66170 D45 -2.38733 0.00000 0.00000 -0.00000 -0.00000 -2.38733 D46 0.20094 0.00000 0.00000 -0.00000 -0.00000 0.20094 D47 -2.88943 -0.00000 0.00000 -0.00000 -0.00000 -2.88943 D48 0.26671 -0.00000 0.00000 -0.00000 -0.00000 0.26671 D49 -0.30208 0.00000 0.00000 -0.00000 -0.00000 -0.30208 D50 2.85406 0.00000 0.00000 -0.00000 -0.00000 2.85406 D51 2.27139 0.00000 0.00000 -0.00000 -0.00000 2.27139 D52 -0.85566 0.00000 0.00000 -0.00000 -0.00000 -0.85566 D53 0.10088 -0.00000 0.00000 0.00000 0.00000 0.10088 D54 3.08462 -0.00000 0.00000 0.00000 0.00000 3.08463 D55 -2.44612 -0.00000 0.00000 0.00000 0.00000 -2.44612 D56 0.53763 0.00000 0.00000 0.00000 0.00000 0.53763 D57 1.27399 0.00000 0.00000 0.00000 0.00000 1.27399 D58 -2.02545 0.00000 0.00000 0.00000 0.00000 -2.02545 D59 -0.19238 0.00000 0.00000 0.00000 0.00000 -0.19238 D60 -2.54931 0.00000 0.00000 0.00000 0.00000 -2.54930 D61 2.32753 0.00000 0.00000 0.00000 0.00000 2.32753 D62 -0.02939 0.00000 0.00000 0.00000 0.00000 -0.02939 D63 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D64 -0.20508 -0.00000 0.00000 0.00000 0.00000 -0.20508 D65 -0.01840 0.00000 0.00000 0.00000 0.00000 -0.01840 D66 2.92186 -0.00000 0.00000 -0.00000 -0.00000 2.92186 D67 -2.82269 -0.00000 0.00000 0.00000 0.00000 -2.82269 D68 0.53623 -0.00000 0.00000 0.00000 0.00000 0.53623 D69 0.51590 0.00000 0.00000 0.00000 0.00000 0.51590 D70 -2.40836 0.00000 0.00000 0.00000 0.00000 -2.40836 D71 -0.28212 -0.00000 0.00000 -0.00000 -0.00000 -0.28212 D72 2.62557 -0.00000 0.00000 -0.00000 -0.00000 2.62557 D73 2.72193 0.00000 0.00000 -0.00000 -0.00000 2.72193 D74 -0.25477 -0.00000 0.00000 -0.00000 -0.00000 -0.25477 D75 -0.14304 -0.00000 0.00000 0.00000 0.00000 -0.14304 D76 2.98585 0.00000 0.00000 0.00001 0.00001 2.98585 D77 1.17346 -0.00000 0.00000 0.00000 0.00000 1.17346 D78 -1.98084 0.00000 0.00000 0.00000 0.00000 -1.98083 D79 -2.75551 -0.00000 0.00000 0.00000 0.00000 -2.75550 D80 0.37338 0.00000 0.00000 0.00001 0.00001 0.37339 D81 0.01167 -0.00000 0.00000 -0.00000 -0.00000 0.01167 D82 -3.13821 -0.00000 0.00000 -0.00000 -0.00000 -3.13821 D83 -3.12471 0.00000 0.00000 -0.00000 -0.00000 -3.12471 D84 0.00859 0.00000 0.00000 -0.00000 -0.00000 0.00859 D85 -3.00733 -0.00000 0.00000 -0.00002 -0.00002 -3.00734 D86 0.13497 -0.00000 0.00000 -0.00002 -0.00002 0.13495 D87 0.14290 -0.00000 0.00000 -0.00002 -0.00002 0.14288 D88 -2.99799 -0.00000 0.00000 -0.00002 -0.00002 -2.99801 D89 -3.13341 0.00000 0.00000 -0.00000 -0.00000 -3.13341 D90 0.01837 -0.00000 0.00000 -0.00000 -0.00000 0.01837 D91 0.00748 0.00000 0.00000 -0.00000 -0.00000 0.00748 D92 -3.12392 -0.00000 0.00000 -0.00000 -0.00000 -3.12392 D93 3.13491 -0.00000 0.00000 0.00000 0.00000 3.13491 D94 -0.00544 -0.00000 0.00000 0.00000 0.00000 -0.00544 D95 -0.00599 0.00000 0.00000 0.00000 0.00000 -0.00599 D96 3.13684 0.00000 0.00000 0.00000 0.00000 3.13684 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D99 3.12769 0.00000 0.00000 0.00000 0.00000 3.12769 D100 -0.00897 0.00000 0.00000 0.00000 0.00000 -0.00897 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14007 D103 3.13534 0.00000 0.00000 0.00000 0.00000 3.13534 D104 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00336 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00283 D106 -3.14002 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D107 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D108 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D109 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D110 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 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 0.000011 0.000004 NO Predicted change in Energy=-3.328297D-12 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) 1.7442 -DE/DX = 0.0 ! ! R2 R(1,23) 1.7148 -DE/DX = 0.0 ! ! R3 R(2,17) 1.34 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3504 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9779 -DE/DX = 0.0 ! ! R6 R(4,14) 1.3798 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3544 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3203 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3506 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3212 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3425 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4541 -DE/DX = 0.0 ! ! R13 R(9,22) 1.2999 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3774 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1577 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0802 -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) 1.0874 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0937 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5538 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4727 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4852 -DE/DX = 0.0 ! ! R24 R(15,20) 1.4754 -DE/DX = 0.0 ! ! R25 R(15,21) 1.5742 -DE/DX = 0.0 ! ! R26 R(16,17) 1.346 -DE/DX = 0.0 ! ! R27 R(16,34) 1.0829 -DE/DX = 0.0 ! ! R28 R(17,18) 1.4567 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3418 -DE/DX = 0.0 ! ! R30 R(18,35) 1.0882 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3287 -DE/DX = 0.0 ! ! R32 R(21,22) 1.4775 -DE/DX = 0.0 ! ! R33 R(21,36) 1.0855 -DE/DX = 0.0 ! ! R34 R(23,24) 1.368 -DE/DX = 0.0 ! ! R35 R(23,37) 1.08 -DE/DX = 0.0 ! ! R36 R(24,25) 1.475 -DE/DX = 0.0 ! ! R37 R(25,26) 1.4008 -DE/DX = 0.0 ! ! R38 R(25,30) 1.4003 -DE/DX = 0.0 ! ! R39 R(26,27) 1.3857 -DE/DX = 0.0 ! ! R40 R(26,38) 1.0847 -DE/DX = 0.0 ! ! R41 R(27,28) 1.3997 -DE/DX = 0.0 ! ! R42 R(27,39) 1.0841 -DE/DX = 0.0 ! ! R43 R(28,29) 1.3987 -DE/DX = 0.0 ! ! R44 R(28,31) 1.4384 -DE/DX = 0.0 ! ! R45 R(29,30) 1.3868 -DE/DX = 0.0 ! ! R46 R(29,40) 1.0843 -DE/DX = 0.0 ! ! R47 R(30,41) 1.0835 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.9388 -DE/DX = 0.0 ! ! A2 A(5,4,14) 107.2189 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.7988 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.7739 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.4727 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.0766 -DE/DX = 0.0 ! ! A7 A(12,8,13) 130.4491 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.7309 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.619 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.6502 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.7308 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3338 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.9534 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.7105 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.4017 -DE/DX = 0.0 ! ! A16 A(8,13,42) 108.1068 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.0101 -DE/DX = 0.0 ! ! A18 A(14,13,42) 112.2795 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.3942 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.6081 -DE/DX = 0.0 ! ! A21 A(4,14,13) 113.3305 -DE/DX = 0.0 ! ! A22 A(4,14,15) 115.269 -DE/DX = 0.0 ! ! A23 A(4,14,21) 114.5894 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.4134 -DE/DX = 0.0 ! ! A25 A(13,14,21) 120.6262 -DE/DX = 0.0 ! ! A26 A(14,15,16) 116.7089 -DE/DX = 0.0 ! ! A27 A(14,15,20) 122.9361 -DE/DX = 0.0 ! ! A28 A(16,15,20) 111.3595 -DE/DX = 0.0 ! ! A29 A(16,15,21) 119.0317 -DE/DX = 0.0 ! ! A30 A(20,15,21) 120.6389 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.3932 -DE/DX = 0.0 ! ! A32 A(15,16,34) 119.4207 -DE/DX = 0.0 ! ! A33 A(17,16,34) 120.1808 -DE/DX = 0.0 ! ! A34 A(2,17,16) 121.0107 -DE/DX = 0.0 ! ! A35 A(2,17,18) 118.8737 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.1212 -DE/DX = 0.0 ! ! A37 A(17,18,19) 114.8925 -DE/DX = 0.0 ! ! A38 A(17,18,35) 118.5717 -DE/DX = 0.0 ! ! A39 A(19,18,35) 125.2108 -DE/DX = 0.0 ! ! A40 A(18,19,20) 124.5236 -DE/DX = 0.0 ! ! A41 A(3,20,15) 118.2527 -DE/DX = 0.0 ! ! A42 A(3,20,19) 122.4834 -DE/DX = 0.0 ! ! A43 A(15,20,19) 118.6085 -DE/DX = 0.0 ! ! A44 A(14,21,22) 125.0527 -DE/DX = 0.0 ! ! A45 A(14,21,36) 116.608 -DE/DX = 0.0 ! ! A46 A(15,21,22) 122.3824 -DE/DX = 0.0 ! ! A47 A(15,21,36) 111.0388 -DE/DX = 0.0 ! ! A48 A(22,21,36) 111.4369 -DE/DX = 0.0 ! ! A49 A(1,22,9) 114.2159 -DE/DX = 0.0 ! ! A50 A(1,22,21) 125.6295 -DE/DX = 0.0 ! ! A51 A(9,22,21) 120.1511 -DE/DX = 0.0 ! ! A52 A(1,23,24) 110.7508 -DE/DX = 0.0 ! ! A53 A(1,23,37) 120.435 -DE/DX = 0.0 ! ! A54 A(24,23,37) 128.8136 -DE/DX = 0.0 ! ! A55 A(9,24,23) 114.3578 -DE/DX = 0.0 ! ! A56 A(9,24,25) 119.0491 -DE/DX = 0.0 ! ! A57 A(23,24,25) 126.5914 -DE/DX = 0.0 ! ! A58 A(24,25,26) 121.3389 -DE/DX = 0.0 ! ! A59 A(24,25,30) 119.5594 -DE/DX = 0.0 ! ! A60 A(26,25,30) 119.1017 -DE/DX = 0.0 ! ! A61 A(25,26,27) 120.7206 -DE/DX = 0.0 ! ! A62 A(25,26,38) 120.2799 -DE/DX = 0.0 ! ! A63 A(27,26,38) 118.997 -DE/DX = 0.0 ! ! A64 A(26,27,28) 119.6429 -DE/DX = 0.0 ! ! A65 A(26,27,39) 120.5487 -DE/DX = 0.0 ! ! A66 A(28,27,39) 119.8078 -DE/DX = 0.0 ! ! A67 A(27,28,29) 120.1885 -DE/DX = 0.0 ! ! A68 A(27,28,31) 119.8381 -DE/DX = 0.0 ! ! A69 A(29,28,31) 119.9732 -DE/DX = 0.0 ! ! A70 A(28,29,30) 119.7103 -DE/DX = 0.0 ! ! A71 A(28,29,40) 119.7733 -DE/DX = 0.0 ! ! A72 A(30,29,40) 120.5163 -DE/DX = 0.0 ! ! A73 A(25,30,29) 120.6347 -DE/DX = 0.0 ! ! A74 A(25,30,41) 118.9354 -DE/DX = 0.0 ! ! A75 A(29,30,41) 120.4298 -DE/DX = 0.0 ! ! A76 L(10,31,28,39,-1) 179.9667 -DE/DX = 0.0 ! ! A77 L(10,31,28,39,-2) 180.0065 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) 0.622 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 179.932 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.6991 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.0313 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -50.2035 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) 96.0259 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 165.9445 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) -0.4385 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5627 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) 0.4008 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.044 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0195 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) 179.5571 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.2898 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.7114 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) -0.2549 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.2178 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) -179.7734 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -0.3007 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) -49.1859 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -172.3602 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) 68.5559 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) 130.2895 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 7.1152 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) -111.9687 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) -0.3586 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -179.71 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.204 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.7679 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 68.2682 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -75.6449 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -150.2914 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.0197 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 45.0672 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -29.5793 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -50.4631 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) 165.6238 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 90.9772 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.5837 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -146.8506 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 140.6838 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -3.583 -DE/DX = 0.0 ! ! D43 D(4,14,21,22) 4.207 -DE/DX = 0.0 ! ! D44 D(4,14,21,36) 152.504 -DE/DX = 0.0 ! ! D45 D(13,14,21,22) -136.7838 -DE/DX = 0.0 ! ! D46 D(13,14,21,36) 11.5132 -DE/DX = 0.0 ! ! D47 D(14,15,16,17) -165.5522 -DE/DX = 0.0 ! ! D48 D(14,15,16,34) 15.2811 -DE/DX = 0.0 ! ! D49 D(20,15,16,17) -17.3078 -DE/DX = 0.0 ! ! D50 D(20,15,16,34) 163.5255 -DE/DX = 0.0 ! ! D51 D(21,15,16,17) 130.1411 -DE/DX = 0.0 ! ! D52 D(21,15,16,34) -49.0256 -DE/DX = 0.0 ! ! D53 D(14,15,20,3) 5.78 -DE/DX = 0.0 ! ! D54 D(14,15,20,19) 176.7361 -DE/DX = 0.0 ! ! D55 D(16,15,20,3) -140.1522 -DE/DX = 0.0 ! ! D56 D(16,15,20,19) 30.804 -DE/DX = 0.0 ! ! D57 D(21,15,20,3) 72.9941 -DE/DX = 0.0 ! ! D58 D(21,15,20,19) -116.0497 -DE/DX = 0.0 ! ! D59 D(16,15,21,22) -11.0226 -DE/DX = 0.0 ! ! D60 D(16,15,21,36) -146.0643 -DE/DX = 0.0 ! ! D61 D(20,15,21,22) 133.3578 -DE/DX = 0.0 ! ! D62 D(20,15,21,36) -1.6839 -DE/DX = 0.0 ! ! D63 D(15,16,17,2) 179.7854 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -11.7503 -DE/DX = 0.0 ! ! D65 D(34,16,17,2) -1.0543 -DE/DX = 0.0 ! ! D66 D(34,16,17,18) 167.41 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -161.7283 -DE/DX = 0.0 ! ! D68 D(2,17,18,35) 30.7238 -DE/DX = 0.0 ! ! D69 D(16,17,18,19) 29.5589 -DE/DX = 0.0 ! ! D70 D(16,17,18,35) -137.989 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -16.1645 -DE/DX = 0.0 ! ! D72 D(35,18,19,20) 150.4343 -DE/DX = 0.0 ! ! D73 D(18,19,20,3) 155.9552 -DE/DX = 0.0 ! ! D74 D(18,19,20,15) -14.5972 -DE/DX = 0.0 ! ! D75 D(14,21,22,1) -8.1954 -DE/DX = 0.0 ! ! D76 D(14,21,22,9) 171.0768 -DE/DX = 0.0 ! ! D77 D(15,21,22,1) 67.2345 -DE/DX = 0.0 ! ! D78 D(15,21,22,9) -113.4933 -DE/DX = 0.0 ! ! D79 D(36,21,22,1) -157.8787 -DE/DX = 0.0 ! ! D80 D(36,21,22,9) 21.3936 -DE/DX = 0.0 ! ! D81 D(1,23,24,9) 0.6688 -DE/DX = 0.0 ! ! D82 D(1,23,24,25) -179.806 -DE/DX = 0.0 ! ! D83 D(37,23,24,9) -179.0329 -DE/DX = 0.0 ! ! D84 D(37,23,24,25) 0.4923 -DE/DX = 0.0 ! ! D85 D(9,24,25,26) -172.3082 -DE/DX = 0.0 ! ! D86 D(9,24,25,30) 7.732 -DE/DX = 0.0 ! ! D87 D(23,24,25,26) 8.1866 -DE/DX = 0.0 ! ! D88 D(23,24,25,30) -171.7732 -DE/DX = 0.0 ! ! D89 D(24,25,26,27) -179.5312 -DE/DX = 0.0 ! ! D90 D(24,25,26,38) 1.0524 -DE/DX = 0.0 ! ! D91 D(30,25,26,27) 0.4287 -DE/DX = 0.0 ! ! D92 D(30,25,26,38) -178.9877 -DE/DX = 0.0 ! ! D93 D(24,25,30,29) 179.6174 -DE/DX = 0.0 ! ! D94 D(24,25,30,41) -0.3118 -DE/DX = 0.0 ! ! D95 D(26,25,30,29) -0.3433 -DE/DX = 0.0 ! ! D96 D(26,25,30,41) 179.7275 -DE/DX = 0.0 ! ! D97 D(25,26,27,28) -0.2202 -DE/DX = 0.0 ! ! D98 D(25,26,27,39) -179.9378 -DE/DX = 0.0 ! ! D99 D(38,26,27,28) 179.2036 -DE/DX = 0.0 ! ! D100 D(38,26,27,39) -0.514 -DE/DX = 0.0 ! ! D101 D(26,27,28,29) -0.078 -DE/DX = 0.0 ! ! D102 D(26,27,28,31) -179.9125 -DE/DX = 0.0 ! ! D103 D(39,27,28,29) 179.6417 -DE/DX = 0.0 ! ! D104 D(39,27,28,31) -0.1928 -DE/DX = 0.0 ! ! D105 D(27,28,29,30) 0.1619 -DE/DX = 0.0 ! ! D106 D(27,28,29,40) -179.9102 -DE/DX = 0.0 ! ! D107 D(31,28,29,30) 179.9962 -DE/DX = 0.0 ! ! D108 D(31,28,29,40) -0.0759 -DE/DX = 0.0 ! ! D109 D(28,29,30,25) 0.0515 -DE/DX = 0.0 ! ! D110 D(28,29,30,41) 179.9796 -DE/DX = 0.0 ! ! D111 D(40,29,30,25) -179.8759 -DE/DX = 0.0 ! ! D112 D(40,29,30,41) 0.0522 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582877 5.331207 7.264141 2 9 0 -1.125994 7.964956 3.820218 3 9 0 3.877114 9.621366 3.832066 4 8 0 3.100049 5.639932 4.899417 5 1 0 3.275064 5.388970 3.970575 6 7 0 5.296554 7.400550 0.961293 7 7 0 4.416018 5.999733 2.488754 8 7 0 4.967716 7.072044 3.097032 9 7 0 2.037246 7.549115 8.475043 10 7 0 -0.334696 9.377308 15.478920 11 6 0 4.635385 6.244789 1.209159 12 6 0 5.483607 7.895700 2.170859 13 6 0 4.926131 7.189502 4.545750 14 6 0 3.519079 6.945280 5.055737 15 6 0 2.407033 8.020748 4.910695 16 6 0 1.047495 7.532805 4.565270 17 6 0 0.103322 8.392337 4.139258 18 6 0 0.339775 9.824209 4.264399 19 6 0 1.628884 10.191357 4.201990 20 6 0 2.656141 9.361250 4.347052 21 6 0 3.043501 7.598254 6.287086 22 6 0 2.260645 6.935969 7.350809 23 6 0 0.956780 5.544712 8.846188 24 6 0 1.298770 6.773332 9.341065 25 6 0 0.947364 7.316158 10.666789 26 6 0 0.338660 6.517191 11.643180 27 6 0 0.005223 7.042973 12.881105 28 6 0 0.283819 8.385915 13.160687 29 6 0 0.896952 9.192537 12.196440 30 6 0 1.225011 8.656940 10.959973 31 6 0 -0.058801 8.935565 14.445031 32 1 0 4.306284 5.565843 0.436138 33 1 0 5.967376 8.828044 2.423265 34 1 0 0.817132 6.480095 4.671913 35 1 0 -0.478069 10.459495 4.598600 36 1 0 3.666288 8.391683 6.688361 37 1 0 0.375597 4.764120 9.314523 38 1 0 0.129893 5.471847 11.442332 39 1 0 -0.464897 6.421817 13.635104 40 1 0 1.111006 10.231549 12.420708 41 1 0 1.699942 9.271301 10.204346 42 1 0 5.297157 8.175379 4.815673 43 1 0 5.570569 6.422124 4.984050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112262 0.000000 3 F 5.953833 5.270192 0.000000 4 O 2.826489 4.942656 4.194626 0.000000 5 H 3.703297 5.101727 4.277245 0.977936 0.000000 6 N 7.602596 7.052739 3.897201 4.840788 4.145920 7 N 5.592668 6.028995 3.900145 2.769932 1.967384 8 N 5.643798 6.201096 2.868576 2.964409 2.541828 9 N 2.567461 5.643262 5.407085 4.190421 5.146712 10 N 9.355780 11.770566 12.387418 11.734196 12.703512 11 C 6.842167 6.555158 4.342337 4.042414 3.195046 12 C 6.908969 6.812636 2.884156 4.267888 3.794777 13 C 4.692575 6.144586 2.742945 2.420913 2.509733 14 C 3.351292 4.913547 2.964287 1.379839 1.912909 15 C 3.667639 3.697909 2.426223 2.479655 2.926356 16 C 3.523857 2.337929 3.592550 2.812045 3.148293 17 C 4.617845 1.340022 3.980752 4.139317 4.371339 18 C 5.543539 2.408858 3.569429 5.052775 5.326687 19 C 5.744558 3.562578 2.348675 4.833860 5.081966 20 C 5.089455 4.065924 1.350425 3.788189 4.037798 21 C 2.868373 4.858456 3.288619 2.400802 3.209482 22 C 1.744174 4.999320 4.712311 2.897177 3.853340 23 C 1.714776 5.954486 7.091465 4.492179 5.400954 24 C 2.544417 6.146478 6.716265 4.925184 5.887644 25 C 3.990229 7.182986 7.785298 6.380155 7.346531 26 C 4.704319 8.089498 9.119762 7.339836 8.292419 27 C 6.080248 9.177656 10.174712 8.674896 9.634580 28 C 6.766687 9.455641 10.072799 9.149872 10.118665 29 C 6.301424 8.704043 8.889770 8.409589 9.369493 30 C 4.984751 7.548653 7.666213 7.024844 7.983359 31 C 8.200713 10.722296 11.340052 10.581034 11.550204 32 H 7.354837 6.835012 5.306956 4.623998 3.686048 33 H 7.408494 7.280954 2.642589 4.951459 4.633566 34 H 2.936998 2.589581 4.465021 2.443224 2.779183 35 H 6.136118 2.692287 4.500851 6.010126 6.339609 36 H 3.746817 5.601277 3.116888 3.330628 4.068869 37 H 2.446053 6.533567 8.118546 5.261449 6.111883 38 H 4.425859 8.117233 9.443321 7.187476 8.107165 39 H 6.780264 9.957425 11.188821 9.467439 10.414278 40 H 7.129249 9.171152 9.043696 9.033773 9.976896 41 H 4.917607 7.102784 6.743039 6.579469 7.510885 42 H 5.280169 6.503236 2.252750 3.356008 3.545014 43 H 4.721292 6.969848 3.798685 2.592770 2.713647 6 7 8 9 10 6 N 0.000000 7 N 2.251837 0.000000 8 N 2.185733 1.350638 0.000000 9 N 8.191556 6.625314 6.143147 0.000000 10 N 15.696498 14.238037 13.665321 7.617264 0.000000 11 C 1.354388 1.321188 2.087788 7.825897 15.431801 12 C 1.320307 2.198975 1.342515 7.193070 14.599737 13 C 3.609721 2.430432 1.454067 4.890226 12.328706 14 C 4.486776 2.878882 2.439497 3.775194 11.375811 15 C 4.932723 3.739829 3.278188 3.614381 11.002032 16 C 5.573207 4.243721 4.211432 4.033137 11.154390 17 C 6.168692 5.200774 5.147012 4.821837 11.390785 18 C 6.430730 5.864749 5.509537 5.078088 11.243670 19 C 5.634051 5.317236 4.700941 5.040553 11.475516 20 C 4.720116 4.224954 3.485168 4.550513 11.526658 21 C 5.786139 4.343547 3.762439 2.408758 9.953244 22 C 7.089322 5.400161 5.043944 1.299907 8.874803 23 C 9.189632 7.251920 7.174480 2.307117 7.768516 24 C 9.305711 7.567685 7.248334 1.377382 6.864559 25 C 10.635753 8.980245 8.574617 2.458834 5.389677 26 C 11.809477 10.034746 9.735126 3.739941 4.831830 27 C 13.046377 11.337743 10.970655 4.878390 3.509033 28 C 13.225871 11.690128 11.177760 5.072475 2.596079 29 C 12.198207 10.808191 10.191509 4.224915 3.510808 30 C 10.868743 9.434236 8.851304 2.839345 4.834512 31 C 14.589287 13.099453 12.550525 6.477378 1.157662 32 H 2.150017 2.100842 3.128337 8.585214 16.197261 33 H 2.150605 3.226506 2.129980 7.328409 14.507513 34 H 5.889071 4.236615 4.478617 4.134644 11.247754 35 H 7.478865 6.949317 6.586813 5.461129 10.934946 36 H 6.036507 4.890830 4.041387 2.560455 9.708412 37 H 10.047040 8.027630 8.066676 3.349926 7.732129 38 H 11.843414 9.940628 9.777996 4.093635 5.635824 39 H 13.956279 12.175492 11.873797 5.844464 3.485906 40 H 12.524039 11.290486 10.572966 4.860210 3.488903 41 H 10.093035 8.809687 8.125823 2.463775 5.654390 42 H 3.931489 3.305207 2.068721 4.940669 12.118880 43 H 4.149093 2.781709 2.084866 5.093280 12.399499 11 12 13 14 15 11 C 0.000000 12 C 2.090420 0.000000 13 C 3.479922 2.539607 0.000000 14 C 4.066079 3.617346 1.516419 0.000000 15 C 4.671291 4.121608 2.677687 1.553807 0.000000 16 C 5.078919 5.054106 3.893848 2.587367 1.485177 17 C 5.808359 5.750540 4.987136 3.821165 2.457697 18 C 6.371735 5.878866 5.296744 4.361470 2.818461 19 C 5.794091 4.924879 4.472264 3.852108 2.412326 20 C 4.845216 3.857230 3.147829 2.661543 1.475362 21 C 5.491021 4.794363 2.596849 1.472674 1.574181 22 C 6.620951 6.175796 3.877815 2.617460 2.674384 23 C 8.505672 8.401151 6.079050 4.784818 4.870533 24 C 8.805694 8.377615 6.027104 4.829427 4.734181 25 C 10.207650 9.648534 7.301626 6.183460 5.979941 26 C 11.287376 10.867182 8.477641 7.327532 7.201750 27 C 12.582123 12.060233 9.680648 8.578642 8.381657 28 C 12.898046 12.167762 9.858986 8.844916 8.526649 29 C 11.974367 11.100968 8.875781 7.931920 7.532298 30 C 10.607898 9.796104 7.549431 6.561442 6.196424 31 C 14.299090 13.507587 11.220251 10.243110 9.890439 32 H 1.080202 3.134259 4.461995 4.885002 5.445676 33 H 3.149835 1.080281 2.876448 4.058185 4.417587 34 H 5.159951 5.480438 4.171696 2.768436 2.226750 35 H 7.443082 6.928821 6.316726 5.341898 3.790607 36 H 5.964056 4.894535 2.761018 2.186141 2.209845 37 H 9.275510 9.323652 7.023604 5.725049 5.841751 38 H 11.207798 10.977137 8.574210 7.378765 7.371875 39 H 13.433106 12.999460 10.595701 9.473733 9.323083 40 H 12.410251 11.385747 9.264134 8.416719 7.935213 41 H 9.934284 8.985840 6.838266 5.935301 5.485125 42 H 4.143919 2.666088 1.087416 2.175393 2.895817 43 H 3.893048 3.176954 1.093744 2.118358 3.545270 16 17 18 19 20 16 C 0.000000 17 C 1.346011 0.000000 18 C 2.417008 1.456650 0.000000 19 C 2.745521 2.359607 1.341824 0.000000 20 C 2.445112 2.738404 2.363622 1.328675 0.000000 21 C 2.636849 3.726712 4.044289 3.615653 2.649894 22 C 3.096315 4.133897 4.643015 4.572934 3.880845 23 C 4.720911 5.567095 6.299808 6.603908 6.139708 24 C 4.842329 5.577550 6.000004 6.180773 5.786185 25 C 6.106185 6.669275 6.902904 7.108084 6.858673 26 C 7.185453 7.738243 8.085962 8.398540 8.166571 27 C 8.395200 8.845920 9.060619 9.374200 9.232109 28 C 8.671343 9.023237 9.011978 9.237265 9.179289 29 C 7.811026 8.135623 7.976637 8.089784 8.045875 30 C 6.495184 6.917395 6.853967 6.941749 6.802566 31 C 10.039986 10.321354 10.227112 10.456825 10.465242 32 H 5.615904 6.274317 6.965807 6.538004 5.694150 33 H 5.520059 6.125487 6.004333 4.883134 3.866464 34 H 1.082884 2.109482 3.402504 3.827954 3.433445 35 H 3.300602 2.195941 1.088186 2.160659 3.330569 36 H 3.478975 4.380942 4.358143 3.684004 2.728037 37 H 5.538272 6.326251 7.149093 7.560662 7.142146 38 H 7.237646 7.865422 8.397013 8.771733 8.476578 39 H 9.261939 9.714778 10.001693 10.371932 10.229812 40 H 8.306332 8.542865 8.202810 8.235116 8.266122 41 H 5.936938 6.333014 6.118719 6.072876 5.935511 42 H 4.305256 5.242187 5.253397 4.230485 2.932723 43 H 4.676236 5.872495 6.281185 5.509593 4.187854 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888501 2.423184 0.000000 24 C 3.612668 2.216478 1.367979 0.000000 25 C 4.863658 3.586778 2.540216 1.475023 0.000000 26 C 6.096934 4.721637 3.025054 2.507420 1.400788 27 C 7.281521 5.973488 4.408038 3.778605 2.421870 28 C 7.448667 6.305939 5.209626 4.268497 2.793599 29 C 6.486130 5.516512 4.953220 3.763931 2.421398 30 C 5.124801 4.130417 3.771736 2.484810 1.400264 31 C 8.829765 7.726979 6.623921 5.706901 4.232016 32 H 6.321306 7.339929 9.052545 9.476334 10.909270 33 H 4.999054 6.449844 8.782954 8.594980 9.769443 34 H 2.969138 3.077017 4.280073 4.703078 6.054297 35 H 4.841399 5.243133 6.652510 6.263859 6.981071 36 H 1.085548 2.129266 4.483625 3.906538 4.937327 37 H 4.931064 3.482313 1.080016 2.211308 2.944222 38 H 6.291842 4.839868 2.725622 2.734129 2.161298 39 H 8.227164 6.869155 5.071902 4.655411 3.406643 40 H 6.949107 6.155192 5.896390 4.634514 3.406246 41 H 4.466448 3.729724 4.035387 2.673208 2.145417 42 H 2.752652 4.145293 6.481075 6.199355 7.341289 43 H 3.076891 4.101363 6.080543 6.111889 7.380166 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407896 1.399741 0.000000 29 C 2.788416 2.425814 1.398693 0.000000 30 C 2.414729 2.789897 2.408826 1.386845 0.000000 31 C 3.722483 2.455987 1.438417 2.456758 3.724438 32 H 11.926647 13.249840 13.639912 12.770324 11.392990 33 H 11.046688 12.169641 12.156913 11.016216 9.767020 34 H 6.987767 8.268426 8.716413 7.998889 6.666687 35 H 8.113872 8.972518 8.842485 7.824516 6.827646 36 H 6.255962 7.319323 7.302886 6.216875 4.927155 37 H 2.915008 4.248630 5.283825 5.309250 4.310807 38 H 1.084743 2.134021 3.386477 3.873059 3.402465 39 H 2.150014 1.084141 2.154838 3.406065 3.874002 40 H 3.872663 3.406133 2.153642 1.084279 2.150846 41 H 3.392412 3.873314 3.395478 2.149288 1.083499 42 H 8.599484 9.712780 9.737409 8.652869 7.386927 43 H 8.469116 9.681012 9.932955 9.029754 7.719451 31 32 33 34 35 31 C 0.000000 32 H 15.055168 0.000000 33 H 13.448020 4.165316 0.000000 34 H 10.114862 5.563437 6.090508 0.000000 35 H 9.972480 8.010241 6.995533 4.185516 0.000000 36 H 8.621950 6.890955 4.865846 3.979689 5.081206 37 H 6.626596 9.742627 9.760783 4.969240 7.443518 38 H 4.587935 11.772315 11.255391 6.879494 8.490166 39 H 2.672045 14.060923 13.147981 9.054600 9.897546 40 H 2.673183 13.251737 11.202813 8.614151 7.985142 41 H 4.603185 10.767606 8.885532 6.259233 6.130247 42 H 11.044850 5.193442 2.568809 4.792210 6.214302 43 H 11.292358 4.797410 3.536032 4.764027 7.282510 36 37 38 39 40 36 H 0.000000 37 H 5.557390 0.000000 38 H 6.605435 2.255842 0.000000 39 H 8.318912 4.703383 2.462613 0.000000 40 H 6.540212 6.331034 4.957273 4.297940 0.000000 41 H 4.123396 4.781250 4.293427 4.957438 2.486198 42 H 2.492685 7.489865 8.827361 10.679822 8.921224 43 H 3.226472 6.963454 8.497846 10.548345 9.471182 41 42 43 41 H 0.000000 42 H 6.571057 0.000000 43 H 7.095847 1.782416 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): 0.3255872 0.0636694 0.0617262 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97492 -25.28561 -25.27324 -19.67604 -14.87184 Alpha occ. eigenvalues -- -14.81134 -14.77987 -14.76883 -14.76716 -10.66516 Alpha occ. eigenvalues -- -10.66105 -10.65041 -10.64180 -10.63301 -10.62755 Alpha occ. eigenvalues -- -10.61416 -10.61352 -10.60992 -10.60387 -10.60084 Alpha occ. eigenvalues -- -10.59492 -10.59437 -10.59088 -10.58703 -10.58046 Alpha occ. eigenvalues -- -10.57900 -10.57848 -10.57399 -10.56863 -10.55022 Alpha occ. eigenvalues -- -8.32032 -6.24000 -6.23771 -6.23584 -1.38164 Alpha occ. eigenvalues -- -1.37302 -1.22242 -1.19539 -1.09632 -1.03245 Alpha occ. eigenvalues -- -1.02002 -1.01605 -0.98591 -0.96797 -0.95382 Alpha occ. eigenvalues -- -0.91105 -0.90658 -0.86630 -0.86434 -0.85714 Alpha occ. eigenvalues -- -0.84777 -0.81588 -0.75115 -0.73572 -0.73180 Alpha occ. eigenvalues -- -0.71789 -0.71131 -0.70846 -0.69816 -0.66606 Alpha occ. eigenvalues -- -0.65314 -0.64352 -0.64050 -0.63768 -0.62148 Alpha occ. eigenvalues -- -0.61690 -0.59966 -0.59690 -0.57889 -0.57263 Alpha occ. eigenvalues -- -0.56970 -0.56475 -0.55178 -0.54256 -0.53800 Alpha occ. eigenvalues -- -0.53405 -0.52490 -0.51583 -0.51196 -0.51125 Alpha occ. eigenvalues -- -0.50662 -0.49532 -0.49436 -0.48017 -0.47833 Alpha occ. eigenvalues -- -0.47503 -0.46424 -0.45473 -0.44845 -0.44428 Alpha occ. eigenvalues -- -0.44198 -0.43126 -0.42258 -0.41969 -0.40456 Alpha occ. eigenvalues -- -0.39879 -0.39399 -0.36823 -0.36607 -0.35956 Alpha occ. eigenvalues -- -0.35728 -0.34894 -0.34262 -0.33481 -0.32756 Alpha occ. eigenvalues -- -0.31006 -0.28689 -0.27053 Alpha virt. eigenvalues -- -0.06696 -0.03423 -0.00033 0.01739 0.03326 Alpha virt. eigenvalues -- 0.04655 0.06193 0.07798 0.08283 0.08490 Alpha virt. eigenvalues -- 0.09228 0.10857 0.12306 0.13837 0.14578 Alpha virt. eigenvalues -- 0.15125 0.15327 0.16327 0.16976 0.17374 Alpha virt. eigenvalues -- 0.17696 0.18594 0.19037 0.19883 0.20233 Alpha virt. eigenvalues -- 0.20336 0.21404 0.21980 0.22932 0.23096 Alpha virt. eigenvalues -- 0.23871 0.24209 0.24623 0.25383 0.26931 Alpha virt. eigenvalues -- 0.27357 0.28232 0.28872 0.29152 0.29452 Alpha virt. eigenvalues -- 0.30900 0.31944 0.33186 0.34040 0.34188 Alpha virt. eigenvalues -- 0.35899 0.36428 0.36769 0.38684 0.39272 Alpha virt. eigenvalues -- 0.39864 0.40599 0.41884 0.43272 0.44006 Alpha virt. eigenvalues -- 0.44972 0.46670 0.47411 0.49582 0.50971 Alpha virt. eigenvalues -- 0.51577 0.52524 0.53634 0.53946 0.54142 Alpha virt. eigenvalues -- 0.54874 0.55467 0.55862 0.56615 0.57020 Alpha virt. eigenvalues -- 0.57808 0.58018 0.58422 0.58949 0.59212 Alpha virt. eigenvalues -- 0.59897 0.60265 0.60597 0.61501 0.61809 Alpha virt. eigenvalues -- 0.62256 0.62543 0.63041 0.63521 0.64168 Alpha virt. eigenvalues -- 0.64540 0.64585 0.64750 0.66259 0.66526 Alpha virt. eigenvalues -- 0.67592 0.67813 0.69227 0.69423 0.69915 Alpha virt. eigenvalues -- 0.70527 0.70845 0.71062 0.71673 0.72340 Alpha virt. eigenvalues -- 0.72799 0.73538 0.74579 0.75301 0.75440 Alpha virt. eigenvalues -- 0.76645 0.77610 0.78095 0.78645 0.79937 Alpha virt. eigenvalues -- 0.80441 0.80901 0.81887 0.82208 0.82534 Alpha virt. eigenvalues -- 0.83204 0.83876 0.84156 0.84443 0.86428 Alpha virt. eigenvalues -- 0.86804 0.87030 0.87330 0.88031 0.88578 Alpha virt. eigenvalues -- 0.88942 0.89071 0.89859 0.89975 0.90667 Alpha virt. eigenvalues -- 0.90983 0.91594 0.92093 0.92710 0.93087 Alpha virt. eigenvalues -- 0.93825 0.95049 0.95235 0.95724 0.97151 Alpha virt. eigenvalues -- 0.97740 0.97846 0.98775 1.00042 1.00954 Alpha virt. eigenvalues -- 1.02052 1.02798 1.03616 1.04192 1.04734 Alpha virt. eigenvalues -- 1.05413 1.06665 1.07221 1.08349 1.09020 Alpha virt. eigenvalues -- 1.11330 1.13484 1.14484 1.15235 1.15376 Alpha virt. eigenvalues -- 1.18038 1.18638 1.18801 1.20693 1.21889 Alpha virt. eigenvalues -- 1.23111 1.23870 1.25164 1.26317 1.27477 Alpha virt. eigenvalues -- 1.28322 1.28893 1.29340 1.29607 1.31908 Alpha virt. eigenvalues -- 1.32932 1.34143 1.35928 1.36815 1.37144 Alpha virt. eigenvalues -- 1.38137 1.38852 1.39516 1.39935 1.40941 Alpha virt. eigenvalues -- 1.42194 1.42778 1.43368 1.43587 1.44049 Alpha virt. eigenvalues -- 1.44395 1.45366 1.46658 1.47326 1.48021 Alpha virt. eigenvalues -- 1.48415 1.49140 1.49505 1.51155 1.52387 Alpha virt. eigenvalues -- 1.52504 1.53957 1.55547 1.56731 1.57030 Alpha virt. eigenvalues -- 1.57116 1.57325 1.58087 1.59031 1.60109 Alpha virt. eigenvalues -- 1.62555 1.65153 1.66377 1.68797 1.69557 Alpha virt. eigenvalues -- 1.70120 1.70755 1.71582 1.74811 1.75567 Alpha virt. eigenvalues -- 1.76179 1.77281 1.78705 1.79802 1.81498 Alpha virt. eigenvalues -- 1.81894 1.82474 1.84219 1.84595 1.84690 Alpha virt. eigenvalues -- 1.85788 1.85881 1.86582 1.87197 1.89028 Alpha virt. eigenvalues -- 1.90406 1.90894 1.91300 1.91797 1.93284 Alpha virt. eigenvalues -- 1.93885 1.95684 1.95761 1.96628 1.97079 Alpha virt. eigenvalues -- 1.98013 1.98319 1.98612 1.99788 2.00652 Alpha virt. eigenvalues -- 2.01093 2.01188 2.01673 2.02053 2.03375 Alpha virt. eigenvalues -- 2.04502 2.05049 2.05234 2.05913 2.07028 Alpha virt. eigenvalues -- 2.07972 2.09109 2.09872 2.10711 2.11814 Alpha virt. eigenvalues -- 2.13047 2.14302 2.14736 2.15330 2.15493 Alpha virt. eigenvalues -- 2.17960 2.18679 2.19025 2.20683 2.21725 Alpha virt. eigenvalues -- 2.22355 2.23093 2.23914 2.26152 2.26972 Alpha virt. eigenvalues -- 2.28158 2.29389 2.30423 2.30590 2.31206 Alpha virt. eigenvalues -- 2.32033 2.32563 2.32997 2.33417 2.35077 Alpha virt. eigenvalues -- 2.36875 2.37916 2.38780 2.40086 2.40710 Alpha virt. eigenvalues -- 2.41605 2.41761 2.42546 2.43311 2.43901 Alpha virt. eigenvalues -- 2.44930 2.46423 2.47070 2.47367 2.49085 Alpha virt. eigenvalues -- 2.49752 2.50633 2.51145 2.51689 2.52228 Alpha virt. eigenvalues -- 2.52723 2.55089 2.55648 2.56194 2.58192 Alpha virt. eigenvalues -- 2.58263 2.59772 2.60542 2.60894 2.61346 Alpha virt. eigenvalues -- 2.61588 2.63163 2.64048 2.64128 2.64761 Alpha virt. eigenvalues -- 2.65599 2.65872 2.66704 2.68378 2.68895 Alpha virt. eigenvalues -- 2.69198 2.70280 2.71286 2.72009 2.74773 Alpha virt. eigenvalues -- 2.75446 2.77033 2.78321 2.79118 2.80517 Alpha virt. eigenvalues -- 2.81903 2.84441 2.85766 2.86060 2.86394 Alpha virt. eigenvalues -- 2.87155 2.88324 2.90317 2.90857 2.93017 Alpha virt. eigenvalues -- 2.95455 2.96783 2.97650 3.02724 3.04667 Alpha virt. eigenvalues -- 3.05392 3.05754 3.05956 3.09345 3.12157 Alpha virt. eigenvalues -- 3.12797 3.16577 3.18120 3.19545 3.19951 Alpha virt. eigenvalues -- 3.23700 3.26011 3.26473 3.28929 3.35259 Alpha virt. eigenvalues -- 3.38877 3.39490 3.40994 3.44411 3.46233 Alpha virt. eigenvalues -- 3.49062 3.50696 3.52278 3.56471 3.58232 Alpha virt. eigenvalues -- 3.78136 3.82574 4.00409 4.02986 4.06002 Alpha virt. eigenvalues -- 4.07060 4.08682 4.12641 4.13847 4.16530 Alpha virt. eigenvalues -- 4.16781 4.18622 4.20370 4.22886 4.28916 Alpha virt. eigenvalues -- 4.31922 4.36819 4.38161 4.40569 4.43470 Alpha virt. eigenvalues -- 4.43747 4.44921 4.47746 4.54921 4.64632 Alpha virt. eigenvalues -- 4.70108 4.72748 4.78405 4.91525 5.15476 Alpha virt. eigenvalues -- 5.42854 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.280959 -0.000011 0.000000 0.005730 -0.000179 0.000000 2 F -0.000011 9.095702 0.000000 -0.000000 0.000000 0.000000 3 F 0.000000 0.000000 9.118790 0.000014 0.000009 -0.000177 4 O 0.005730 -0.000000 0.000014 8.203993 0.290146 -0.000014 5 H -0.000179 0.000000 0.000009 0.290146 0.315749 0.000245 6 N 0.000000 0.000000 -0.000177 -0.000014 0.000245 6.736199 7 N 0.000017 -0.000000 -0.000044 -0.021272 0.050843 -0.067558 8 N -0.000009 0.000000 -0.005145 -0.003265 -0.005577 -0.081268 9 N -0.087481 0.000000 -0.000000 0.000082 0.000002 0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000031 0.000304 -0.000424 0.463056 12 C 0.000000 -0.000000 0.005667 -0.000248 0.000888 0.515498 13 C 0.000420 0.000000 0.001065 -0.048325 -0.006733 0.004757 14 C 0.000425 -0.000014 -0.002849 0.249690 -0.027230 -0.000313 15 C -0.002138 0.002932 -0.062903 -0.056541 -0.003317 -0.000069 16 C 0.002034 -0.043379 0.001482 0.000191 0.000842 -0.000000 17 C 0.000812 0.279852 0.000079 0.000966 -0.000008 0.000000 18 C -0.000004 -0.041595 0.002283 -0.000025 -0.000001 -0.000000 19 C -0.000036 0.003831 -0.039213 -0.000025 -0.000003 0.000002 20 C -0.000184 0.000099 0.259681 0.001268 0.000084 0.000005 21 C -0.072236 0.000001 0.002136 -0.043561 0.006413 0.000003 22 C 0.327800 0.000001 -0.000006 -0.002751 0.000029 0.000000 23 C 0.298046 0.000000 0.000000 0.000390 -0.000002 0.000000 24 C -0.074381 -0.000000 0.000000 0.000009 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0.000000 41 H 0.000094 0.000000 0.000000 -0.000000 0.000000 0.000000 42 H -0.000008 0.000000 0.007590 0.002806 -0.000077 0.000249 43 H 0.000049 -0.000000 0.000307 0.000033 0.000120 -0.000142 7 8 9 10 11 12 1 S 0.000017 -0.000009 -0.087481 -0.000000 -0.000000 0.000000 2 F -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F -0.000044 -0.005145 -0.000000 0.000000 0.000031 0.005667 4 O -0.021272 -0.003265 0.000082 0.000000 0.000304 -0.000248 5 H 0.050843 -0.005577 0.000002 0.000000 -0.000424 0.000888 6 N -0.067558 -0.081268 0.000000 0.000000 0.463056 0.515498 7 N 6.852288 0.256130 0.000000 0.000000 0.470894 -0.110273 8 N 0.256130 6.799754 0.000000 0.000000 -0.121370 0.380517 9 N 0.000000 0.000000 6.915253 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.699307 0.000000 0.000000 11 C 0.470894 -0.121370 0.000000 0.000000 4.664265 -0.121262 12 C -0.110273 0.380517 -0.000000 0.000000 -0.121262 4.675276 13 C -0.055863 0.234015 -0.000029 0.000000 0.008578 -0.034679 14 C 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0.000000 -0.000000 -0.000000 0.000000 -0.036068 9 N 0.004191 0.000018 0.000001 -0.000003 0.014484 -0.000004 10 N 0.000000 -0.000000 0.000563 0.000542 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000236 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.001792 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.384416 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000001 -0.026861 15 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.001421 16 C -0.000002 0.000000 -0.000000 0.000000 0.000000 -0.000207 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 0.000126 20 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000264 21 C -0.000068 0.000000 0.000000 -0.000000 -0.000032 0.000992 22 C 0.002078 -0.000003 -0.000000 0.000000 -0.000285 0.000277 23 C 0.360627 0.004825 0.000005 0.000001 0.000600 -0.000000 24 C -0.003992 -0.010985 -0.000167 -0.000164 -0.010867 0.000000 25 C -0.006124 -0.034898 0.002552 0.002693 -0.037711 0.000000 26 C 0.002659 0.371266 -0.027154 0.000556 0.004346 -0.000000 27 C 0.000122 -0.031056 0.378258 0.003786 0.000517 -0.000000 28 C -0.000000 0.003376 -0.038828 -0.039891 0.003414 0.000000 29 C 0.000003 0.000568 0.003723 0.378990 -0.033518 -0.000000 30 C -0.000204 0.004554 0.000591 -0.027045 0.377345 -0.000000 31 C 0.000000 -0.000202 -0.004690 -0.004865 -0.000178 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 0.001291 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 0.000067 0.001519 37 H 0.477783 0.001752 -0.000000 0.000000 -0.000008 0.000000 38 H 0.001752 0.553087 -0.004122 0.000015 -0.000130 0.000000 39 H -0.000000 -0.004122 0.525064 -0.000130 0.000014 0.000000 40 H 0.000000 0.000015 -0.000130 0.524985 -0.003934 -0.000000 41 H -0.000008 -0.000130 0.000014 -0.003934 0.522081 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.507425 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.019723 43 1 S 0.000049 2 F -0.000000 3 F 0.000307 4 O 0.000033 5 H 0.000120 6 N -0.000142 7 N 0.000254 8 N -0.042453 9 N -0.000003 10 N 0.000000 11 C 0.000159 12 C 0.000940 13 C 0.386712 14 C -0.041451 15 C 0.005691 16 C -0.000082 17 C -0.000000 18 C 0.000000 19 C 0.000002 20 C 0.000055 21 C -0.003607 22 C -0.000072 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 -0.000007 34 H -0.000008 35 H -0.000000 36 H 0.000600 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.019723 43 H 0.518821 Mulliken charges: 1 1 S 0.339744 2 F -0.296665 3 F -0.290942 4 O -0.586364 5 H 0.378009 6 N -0.503073 7 N -0.336512 8 N -0.284593 9 N -0.497587 10 N -0.493602 11 C 0.223944 12 C 0.286126 13 C -0.093063 14 C 0.296199 15 C -0.128478 16 C -0.136350 17 C 0.326439 18 C -0.173120 19 C -0.103813 20 C 0.330896 21 C -0.157302 22 C 0.088266 23 C -0.391358 24 C 0.253070 25 C 0.066856 26 C -0.150873 27 C -0.110912 28 C 0.048158 29 C -0.105322 30 C -0.143030 31 C 0.250090 32 H 0.171135 33 H 0.190635 34 H 0.169878 35 H 0.170968 36 H 0.198327 37 H 0.189613 38 H 0.141920 39 H 0.164319 40 H 0.164463 41 H 0.163700 42 H 0.176398 43 H 0.193808 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.339744 2 F -0.296665 3 F -0.290942 4 O -0.208355 6 N -0.503073 7 N -0.336512 8 N -0.284593 9 N -0.497587 10 N -0.493602 11 C 0.395079 12 C 0.476761 13 C 0.277143 14 C 0.296199 15 C -0.128478 16 C 0.033527 17 C 0.326439 18 C -0.002152 19 C -0.103813 20 C 0.330896 21 C 0.041025 22 C 0.088266 23 C -0.201746 24 C 0.253070 25 C 0.066856 26 C -0.008953 27 C 0.053407 28 C 0.048158 29 C 0.059140 30 C 0.020670 31 C 0.250090 Electronic spatial extent (au): = 99970.0489 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7456 Y= -4.0455 Z= -2.7831 Tot= 5.6259 Quadrupole moment (field-independent basis, Debye-Ang): XX= -160.0642 YY= -233.1403 ZZ= -289.4570 XY= 22.6858 XZ= 27.5447 YZ= -63.2153 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 67.4896 YY= -5.5865 ZZ= -61.9032 XY= 22.6858 XZ= 27.5447 YZ= -63.2153 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -968.5139 YYY= -4629.6364 ZZZ= -6108.2070 XYY= -181.5775 XXY= -1192.0274 XXZ= -1089.4732 XZZ= -171.3637 YZZ= -2817.5994 YYZ= -1991.3264 XYZ= 265.6482 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7469.1676 YYYY= -69221.1827 ZZZZ= -113420.5173 XXXY= -6888.6202 XXXZ= -3949.3747 YYYX= -6560.8944 YYYZ= -36132.3542 ZZZX= -2894.8547 ZZZY= -56208.2027 XXYY= -10588.1084 XXZZ= -12222.3422 YYZZ= -37631.5549 XXYZ= -8223.4933 YYXZ= 797.1066 ZZXY= -489.4660 N-N= 2.864631793213D+03 E-N=-9.834988456045D+03 KE= 1.742184531558D+03 GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. -- MAURICE CHEVALIER Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sat Apr 1 09:29:10 2023. Job cpu time: 1 days 13 hours 23 minutes 36.6 seconds. Elapsed time: 0 days 9 hours 21 minutes 40.2 seconds. File lengths (MBytes): RWF= 267 Int= 0 D2E= 0 Chk= 26 Scr= 1